USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 346 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 12 SER OG : rot -139:sc= 2.36 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0.565 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 8 THR OG1 : rot -168:sc= -0.569 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0472 USER MOD Single : A 15 GLN : amide:sc= -0.462 K(o=-0.46,f=-11!) USER MOD Single : A 18 ASN : amide:sc= -0.47 K(o=-0.47,f=-3!) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.37 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ -142:sc= -1.87 (180deg=-4.19!) USER MOD Single : B 3 ASN : amide:sc= -0.317 K(o=-0.32,f=-2!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.79 K(o=-1.8,f=-0.13) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0843 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 150:sc= -1.52! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.251 4.520 2.416 1.00 0.00 N ATOM 11 CA ILE A 2 -6.572 4.029 1.183 1.00 0.00 C ATOM 12 C ILE A 2 -6.321 5.202 0.236 1.00 0.00 C ATOM 13 O ILE A 2 -5.239 5.752 0.181 1.00 0.00 O ATOM 14 CB ILE A 2 -7.458 2.985 0.499 1.00 0.00 C ATOM 15 CG1 ILE A 2 -7.790 1.873 1.497 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.719 2.393 -0.702 1.00 0.00 C ATOM 17 CD1 ILE A 2 -6.500 1.353 2.133 1.00 0.00 C ATOM 0 HA ILE A 2 -5.617 3.574 1.446 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.380 3.456 0.157 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.461 2.251 2.268 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.311 1.060 0.991 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.351 1.650 -1.188 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.482 3.187 -1.410 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.797 1.920 -0.365 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.738 0.561 2.843 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.845 0.959 1.356 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.997 2.168 2.653 1.00 0.00 H new ATOM 29 N VAL A 3 -7.318 5.593 -0.499 1.00 0.00 N ATOM 30 CA VAL A 3 -7.163 6.735 -1.441 1.00 0.00 C ATOM 31 C VAL A 3 -6.677 7.948 -0.657 1.00 0.00 C ATOM 32 O VAL A 3 -5.753 8.637 -1.041 1.00 0.00 O ATOM 33 CB VAL A 3 -8.535 7.016 -2.092 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.905 8.507 -2.028 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.496 6.571 -3.555 1.00 0.00 C ATOM 0 H VAL A 3 -8.245 5.167 -0.489 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.438 6.508 -2.222 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.291 6.458 -1.538 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.877 8.661 -2.497 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.950 8.826 -0.987 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.151 9.092 -2.555 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.462 6.767 -4.021 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.720 7.125 -4.083 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.279 5.504 -3.605 1.00 0.00 H new ATOM 45 N GLU A 4 -7.320 8.208 0.433 1.00 0.00 N ATOM 46 CA GLU A 4 -6.949 9.382 1.274 1.00 0.00 C ATOM 47 C GLU A 4 -5.465 9.334 1.646 1.00 0.00 C ATOM 48 O GLU A 4 -4.849 10.351 1.893 1.00 0.00 O ATOM 49 CB GLU A 4 -7.793 9.378 2.549 1.00 0.00 C ATOM 50 CG GLU A 4 -7.672 10.735 3.244 1.00 0.00 C ATOM 51 CD GLU A 4 -8.919 10.982 4.097 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.015 10.383 5.156 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.754 11.765 3.676 1.00 0.00 O ATOM 0 H GLU A 4 -8.099 7.654 0.789 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.136 10.293 0.705 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.836 9.173 2.307 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.459 8.584 3.217 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.780 10.757 3.870 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.562 11.527 2.503 1.00 0.00 H new ATOM 60 N GLN A 5 -4.887 8.170 1.699 1.00 0.00 N ATOM 61 CA GLN A 5 -3.442 8.076 2.070 1.00 0.00 C ATOM 62 C GLN A 5 -2.594 7.760 0.837 1.00 0.00 C ATOM 63 O GLN A 5 -1.459 8.182 0.727 1.00 0.00 O ATOM 64 CB GLN A 5 -3.249 6.969 3.108 1.00 0.00 C ATOM 65 CG GLN A 5 -3.731 7.453 4.478 1.00 0.00 C ATOM 66 CD GLN A 5 -2.564 8.084 5.238 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.085 9.138 4.874 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.083 7.478 6.291 1.00 0.00 N ATOM 0 H GLN A 5 -5.346 7.280 1.503 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.126 9.033 2.485 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.803 6.079 2.811 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.197 6.687 3.161 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.534 8.180 4.356 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.140 6.618 5.047 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.485 6.592 6.598 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.306 7.891 6.806 1.00 0.00 H new ATOM 77 N CYS A 6 -3.127 7.008 -0.080 1.00 0.00 N ATOM 78 CA CYS A 6 -2.344 6.642 -1.297 1.00 0.00 C ATOM 79 C CYS A 6 -2.751 7.520 -2.480 1.00 0.00 C ATOM 80 O CYS A 6 -1.922 7.949 -3.256 1.00 0.00 O ATOM 81 CB CYS A 6 -2.618 5.182 -1.657 1.00 0.00 C ATOM 82 SG CYS A 6 -1.836 4.089 -0.447 1.00 0.00 S ATOM 0 H CYS A 6 -4.073 6.628 -0.043 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.285 6.790 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.693 5.001 -1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.235 4.967 -2.655 1.00 0.00 H new ATOM 87 N CYS A 7 -4.017 7.775 -2.645 1.00 0.00 N ATOM 88 CA CYS A 7 -4.448 8.610 -3.797 1.00 0.00 C ATOM 89 C CYS A 7 -4.181 10.081 -3.481 1.00 0.00 C ATOM 90 O CYS A 7 -3.523 10.780 -4.226 1.00 0.00 O ATOM 91 CB CYS A 7 -5.946 8.410 -4.043 1.00 0.00 C ATOM 92 SG CYS A 7 -6.437 9.131 -5.638 1.00 0.00 S ATOM 0 H CYS A 7 -4.767 7.444 -2.037 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.891 8.317 -4.687 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.183 7.346 -4.031 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.517 8.873 -3.238 1.00 0.00 H new ATOM 97 N THR A 8 -4.693 10.555 -2.379 1.00 0.00 N ATOM 98 CA THR A 8 -4.480 11.981 -2.008 1.00 0.00 C ATOM 99 C THR A 8 -2.990 12.240 -1.776 1.00 0.00 C ATOM 100 O THR A 8 -2.558 13.371 -1.677 1.00 0.00 O ATOM 101 CB THR A 8 -5.259 12.295 -0.729 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.610 11.887 -0.886 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.207 13.800 -0.457 1.00 0.00 C ATOM 0 H THR A 8 -5.251 10.014 -1.718 1.00 0.00 H new ATOM 0 HA THR A 8 -4.833 12.620 -2.817 1.00 0.00 H new ATOM 0 HB THR A 8 -4.814 11.760 0.109 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.149 12.253 -0.154 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.762 14.024 0.454 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.170 14.112 -0.336 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.652 14.337 -1.295 1.00 0.00 H new ATOM 111 N SER A 9 -2.196 11.207 -1.689 1.00 0.00 N ATOM 112 CA SER A 9 -0.738 11.417 -1.461 1.00 0.00 C ATOM 113 C SER A 9 -0.013 10.069 -1.418 1.00 0.00 C ATOM 114 O SER A 9 -0.562 9.044 -1.763 1.00 0.00 O ATOM 115 CB SER A 9 -0.537 12.149 -0.135 1.00 0.00 C ATOM 116 OG SER A 9 -1.564 11.766 0.770 1.00 0.00 O ATOM 0 H SER A 9 -2.491 10.234 -1.765 1.00 0.00 H new ATOM 0 HA SER A 9 -0.328 12.012 -2.277 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.441 11.908 0.283 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.559 13.227 -0.294 1.00 0.00 H new ATOM 0 HG SER A 9 -1.439 12.232 1.623 1.00 0.00 H new ATOM 122 N ILE A 10 1.222 10.066 -1.000 1.00 0.00 N ATOM 123 CA ILE A 10 1.992 8.795 -0.936 1.00 0.00 C ATOM 124 C ILE A 10 1.601 8.021 0.322 1.00 0.00 C ATOM 125 O ILE A 10 1.008 8.560 1.236 1.00 0.00 O ATOM 126 CB ILE A 10 3.490 9.107 -0.884 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.920 9.824 -2.167 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.279 7.803 -0.745 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.433 11.274 -2.137 1.00 0.00 C ATOM 0 H ILE A 10 1.733 10.895 -0.698 1.00 0.00 H new ATOM 0 HA ILE A 10 1.770 8.196 -1.819 1.00 0.00 H new ATOM 0 HB ILE A 10 3.690 9.751 -0.028 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.005 9.797 -2.264 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.510 9.311 -3.037 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.345 8.025 -0.708 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.982 7.294 0.172 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.072 7.160 -1.600 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.741 11.780 -3.052 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.346 11.291 -2.061 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.865 11.785 -1.276 1.00 0.00 H new ATOM 141 N CYS A 11 1.936 6.762 0.380 1.00 0.00 N ATOM 142 CA CYS A 11 1.595 5.954 1.581 1.00 0.00 C ATOM 143 C CYS A 11 2.672 4.892 1.795 1.00 0.00 C ATOM 144 O CYS A 11 3.728 4.935 1.195 1.00 0.00 O ATOM 145 CB CYS A 11 0.237 5.277 1.382 1.00 0.00 C ATOM 146 SG CYS A 11 0.066 4.752 -0.339 1.00 0.00 S ATOM 0 H CYS A 11 2.432 6.258 -0.355 1.00 0.00 H new ATOM 0 HA CYS A 11 1.544 6.605 2.454 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.148 4.417 2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.566 5.966 1.644 1.00 0.00 H new ATOM 151 N SER A 12 2.420 3.949 2.657 1.00 0.00 N ATOM 152 CA SER A 12 3.435 2.892 2.923 1.00 0.00 C ATOM 153 C SER A 12 3.212 1.689 2.003 1.00 0.00 C ATOM 154 O SER A 12 2.096 1.316 1.701 1.00 0.00 O ATOM 155 CB SER A 12 3.323 2.444 4.376 1.00 0.00 C ATOM 156 OG SER A 12 4.213 3.212 5.175 1.00 0.00 O ATOM 0 H SER A 12 1.554 3.864 3.190 1.00 0.00 H new ATOM 0 HA SER A 12 4.428 3.300 2.732 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.299 2.569 4.729 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.562 1.384 4.461 1.00 0.00 H new ATOM 0 HG SER A 12 4.652 2.629 5.828 1.00 0.00 H new ATOM 162 N LEU A 13 4.279 1.076 1.565 1.00 0.00 N ATOM 163 CA LEU A 13 4.163 -0.114 0.672 1.00 0.00 C ATOM 164 C LEU A 13 3.729 -1.318 1.503 1.00 0.00 C ATOM 165 O LEU A 13 2.701 -1.915 1.253 1.00 0.00 O ATOM 166 CB LEU A 13 5.531 -0.388 0.030 1.00 0.00 C ATOM 167 CG LEU A 13 5.586 -1.804 -0.560 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.896 -2.815 0.545 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.243 -2.152 -1.208 1.00 0.00 C ATOM 0 H LEU A 13 5.235 1.351 1.790 1.00 0.00 H new ATOM 0 HA LEU A 13 3.426 0.069 -0.109 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.722 0.345 -0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.317 -0.270 0.776 1.00 0.00 H new ATOM 0 HG LEU A 13 6.371 -1.842 -1.315 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.934 -3.818 0.120 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.859 -2.576 0.997 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.117 -2.772 1.306 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.290 -3.158 -1.624 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.454 -2.106 -0.457 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.028 -1.439 -2.004 1.00 0.00 H new ATOM 181 N TYR A 14 4.492 -1.681 2.500 1.00 0.00 N ATOM 182 CA TYR A 14 4.086 -2.842 3.334 1.00 0.00 C ATOM 183 C TYR A 14 2.635 -2.640 3.738 1.00 0.00 C ATOM 184 O TYR A 14 1.853 -3.569 3.806 1.00 0.00 O ATOM 185 CB TYR A 14 4.963 -2.930 4.585 1.00 0.00 C ATOM 186 CG TYR A 14 5.302 -1.543 5.079 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.351 -0.803 5.797 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.569 -1.000 4.830 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.670 0.480 6.265 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.886 0.283 5.297 1.00 0.00 C ATOM 191 CZ TYR A 14 5.936 1.023 6.014 1.00 0.00 C ATOM 192 OH TYR A 14 6.252 2.284 6.476 1.00 0.00 O ATOM 0 H TYR A 14 5.366 -1.229 2.768 1.00 0.00 H new ATOM 0 HA TYR A 14 4.203 -3.767 2.770 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.443 -3.485 5.365 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.878 -3.478 4.360 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.374 -1.221 5.989 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.302 -1.570 4.278 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.939 1.050 6.819 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.863 0.702 5.104 1.00 0.00 H new ATOM 0 HH TYR A 14 7.170 2.507 6.215 1.00 0.00 H new ATOM 202 N GLN A 15 2.272 -1.419 3.988 1.00 0.00 N ATOM 203 CA GLN A 15 0.870 -1.118 4.371 1.00 0.00 C ATOM 204 C GLN A 15 -0.034 -1.429 3.177 1.00 0.00 C ATOM 205 O GLN A 15 -1.061 -2.064 3.314 1.00 0.00 O ATOM 206 CB GLN A 15 0.764 0.359 4.805 1.00 0.00 C ATOM 207 CG GLN A 15 -0.170 1.155 3.885 1.00 0.00 C ATOM 208 CD GLN A 15 -0.408 2.544 4.481 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.308 3.478 4.180 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.390 2.719 5.321 1.00 0.00 N ATOM 0 H GLN A 15 2.891 -0.609 3.943 1.00 0.00 H new ATOM 0 HA GLN A 15 0.553 -1.732 5.214 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.397 0.412 5.830 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.755 0.812 4.798 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.269 1.244 2.891 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.118 0.630 3.769 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.991 1.935 5.574 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.557 3.640 5.725 1.00 0.00 H new ATOM 219 N LEU A 16 0.346 -1.007 2.004 1.00 0.00 N ATOM 220 CA LEU A 16 -0.498 -1.313 0.817 1.00 0.00 C ATOM 221 C LEU A 16 -0.391 -2.806 0.531 1.00 0.00 C ATOM 222 O LEU A 16 -1.238 -3.388 -0.119 1.00 0.00 O ATOM 223 CB LEU A 16 -0.070 -0.463 -0.407 1.00 0.00 C ATOM 224 CG LEU A 16 1.049 -1.126 -1.239 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.554 -2.397 -1.922 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.483 -0.163 -2.342 1.00 0.00 C ATOM 0 H LEU A 16 1.193 -0.470 1.817 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.537 -1.056 1.021 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.937 -0.292 -1.045 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.270 0.514 -0.063 1.00 0.00 H new ATOM 0 HG LEU A 16 1.869 -1.369 -0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.366 -2.839 -2.500 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.216 -3.108 -1.168 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.274 -2.153 -2.588 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.274 -0.622 -2.936 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.631 0.062 -2.984 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.854 0.759 -1.895 1.00 0.00 H new ATOM 238 N GLU A 17 0.640 -3.436 1.020 1.00 0.00 N ATOM 239 CA GLU A 17 0.796 -4.895 0.783 1.00 0.00 C ATOM 240 C GLU A 17 -0.354 -5.628 1.469 1.00 0.00 C ATOM 241 O GLU A 17 -0.798 -6.666 1.026 1.00 0.00 O ATOM 242 CB GLU A 17 2.136 -5.371 1.350 1.00 0.00 C ATOM 243 CG GLU A 17 2.458 -6.762 0.798 1.00 0.00 C ATOM 244 CD GLU A 17 3.897 -7.134 1.158 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.225 -7.085 2.332 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.647 -7.464 0.254 1.00 0.00 O ATOM 0 H GLU A 17 1.380 -3.003 1.573 1.00 0.00 H new ATOM 0 HA GLU A 17 0.777 -5.103 -0.287 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.926 -4.670 1.082 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.092 -5.401 2.439 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.767 -7.497 1.211 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.328 -6.774 -0.284 1.00 0.00 H new ATOM 253 N ASN A 18 -0.854 -5.075 2.536 1.00 0.00 N ATOM 254 CA ASN A 18 -1.997 -5.717 3.242 1.00 0.00 C ATOM 255 C ASN A 18 -3.204 -5.705 2.308 1.00 0.00 C ATOM 256 O ASN A 18 -4.155 -6.443 2.480 1.00 0.00 O ATOM 257 CB ASN A 18 -2.327 -4.922 4.505 1.00 0.00 C ATOM 258 CG ASN A 18 -2.108 -5.801 5.737 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.041 -7.010 5.632 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.994 -5.242 6.912 1.00 0.00 N ATOM 0 H ASN A 18 -0.521 -4.205 2.951 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.742 -6.740 3.519 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.697 -4.034 4.563 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.361 -4.578 4.470 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.849 -5.820 7.740 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.050 -4.227 7.002 1.00 0.00 H new ATOM 267 N TYR A 19 -3.162 -4.862 1.315 1.00 0.00 N ATOM 268 CA TYR A 19 -4.285 -4.771 0.344 1.00 0.00 C ATOM 269 C TYR A 19 -4.509 -6.137 -0.313 1.00 0.00 C ATOM 270 O TYR A 19 -5.533 -6.384 -0.915 1.00 0.00 O ATOM 271 CB TYR A 19 -3.934 -3.716 -0.717 1.00 0.00 C ATOM 272 CG TYR A 19 -3.849 -2.344 -0.069 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.364 -2.131 1.219 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.254 -1.281 -0.762 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.281 -0.863 1.809 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.172 -0.012 -0.171 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.686 0.195 1.114 1.00 0.00 C ATOM 278 OH TYR A 19 -3.606 1.444 1.695 1.00 0.00 O ATOM 0 H TYR A 19 -2.387 -4.224 1.133 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.203 -4.479 0.855 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.984 -3.965 -1.190 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.690 -3.711 -1.503 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.825 -2.946 1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.858 -1.440 -1.754 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.677 -0.702 2.801 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.712 0.805 -0.707 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.163 2.064 1.078 1.00 0.00 H new ATOM 288 N CYS A 20 -3.567 -7.032 -0.190 1.00 0.00 N ATOM 289 CA CYS A 20 -3.742 -8.383 -0.797 1.00 0.00 C ATOM 290 C CYS A 20 -5.113 -8.938 -0.403 1.00 0.00 C ATOM 291 O CYS A 20 -5.840 -8.335 0.362 1.00 0.00 O ATOM 292 CB CYS A 20 -2.652 -9.328 -0.284 1.00 0.00 C ATOM 293 SG CYS A 20 -1.022 -8.707 -0.773 1.00 0.00 S ATOM 0 H CYS A 20 -2.686 -6.887 0.303 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.670 -8.303 -1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.710 -9.409 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.806 -10.329 -0.687 1.00 0.00 H new ATOM 298 N ASN A 21 -5.473 -10.083 -0.915 1.00 0.00 N ATOM 299 CA ASN A 21 -6.795 -10.673 -0.566 1.00 0.00 C ATOM 300 C ASN A 21 -6.938 -10.732 0.956 1.00 0.00 C ATOM 301 O ASN A 21 -7.471 -9.789 1.519 1.00 0.00 O ATOM 302 CB ASN A 21 -6.895 -12.086 -1.145 1.00 0.00 C ATOM 303 CG ASN A 21 -8.326 -12.604 -0.988 1.00 0.00 C ATOM 304 OD1 ASN A 21 -8.623 -13.331 -0.062 1.00 0.00 O ATOM 305 ND2 ASN A 21 -9.232 -12.258 -1.862 1.00 0.00 N ATOM 306 OXT ASN A 21 -6.512 -11.719 1.534 1.00 0.00 O ATOM 0 H ASN A 21 -4.908 -10.635 -1.560 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.591 -10.056 -0.983 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.613 -12.079 -2.198 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.199 -12.750 -0.633 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.189 -12.598 -1.767 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.983 -11.647 -2.640 1.00 0.00 H new ATOM 314 N PHE B 1 3.843 1.957 -2.323 1.00 0.00 N ATOM 315 CA PHE B 1 5.004 1.500 -3.137 1.00 0.00 C ATOM 316 C PHE B 1 5.733 2.718 -3.713 1.00 0.00 C ATOM 317 O PHE B 1 6.864 2.996 -3.366 1.00 0.00 O ATOM 318 CB PHE B 1 4.506 0.600 -4.271 1.00 0.00 C ATOM 319 CG PHE B 1 5.512 -0.496 -4.524 1.00 0.00 C ATOM 320 CD1 PHE B 1 6.856 -0.175 -4.749 1.00 0.00 C ATOM 321 CD2 PHE B 1 5.100 -1.836 -4.530 1.00 0.00 C ATOM 322 CE1 PHE B 1 7.790 -1.193 -4.981 1.00 0.00 C ATOM 323 CE2 PHE B 1 6.035 -2.854 -4.761 1.00 0.00 C ATOM 324 CZ PHE B 1 7.380 -2.533 -4.988 1.00 0.00 C ATOM 0 H1 PHE B 1 3.747 1.350 -1.484 1.00 0.00 H new ATOM 0 H2 PHE B 1 3.995 2.941 -2.023 1.00 0.00 H new ATOM 0 H3 PHE B 1 2.975 1.900 -2.893 1.00 0.00 H new ATOM 0 HA PHE B 1 5.695 0.935 -2.511 1.00 0.00 H new ATOM 0 HB2 PHE B 1 3.540 0.168 -4.009 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.357 1.188 -5.177 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.173 0.857 -4.744 1.00 0.00 H new ATOM 0 HD2 PHE B 1 4.063 -2.084 -4.357 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.827 -0.945 -5.155 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.719 -3.887 -4.764 1.00 0.00 H new ATOM 0 HZ PHE B 1 8.100 -3.318 -5.168 1.00 0.00 H new ATOM 336 N VAL B 2 5.095 3.454 -4.584 1.00 0.00 N ATOM 337 CA VAL B 2 5.755 4.657 -5.166 1.00 0.00 C ATOM 338 C VAL B 2 5.442 5.869 -4.283 1.00 0.00 C ATOM 339 O VAL B 2 4.588 5.810 -3.421 1.00 0.00 O ATOM 340 CB VAL B 2 5.232 4.891 -6.591 1.00 0.00 C ATOM 341 CG1 VAL B 2 3.875 5.597 -6.545 1.00 0.00 C ATOM 342 CG2 VAL B 2 6.228 5.759 -7.366 1.00 0.00 C ATOM 0 H VAL B 2 4.148 3.274 -4.916 1.00 0.00 H new ATOM 0 HA VAL B 2 6.834 4.508 -5.209 1.00 0.00 H new ATOM 0 HB VAL B 2 5.118 3.928 -7.088 1.00 0.00 H new ATOM 0 HG11 VAL B 2 3.514 5.758 -7.561 1.00 0.00 H new ATOM 0 HG12 VAL B 2 3.162 4.979 -6.000 1.00 0.00 H new ATOM 0 HG13 VAL B 2 3.982 6.558 -6.042 1.00 0.00 H new ATOM 0 HG21 VAL B 2 5.856 5.925 -8.377 1.00 0.00 H new ATOM 0 HG22 VAL B 2 6.345 6.718 -6.861 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.192 5.253 -7.412 1.00 0.00 H new ATOM 352 N ASN B 3 6.116 6.967 -4.484 1.00 0.00 N ATOM 353 CA ASN B 3 5.834 8.163 -3.641 1.00 0.00 C ATOM 354 C ASN B 3 5.410 9.336 -4.525 1.00 0.00 C ATOM 355 O ASN B 3 6.084 10.343 -4.607 1.00 0.00 O ATOM 356 CB ASN B 3 7.080 8.549 -2.844 1.00 0.00 C ATOM 357 CG ASN B 3 8.306 8.511 -3.759 1.00 0.00 C ATOM 358 OD1 ASN B 3 8.731 7.454 -4.180 1.00 0.00 O ATOM 359 ND2 ASN B 3 8.898 9.627 -4.086 1.00 0.00 N ATOM 0 H ASN B 3 6.843 7.088 -5.189 1.00 0.00 H new ATOM 0 HA ASN B 3 5.027 7.922 -2.950 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.959 9.547 -2.422 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.216 7.863 -2.008 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.717 9.611 -4.694 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.542 10.515 -3.733 1.00 0.00 H new ATOM 366 N GLN B 4 4.292 9.212 -5.182 1.00 0.00 N ATOM 367 CA GLN B 4 3.806 10.315 -6.057 1.00 0.00 C ATOM 368 C GLN B 4 2.308 10.129 -6.298 1.00 0.00 C ATOM 369 O GLN B 4 1.877 9.853 -7.400 1.00 0.00 O ATOM 370 CB GLN B 4 4.548 10.274 -7.394 1.00 0.00 C ATOM 371 CG GLN B 4 5.634 11.351 -7.409 1.00 0.00 C ATOM 372 CD GLN B 4 5.644 12.049 -8.770 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.315 13.215 -8.870 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.008 11.380 -9.829 1.00 0.00 N ATOM 0 H GLN B 4 3.690 8.389 -5.151 1.00 0.00 H new ATOM 0 HA GLN B 4 3.988 11.276 -5.577 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.994 9.291 -7.544 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.849 10.436 -8.215 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.451 12.078 -6.617 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.608 10.903 -7.211 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.284 10.402 -9.744 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.017 11.835 -10.742 1.00 0.00 H new ATOM 383 N HIS B 5 1.509 10.264 -5.274 1.00 0.00 N ATOM 384 CA HIS B 5 0.044 10.078 -5.450 1.00 0.00 C ATOM 385 C HIS B 5 -0.199 8.733 -6.143 1.00 0.00 C ATOM 386 O HIS B 5 -0.108 8.619 -7.349 1.00 0.00 O ATOM 387 CB HIS B 5 -0.518 11.210 -6.311 1.00 0.00 C ATOM 388 CG HIS B 5 -0.498 12.491 -5.525 1.00 0.00 C ATOM 389 ND1 HIS B 5 0.448 13.466 -5.760 1.00 0.00 N ATOM 390 CD2 HIS B 5 -1.304 12.938 -4.514 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.195 14.463 -4.900 1.00 0.00 C ATOM 392 NE2 HIS B 5 -0.868 14.184 -4.117 1.00 0.00 N ATOM 0 H HIS B 5 1.808 10.494 -4.327 1.00 0.00 H new ATOM 0 HA HIS B 5 -0.453 10.091 -4.480 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.074 11.319 -7.220 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.537 10.976 -6.620 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -2.144 12.403 -4.096 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.770 15.375 -4.841 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -1.266 14.772 -3.385 1.00 0.00 H new ATOM 400 N LEU B 6 -0.487 7.711 -5.385 1.00 0.00 N ATOM 401 CA LEU B 6 -0.711 6.368 -5.992 1.00 0.00 C ATOM 402 C LEU B 6 -2.121 6.273 -6.573 1.00 0.00 C ATOM 403 O LEU B 6 -2.312 6.004 -7.743 1.00 0.00 O ATOM 404 CB LEU B 6 -0.537 5.299 -4.912 1.00 0.00 C ATOM 405 CG LEU B 6 0.894 5.337 -4.378 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.990 6.354 -3.239 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.272 3.952 -3.855 1.00 0.00 C ATOM 0 H LEU B 6 -0.577 7.748 -4.370 1.00 0.00 H new ATOM 0 HA LEU B 6 0.010 6.215 -6.795 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.243 5.470 -4.100 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.756 4.314 -5.323 1.00 0.00 H new ATOM 0 HG LEU B 6 1.574 5.627 -5.179 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.011 6.380 -2.859 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.715 7.342 -3.609 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.312 6.066 -2.436 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.293 3.974 -3.473 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.590 3.667 -3.054 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.203 3.226 -4.665 1.00 0.00 H new ATOM 419 N CYS B 7 -3.102 6.477 -5.751 1.00 0.00 N ATOM 420 CA CYS B 7 -4.516 6.394 -6.218 1.00 0.00 C ATOM 421 C CYS B 7 -4.842 4.957 -6.634 1.00 0.00 C ATOM 422 O CYS B 7 -4.084 4.041 -6.391 1.00 0.00 O ATOM 423 CB CYS B 7 -4.737 7.340 -7.404 1.00 0.00 C ATOM 424 SG CYS B 7 -4.791 9.051 -6.811 1.00 0.00 S ATOM 0 H CYS B 7 -2.989 6.701 -4.762 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.175 6.690 -5.402 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.934 7.221 -8.132 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.668 7.091 -7.913 1.00 0.00 H new ATOM 429 N GLY B 8 -5.976 4.756 -7.247 1.00 0.00 N ATOM 430 CA GLY B 8 -6.372 3.381 -7.666 1.00 0.00 C ATOM 431 C GLY B 8 -5.285 2.750 -8.539 1.00 0.00 C ATOM 432 O GLY B 8 -4.563 1.875 -8.104 1.00 0.00 O ATOM 0 H GLY B 8 -6.648 5.488 -7.477 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.544 2.762 -6.785 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.312 3.419 -8.217 1.00 0.00 H new ATOM 436 N SER B 9 -5.181 3.173 -9.771 1.00 0.00 N ATOM 437 CA SER B 9 -4.161 2.587 -10.694 1.00 0.00 C ATOM 438 C SER B 9 -2.856 2.290 -9.948 1.00 0.00 C ATOM 439 O SER B 9 -2.505 1.145 -9.746 1.00 0.00 O ATOM 440 CB SER B 9 -3.882 3.561 -11.836 1.00 0.00 C ATOM 441 OG SER B 9 -4.445 4.828 -11.522 1.00 0.00 O ATOM 0 H SER B 9 -5.762 3.904 -10.181 1.00 0.00 H new ATOM 0 HA SER B 9 -4.555 1.652 -11.092 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.808 3.657 -11.993 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.308 3.181 -12.765 1.00 0.00 H new ATOM 0 HG SER B 9 -4.266 5.456 -12.253 1.00 0.00 H new ATOM 447 N ASP B 10 -2.126 3.303 -9.547 1.00 0.00 N ATOM 448 CA ASP B 10 -0.839 3.054 -8.830 1.00 0.00 C ATOM 449 C ASP B 10 -1.022 1.921 -7.837 1.00 0.00 C ATOM 450 O ASP B 10 -0.310 0.937 -7.865 1.00 0.00 O ATOM 451 CB ASP B 10 -0.403 4.312 -8.087 1.00 0.00 C ATOM 452 CG ASP B 10 1.107 4.260 -7.834 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.851 4.326 -8.799 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.492 4.156 -6.682 1.00 0.00 O ATOM 0 H ASP B 10 -2.365 4.285 -9.685 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.074 2.784 -9.558 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.654 5.197 -8.671 1.00 0.00 H new ATOM 0 HB3 ASP B 10 -0.938 4.392 -7.141 1.00 0.00 H new ATOM 459 N LEU B 11 -1.983 2.036 -6.973 1.00 0.00 N ATOM 460 CA LEU B 11 -2.225 0.943 -5.998 1.00 0.00 C ATOM 461 C LEU B 11 -2.198 -0.367 -6.767 1.00 0.00 C ATOM 462 O LEU B 11 -1.187 -1.036 -6.834 1.00 0.00 O ATOM 463 CB LEU B 11 -3.605 1.132 -5.347 1.00 0.00 C ATOM 464 CG LEU B 11 -3.475 1.685 -3.916 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.197 2.512 -3.766 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.679 2.579 -3.616 1.00 0.00 C ATOM 0 H LEU B 11 -2.611 2.836 -6.898 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.466 0.946 -5.215 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.204 1.814 -5.950 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.133 0.179 -5.325 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.435 0.846 -3.221 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.127 2.892 -2.747 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.331 1.886 -3.980 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.221 3.349 -4.464 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.595 2.975 -2.604 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.706 3.404 -4.328 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.596 1.996 -3.702 1.00 0.00 H new ATOM 478 N VAL B 12 -3.311 -0.721 -7.345 1.00 0.00 N ATOM 479 CA VAL B 12 -3.404 -1.989 -8.143 1.00 0.00 C ATOM 480 C VAL B 12 -2.068 -2.244 -8.846 1.00 0.00 C ATOM 481 O VAL B 12 -1.657 -3.373 -9.030 1.00 0.00 O ATOM 482 CB VAL B 12 -4.566 -1.908 -9.180 1.00 0.00 C ATOM 483 CG1 VAL B 12 -5.236 -0.534 -9.142 1.00 0.00 C ATOM 484 CG2 VAL B 12 -4.060 -2.146 -10.606 1.00 0.00 C ATOM 0 H VAL B 12 -4.176 -0.182 -7.301 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.619 -2.819 -7.470 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.282 -2.684 -8.909 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.043 -0.502 -9.874 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.642 -0.355 -8.146 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.501 0.236 -9.378 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.895 -2.083 -11.304 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.317 -1.390 -10.859 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.607 -3.135 -10.671 1.00 0.00 H new ATOM 494 N GLU B 13 -1.373 -1.205 -9.213 1.00 0.00 N ATOM 495 CA GLU B 13 -0.055 -1.405 -9.872 1.00 0.00 C ATOM 496 C GLU B 13 0.916 -1.895 -8.804 1.00 0.00 C ATOM 497 O GLU B 13 1.498 -2.956 -8.918 1.00 0.00 O ATOM 498 CB GLU B 13 0.431 -0.087 -10.478 1.00 0.00 C ATOM 499 CG GLU B 13 -0.662 0.483 -11.383 1.00 0.00 C ATOM 500 CD GLU B 13 -0.177 0.492 -12.833 1.00 0.00 C ATOM 501 OE1 GLU B 13 0.757 1.223 -13.120 1.00 0.00 O ATOM 502 OE2 GLU B 13 -0.747 -0.231 -13.634 1.00 0.00 O ATOM 0 H GLU B 13 -1.658 -0.234 -9.086 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.129 -2.133 -10.679 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.673 0.623 -9.687 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.345 -0.251 -11.050 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.569 -0.116 -11.296 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.917 1.495 -11.068 1.00 0.00 H new ATOM 509 N ALA B 14 1.060 -1.154 -7.741 1.00 0.00 N ATOM 510 CA ALA B 14 1.952 -1.614 -6.649 1.00 0.00 C ATOM 511 C ALA B 14 1.371 -2.916 -6.115 1.00 0.00 C ATOM 512 O ALA B 14 2.066 -3.892 -5.914 1.00 0.00 O ATOM 513 CB ALA B 14 1.990 -0.566 -5.536 1.00 0.00 C ATOM 0 H ALA B 14 0.601 -0.257 -7.584 1.00 0.00 H new ATOM 0 HA ALA B 14 2.969 -1.763 -7.012 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.647 -0.908 -4.736 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.366 0.376 -5.936 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.985 -0.417 -5.142 1.00 0.00 H new ATOM 519 N LEU B 15 0.085 -2.935 -5.915 1.00 0.00 N ATOM 520 CA LEU B 15 -0.580 -4.177 -5.423 1.00 0.00 C ATOM 521 C LEU B 15 -0.114 -5.341 -6.292 1.00 0.00 C ATOM 522 O LEU B 15 0.260 -6.390 -5.809 1.00 0.00 O ATOM 523 CB LEU B 15 -2.113 -4.084 -5.555 1.00 0.00 C ATOM 524 CG LEU B 15 -2.699 -2.778 -4.988 1.00 0.00 C ATOM 525 CD1 LEU B 15 -3.907 -3.098 -4.116 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.688 -1.998 -4.147 1.00 0.00 C ATOM 0 H LEU B 15 -0.539 -2.143 -6.071 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.321 -4.315 -4.373 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.385 -4.169 -6.607 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.566 -4.931 -5.039 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.980 -2.159 -5.840 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.321 -2.173 -3.715 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.664 -3.605 -4.715 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.601 -3.745 -3.294 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.153 -1.086 -3.772 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.363 -2.612 -3.307 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.826 -1.739 -4.762 1.00 0.00 H new ATOM 538 N TYR B 16 -0.149 -5.151 -7.579 1.00 0.00 N ATOM 539 CA TYR B 16 0.273 -6.228 -8.516 1.00 0.00 C ATOM 540 C TYR B 16 1.698 -6.666 -8.186 1.00 0.00 C ATOM 541 O TYR B 16 2.109 -7.766 -8.495 1.00 0.00 O ATOM 542 CB TYR B 16 0.225 -5.697 -9.951 1.00 0.00 C ATOM 543 CG TYR B 16 -1.078 -6.094 -10.602 1.00 0.00 C ATOM 544 CD1 TYR B 16 -1.521 -7.423 -10.534 1.00 0.00 C ATOM 545 CD2 TYR B 16 -1.844 -5.136 -11.281 1.00 0.00 C ATOM 546 CE1 TYR B 16 -2.728 -7.793 -11.143 1.00 0.00 C ATOM 547 CE2 TYR B 16 -3.051 -5.506 -11.891 1.00 0.00 C ATOM 548 CZ TYR B 16 -3.492 -6.834 -11.823 1.00 0.00 C ATOM 549 OH TYR B 16 -4.681 -7.197 -12.424 1.00 0.00 O ATOM 0 H TYR B 16 -0.455 -4.287 -8.027 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.399 -7.080 -8.416 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.325 -4.612 -9.950 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.063 -6.094 -10.523 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.931 -8.162 -10.012 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.504 -4.112 -11.334 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.069 -8.816 -11.088 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.641 -4.767 -12.413 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.085 -6.412 -12.850 1.00 0.00 H new ATOM 559 N LEU B 17 2.455 -5.812 -7.562 1.00 0.00 N ATOM 560 CA LEU B 17 3.857 -6.177 -7.215 1.00 0.00 C ATOM 561 C LEU B 17 3.935 -6.604 -5.755 1.00 0.00 C ATOM 562 O LEU B 17 4.914 -7.176 -5.320 1.00 0.00 O ATOM 563 CB LEU B 17 4.769 -4.970 -7.417 1.00 0.00 C ATOM 564 CG LEU B 17 4.595 -4.426 -8.828 1.00 0.00 C ATOM 565 CD1 LEU B 17 5.061 -2.974 -8.861 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.437 -5.260 -9.793 1.00 0.00 C ATOM 0 H LEU B 17 2.166 -4.877 -7.276 1.00 0.00 H new ATOM 0 HA LEU B 17 4.174 -6.997 -7.859 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.532 -4.196 -6.687 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.808 -5.256 -7.252 1.00 0.00 H new ATOM 0 HG LEU B 17 3.547 -4.479 -9.124 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.940 -2.576 -9.868 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.465 -2.385 -8.164 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.111 -2.922 -8.574 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.317 -4.876 -10.806 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.486 -5.201 -9.504 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.109 -6.299 -9.758 1.00 0.00 H new ATOM 578 N VAL B 18 2.925 -6.322 -4.987 1.00 0.00 N ATOM 579 CA VAL B 18 2.978 -6.709 -3.556 1.00 0.00 C ATOM 580 C VAL B 18 2.236 -8.032 -3.350 1.00 0.00 C ATOM 581 O VAL B 18 2.640 -8.871 -2.571 1.00 0.00 O ATOM 582 CB VAL B 18 2.359 -5.595 -2.695 1.00 0.00 C ATOM 583 CG1 VAL B 18 2.591 -4.241 -3.365 1.00 0.00 C ATOM 584 CG2 VAL B 18 0.851 -5.813 -2.539 1.00 0.00 C ATOM 0 H VAL B 18 2.074 -5.845 -5.284 1.00 0.00 H new ATOM 0 HA VAL B 18 4.016 -6.845 -3.252 1.00 0.00 H new ATOM 0 HB VAL B 18 2.831 -5.616 -1.713 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.152 -3.453 -2.754 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.662 -4.065 -3.469 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.125 -4.238 -4.350 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.429 -5.016 -1.927 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.379 -5.805 -3.521 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.670 -6.774 -2.058 1.00 0.00 H new ATOM 594 N CYS B 19 1.154 -8.218 -4.050 1.00 0.00 N ATOM 595 CA CYS B 19 0.376 -9.482 -3.906 1.00 0.00 C ATOM 596 C CYS B 19 0.576 -10.353 -5.146 1.00 0.00 C ATOM 597 O CYS B 19 0.074 -11.456 -5.224 1.00 0.00 O ATOM 598 CB CYS B 19 -1.114 -9.159 -3.759 1.00 0.00 C ATOM 599 SG CYS B 19 -1.335 -7.824 -2.560 1.00 0.00 S ATOM 0 H CYS B 19 0.772 -7.548 -4.718 1.00 0.00 H new ATOM 0 HA CYS B 19 0.725 -10.015 -3.021 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -1.529 -8.866 -4.723 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -1.658 -10.046 -3.434 1.00 0.00 H new ATOM 604 N GLY B 20 1.297 -9.869 -6.119 1.00 0.00 N ATOM 605 CA GLY B 20 1.513 -10.675 -7.351 1.00 0.00 C ATOM 606 C GLY B 20 0.158 -10.959 -8.002 1.00 0.00 C ATOM 607 O GLY B 20 -0.693 -11.603 -7.422 1.00 0.00 O ATOM 0 H GLY B 20 1.745 -8.952 -6.114 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.159 -10.137 -8.045 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.017 -11.610 -7.106 1.00 0.00 H new ATOM 611 N GLU B 21 -0.051 -10.474 -9.197 1.00 0.00 N ATOM 612 CA GLU B 21 -1.355 -10.705 -9.884 1.00 0.00 C ATOM 613 C GLU B 21 -1.822 -12.140 -9.641 1.00 0.00 C ATOM 614 O GLU B 21 -1.078 -13.087 -9.808 1.00 0.00 O ATOM 615 CB GLU B 21 -1.192 -10.468 -11.387 1.00 0.00 C ATOM 616 CG GLU B 21 -0.175 -11.460 -11.954 1.00 0.00 C ATOM 617 CD GLU B 21 -0.851 -12.345 -13.003 1.00 0.00 C ATOM 618 OE1 GLU B 21 -1.093 -11.857 -14.095 1.00 0.00 O ATOM 619 OE2 GLU B 21 -1.113 -13.496 -12.697 1.00 0.00 O ATOM 0 H GLU B 21 0.627 -9.927 -9.728 1.00 0.00 H new ATOM 0 HA GLU B 21 -2.097 -10.013 -9.485 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -2.151 -10.587 -11.891 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.860 -9.446 -11.571 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.662 -10.923 -12.401 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.233 -12.076 -11.153 1.00 0.00 H new ATOM 626 N ARG B 22 -3.055 -12.296 -9.250 1.00 0.00 N ATOM 627 CA ARG B 22 -3.601 -13.655 -8.986 1.00 0.00 C ATOM 628 C ARG B 22 -4.840 -13.541 -8.103 1.00 0.00 C ATOM 629 O ARG B 22 -5.671 -14.427 -8.067 1.00 0.00 O ATOM 630 CB ARG B 22 -2.554 -14.513 -8.273 1.00 0.00 C ATOM 631 CG ARG B 22 -2.074 -15.617 -9.215 1.00 0.00 C ATOM 632 CD ARG B 22 -3.036 -16.805 -9.141 1.00 0.00 C ATOM 633 NE ARG B 22 -2.276 -18.038 -8.791 1.00 0.00 N ATOM 634 CZ ARG B 22 -2.896 -19.185 -8.696 1.00 0.00 C ATOM 635 NH1 ARG B 22 -3.375 -19.757 -9.767 1.00 0.00 N ATOM 636 NH2 ARG B 22 -3.032 -19.759 -7.533 1.00 0.00 N ATOM 0 H ARG B 22 -3.714 -11.532 -9.101 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.863 -14.122 -9.935 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.712 -13.895 -7.961 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.980 -14.950 -7.370 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -2.022 -15.241 -10.237 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -1.068 -15.933 -8.940 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.807 -16.616 -8.394 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.543 -16.936 -10.097 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.271 -17.987 -8.625 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -3.265 -19.309 -10.677 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -3.859 -20.652 -9.694 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -2.655 -19.313 -6.697 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -3.516 -20.654 -7.459 1.00 0.00 H new ATOM 650 N GLY B 23 -4.977 -12.459 -7.388 1.00 0.00 N ATOM 651 CA GLY B 23 -6.176 -12.311 -6.515 1.00 0.00 C ATOM 652 C GLY B 23 -5.961 -11.208 -5.473 1.00 0.00 C ATOM 653 O GLY B 23 -6.303 -11.366 -4.319 1.00 0.00 O ATOM 0 H GLY B 23 -4.320 -11.679 -7.369 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.048 -12.076 -7.125 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.384 -13.256 -6.013 1.00 0.00 H new ATOM 657 N PHE B 24 -5.423 -10.084 -5.865 1.00 0.00 N ATOM 658 CA PHE B 24 -5.230 -8.983 -4.879 1.00 0.00 C ATOM 659 C PHE B 24 -6.451 -8.062 -4.941 1.00 0.00 C ATOM 660 O PHE B 24 -7.164 -8.041 -5.925 1.00 0.00 O ATOM 661 CB PHE B 24 -3.946 -8.200 -5.202 1.00 0.00 C ATOM 662 CG PHE B 24 -4.210 -7.158 -6.267 1.00 0.00 C ATOM 663 CD1 PHE B 24 -4.138 -7.507 -7.622 1.00 0.00 C ATOM 664 CD2 PHE B 24 -4.521 -5.841 -5.898 1.00 0.00 C ATOM 665 CE1 PHE B 24 -4.377 -6.540 -8.607 1.00 0.00 C ATOM 666 CE2 PHE B 24 -4.758 -4.875 -6.884 1.00 0.00 C ATOM 667 CZ PHE B 24 -4.687 -5.224 -8.238 1.00 0.00 C ATOM 0 H PHE B 24 -5.112 -9.882 -6.815 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.128 -9.393 -3.874 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.571 -7.718 -4.299 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.171 -8.887 -5.542 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.898 -8.521 -7.907 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.578 -5.572 -4.854 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.322 -6.809 -9.652 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.996 -3.861 -6.600 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.871 -4.479 -8.998 1.00 0.00 H new ATOM 677 N PHE B 25 -6.715 -7.315 -3.907 1.00 0.00 N ATOM 678 CA PHE B 25 -7.907 -6.426 -3.943 1.00 0.00 C ATOM 679 C PHE B 25 -7.778 -5.315 -2.900 1.00 0.00 C ATOM 680 O PHE B 25 -7.543 -5.564 -1.735 1.00 0.00 O ATOM 681 CB PHE B 25 -9.157 -7.255 -3.650 1.00 0.00 C ATOM 682 CG PHE B 25 -10.382 -6.489 -4.085 1.00 0.00 C ATOM 683 CD1 PHE B 25 -10.443 -5.937 -5.371 1.00 0.00 C ATOM 684 CD2 PHE B 25 -11.459 -6.331 -3.202 1.00 0.00 C ATOM 685 CE1 PHE B 25 -11.580 -5.227 -5.775 1.00 0.00 C ATOM 686 CE2 PHE B 25 -12.597 -5.620 -3.607 1.00 0.00 C ATOM 687 CZ PHE B 25 -12.657 -5.068 -4.894 1.00 0.00 C ATOM 0 H PHE B 25 -6.165 -7.281 -3.049 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.982 -5.971 -4.931 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.106 -8.208 -4.176 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.215 -7.481 -2.585 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.613 -6.059 -6.051 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.412 -6.757 -2.211 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.627 -4.802 -6.767 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -13.427 -5.497 -2.928 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.534 -4.520 -5.206 1.00 0.00 H new ATOM 697 N TYR B 26 -7.947 -4.089 -3.312 1.00 0.00 N ATOM 698 CA TYR B 26 -7.853 -2.958 -2.350 1.00 0.00 C ATOM 699 C TYR B 26 -9.135 -2.126 -2.441 1.00 0.00 C ATOM 700 O TYR B 26 -9.909 -2.269 -3.367 1.00 0.00 O ATOM 701 CB TYR B 26 -6.640 -2.091 -2.696 1.00 0.00 C ATOM 702 CG TYR B 26 -6.856 -1.433 -4.038 1.00 0.00 C ATOM 703 CD1 TYR B 26 -6.821 -2.199 -5.213 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.102 -0.056 -4.108 1.00 0.00 C ATOM 705 CE1 TYR B 26 -7.032 -1.586 -6.454 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.317 0.555 -5.347 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.283 -0.207 -6.520 1.00 0.00 C ATOM 708 OH TYR B 26 -7.503 0.400 -7.740 1.00 0.00 O ATOM 0 H TYR B 26 -8.147 -3.822 -4.276 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.735 -3.339 -1.335 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.491 -1.333 -1.927 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.738 -2.702 -2.720 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.631 -3.261 -5.160 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.126 0.534 -3.204 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.002 -2.174 -7.359 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.510 1.616 -5.399 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.100 1.168 -7.620 1.00 0.00 H new ATOM 718 N THR B 27 -9.377 -1.271 -1.487 1.00 0.00 N ATOM 719 CA THR B 27 -10.621 -0.454 -1.532 1.00 0.00 C ATOM 720 C THR B 27 -10.276 1.037 -1.555 1.00 0.00 C ATOM 721 O THR B 27 -9.342 1.481 -0.917 1.00 0.00 O ATOM 722 CB THR B 27 -11.467 -0.764 -0.297 1.00 0.00 C ATOM 723 OG1 THR B 27 -10.799 -0.290 0.865 1.00 0.00 O ATOM 724 CG2 THR B 27 -11.671 -2.274 -0.189 1.00 0.00 C ATOM 0 H THR B 27 -8.772 -1.103 -0.683 1.00 0.00 H new ATOM 0 HA THR B 27 -11.178 -0.699 -2.436 1.00 0.00 H new ATOM 0 HB THR B 27 -12.436 -0.272 -0.384 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.341 -0.487 1.657 1.00 0.00 H new ATOM 0 HG21 THR B 27 -12.274 -2.498 0.691 1.00 0.00 H new ATOM 0 HG22 THR B 27 -12.182 -2.637 -1.081 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.703 -2.767 -0.100 1.00 0.00 H new