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 Single : A 5 GLN : amide:sc= -0.308 K(o=-0.31,f=-3.2!) USER MOD Single : A 8 THR OG1 : rot -120:sc= -1.9! USER MOD Single : A 9 SER OG : rot 180:sc= -1.69! USER MOD Single : A 12 SER OG : rot 180:sc= -1.66! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.65 K(o=-0.65,f=-4.1!) USER MOD Single : A 18 ASN : amide:sc= -0.475 X(o=-0.48,f=-0.12) USER MOD Single : A 19 TYR OH : rot 180:sc= -1.53 USER MOD Single : A 21 ASN : amide:sc= -1.92! C(o=-1.9!,f=-1.9!) USER MOD Single : B 1 PHE N :NH3+ -113:sc= 1.48 (180deg=0.202) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -3.66 K(o=-3.7,f=-2.1) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0597 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 120:sc= -1.11! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.329 4.645 2.793 1.00 0.00 N ATOM 11 CA ILE A 2 -6.740 3.981 1.596 1.00 0.00 C ATOM 12 C ILE A 2 -6.412 5.026 0.531 1.00 0.00 C ATOM 13 O ILE A 2 -5.281 5.439 0.377 1.00 0.00 O ATOM 14 CB ILE A 2 -7.732 2.963 1.031 1.00 0.00 C ATOM 15 CG1 ILE A 2 -8.164 2.001 2.139 1.00 0.00 C ATOM 16 CG2 ILE A 2 -7.062 2.175 -0.096 1.00 0.00 C ATOM 17 CD1 ILE A 2 -6.968 1.159 2.585 1.00 0.00 C ATOM 0 HA ILE A 2 -5.823 3.468 1.887 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.607 3.484 0.642 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.563 2.561 2.985 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.964 1.353 1.780 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.767 1.449 -0.501 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.754 2.860 -0.886 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.188 1.654 0.294 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.279 0.475 3.374 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.589 0.587 1.738 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.182 1.814 2.961 1.00 0.00 H new ATOM 29 N VAL A 3 -7.394 5.454 -0.206 1.00 0.00 N ATOM 30 CA VAL A 3 -7.149 6.471 -1.265 1.00 0.00 C ATOM 31 C VAL A 3 -6.620 7.743 -0.615 1.00 0.00 C ATOM 32 O VAL A 3 -5.636 8.317 -1.038 1.00 0.00 O ATOM 33 CB VAL A 3 -8.472 6.746 -2.008 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.643 8.240 -2.321 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.474 5.965 -3.320 1.00 0.00 C ATOM 0 H VAL A 3 -8.362 5.143 -0.121 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.411 6.110 -1.982 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.295 6.434 -1.366 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.586 8.396 -2.845 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.646 8.809 -1.391 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.819 8.577 -2.950 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.406 6.152 -3.854 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.633 6.285 -3.935 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.385 4.899 -3.109 1.00 0.00 H new ATOM 45 N GLU A 4 -7.281 8.186 0.405 1.00 0.00 N ATOM 46 CA GLU A 4 -6.842 9.427 1.096 1.00 0.00 C ATOM 47 C GLU A 4 -5.406 9.258 1.596 1.00 0.00 C ATOM 48 O GLU A 4 -4.747 10.217 1.950 1.00 0.00 O ATOM 49 CB GLU A 4 -7.768 9.703 2.281 1.00 0.00 C ATOM 50 CG GLU A 4 -9.088 10.286 1.771 1.00 0.00 C ATOM 51 CD GLU A 4 -10.200 9.988 2.776 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.918 9.334 3.766 1.00 0.00 O ATOM 53 OE2 GLU A 4 -11.317 10.418 2.539 1.00 0.00 O ATOM 0 H GLU A 4 -8.112 7.743 0.796 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.883 10.264 0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.954 8.782 2.833 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.294 10.399 2.973 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.991 11.362 1.628 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.336 9.857 0.800 1.00 0.00 H new ATOM 60 N GLN A 5 -4.916 8.049 1.636 1.00 0.00 N ATOM 61 CA GLN A 5 -3.525 7.825 2.124 1.00 0.00 C ATOM 62 C GLN A 5 -2.588 7.519 0.953 1.00 0.00 C ATOM 63 O GLN A 5 -1.459 7.964 0.917 1.00 0.00 O ATOM 64 CB GLN A 5 -3.512 6.652 3.106 1.00 0.00 C ATOM 65 CG GLN A 5 -2.164 6.610 3.829 1.00 0.00 C ATOM 66 CD GLN A 5 -2.367 6.125 5.265 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.485 5.917 5.697 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.326 5.933 6.028 1.00 0.00 N ATOM 0 H GLN A 5 -5.418 7.207 1.352 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.179 8.730 2.623 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.321 6.759 3.828 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.681 5.716 2.574 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.479 5.945 3.303 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.709 7.601 3.830 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.389 6.108 5.665 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.450 5.608 6.987 1.00 0.00 H new ATOM 77 N CYS A 6 -3.042 6.755 0.004 1.00 0.00 N ATOM 78 CA CYS A 6 -2.167 6.411 -1.157 1.00 0.00 C ATOM 79 C CYS A 6 -2.519 7.284 -2.363 1.00 0.00 C ATOM 80 O CYS A 6 -1.699 7.508 -3.232 1.00 0.00 O ATOM 81 CB CYS A 6 -2.363 4.939 -1.528 1.00 0.00 C ATOM 82 SG CYS A 6 -1.858 3.890 -0.144 1.00 0.00 S ATOM 0 H CYS A 6 -3.979 6.352 -0.022 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.128 6.588 -0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.408 4.752 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.777 4.696 -2.414 1.00 0.00 H new ATOM 87 N CYS A 7 -3.726 7.773 -2.438 1.00 0.00 N ATOM 88 CA CYS A 7 -4.105 8.619 -3.606 1.00 0.00 C ATOM 89 C CYS A 7 -3.678 10.065 -3.356 1.00 0.00 C ATOM 90 O CYS A 7 -2.905 10.633 -4.101 1.00 0.00 O ATOM 91 CB CYS A 7 -5.623 8.571 -3.811 1.00 0.00 C ATOM 92 SG CYS A 7 -6.069 9.390 -5.370 1.00 0.00 S ATOM 0 H CYS A 7 -4.462 7.625 -1.747 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.605 8.238 -4.496 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.963 7.536 -3.825 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.126 9.061 -2.977 1.00 0.00 H new ATOM 97 N THR A 8 -4.181 10.666 -2.313 1.00 0.00 N ATOM 98 CA THR A 8 -3.812 12.080 -2.014 1.00 0.00 C ATOM 99 C THR A 8 -2.291 12.213 -1.954 1.00 0.00 C ATOM 100 O THR A 8 -1.748 13.294 -2.068 1.00 0.00 O ATOM 101 CB THR A 8 -4.413 12.494 -0.669 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.489 11.623 -0.346 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.927 13.932 -0.758 1.00 0.00 C ATOM 0 H THR A 8 -4.832 10.239 -1.654 1.00 0.00 H new ATOM 0 HA THR A 8 -4.201 12.727 -2.800 1.00 0.00 H new ATOM 0 HB THR A 8 -3.649 12.432 0.106 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.315 12.143 -0.254 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.355 14.225 0.201 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.101 14.599 -1.006 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.692 13.998 -1.532 1.00 0.00 H new ATOM 111 N SER A 9 -1.600 11.124 -1.775 1.00 0.00 N ATOM 112 CA SER A 9 -0.113 11.193 -1.706 1.00 0.00 C ATOM 113 C SER A 9 0.469 9.780 -1.617 1.00 0.00 C ATOM 114 O SER A 9 -0.148 8.814 -2.021 1.00 0.00 O ATOM 115 CB SER A 9 0.304 11.991 -0.471 1.00 0.00 C ATOM 116 OG SER A 9 -0.857 12.509 0.166 1.00 0.00 O ATOM 0 H SER A 9 -1.998 10.190 -1.674 1.00 0.00 H new ATOM 0 HA SER A 9 0.265 11.683 -2.604 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.858 11.354 0.218 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.970 12.805 -0.757 1.00 0.00 H new ATOM 0 HG SER A 9 -0.594 13.021 0.959 1.00 0.00 H new ATOM 122 N ILE A 10 1.655 9.658 -1.090 1.00 0.00 N ATOM 123 CA ILE A 10 2.290 8.319 -0.967 1.00 0.00 C ATOM 124 C ILE A 10 1.878 7.674 0.357 1.00 0.00 C ATOM 125 O ILE A 10 1.426 8.338 1.269 1.00 0.00 O ATOM 126 CB ILE A 10 3.814 8.475 -0.991 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.247 9.142 -2.300 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.468 7.097 -0.885 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.896 10.629 -2.265 1.00 0.00 C ATOM 0 H ILE A 10 2.214 10.434 -0.737 1.00 0.00 H new ATOM 0 HA ILE A 10 1.967 7.691 -1.797 1.00 0.00 H new ATOM 0 HB ILE A 10 4.125 9.095 -0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.320 9.016 -2.445 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.752 8.662 -3.144 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.552 7.207 -0.902 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.166 6.622 0.048 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.153 6.479 -1.726 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.206 11.098 -3.199 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.819 10.746 -2.140 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.412 11.105 -1.431 1.00 0.00 H new ATOM 141 N CYS A 11 2.045 6.385 0.472 1.00 0.00 N ATOM 142 CA CYS A 11 1.680 5.692 1.739 1.00 0.00 C ATOM 143 C CYS A 11 2.705 4.591 2.014 1.00 0.00 C ATOM 144 O CYS A 11 3.735 4.518 1.376 1.00 0.00 O ATOM 145 CB CYS A 11 0.283 5.080 1.617 1.00 0.00 C ATOM 146 SG CYS A 11 0.126 4.228 0.030 1.00 0.00 S ATOM 0 H CYS A 11 2.420 5.781 -0.259 1.00 0.00 H new ATOM 0 HA CYS A 11 1.678 6.409 2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.109 4.380 2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.474 5.860 1.698 1.00 0.00 H new ATOM 151 N SER A 12 2.439 3.742 2.965 1.00 0.00 N ATOM 152 CA SER A 12 3.411 2.659 3.283 1.00 0.00 C ATOM 153 C SER A 12 3.138 1.427 2.414 1.00 0.00 C ATOM 154 O SER A 12 2.125 0.771 2.549 1.00 0.00 O ATOM 155 CB SER A 12 3.281 2.286 4.761 1.00 0.00 C ATOM 156 OG SER A 12 2.114 2.896 5.298 1.00 0.00 O ATOM 0 H SER A 12 1.593 3.750 3.535 1.00 0.00 H new ATOM 0 HA SER A 12 4.421 3.013 3.078 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.223 1.203 4.871 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.163 2.615 5.310 1.00 0.00 H new ATOM 0 HG SER A 12 2.026 2.658 6.245 1.00 0.00 H new ATOM 162 N LEU A 13 4.045 1.097 1.533 1.00 0.00 N ATOM 163 CA LEU A 13 3.844 -0.103 0.671 1.00 0.00 C ATOM 164 C LEU A 13 3.378 -1.256 1.551 1.00 0.00 C ATOM 165 O LEU A 13 2.295 -1.779 1.377 1.00 0.00 O ATOM 166 CB LEU A 13 5.172 -0.470 -0.009 1.00 0.00 C ATOM 167 CG LEU A 13 5.030 -1.782 -0.793 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.083 -2.972 0.169 1.00 0.00 C ATOM 169 CD2 LEU A 13 3.697 -1.791 -1.547 1.00 0.00 C ATOM 0 H LEU A 13 4.915 1.606 1.374 1.00 0.00 H new ATOM 0 HA LEU A 13 3.098 0.102 -0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.476 0.332 -0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.956 -0.571 0.742 1.00 0.00 H new ATOM 0 HG LEU A 13 5.850 -1.861 -1.507 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.982 -3.900 -0.394 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.036 -2.971 0.697 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.269 -2.894 0.889 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.599 -2.724 -2.102 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.876 -1.705 -0.835 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.666 -0.951 -2.241 1.00 0.00 H new ATOM 181 N TYR A 14 4.177 -1.654 2.509 1.00 0.00 N ATOM 182 CA TYR A 14 3.746 -2.767 3.401 1.00 0.00 C ATOM 183 C TYR A 14 2.315 -2.481 3.835 1.00 0.00 C ATOM 184 O TYR A 14 1.519 -3.374 4.044 1.00 0.00 O ATOM 185 CB TYR A 14 4.651 -2.872 4.638 1.00 0.00 C ATOM 186 CG TYR A 14 5.374 -1.568 4.885 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.769 -0.559 5.645 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.658 -1.373 4.358 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.448 0.646 5.878 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.336 -0.171 4.589 1.00 0.00 C ATOM 191 CZ TYR A 14 6.731 0.840 5.350 1.00 0.00 C ATOM 192 OH TYR A 14 7.401 2.025 5.580 1.00 0.00 O ATOM 0 H TYR A 14 5.097 -1.261 2.709 1.00 0.00 H new ATOM 0 HA TYR A 14 3.813 -3.713 2.864 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.053 -3.133 5.511 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.376 -3.674 4.497 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.780 -0.709 6.052 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.125 -2.152 3.773 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.982 1.424 6.464 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.325 -0.022 4.181 1.00 0.00 H new ATOM 0 HH TYR A 14 8.278 1.995 5.144 1.00 0.00 H new ATOM 202 N GLN A 15 1.982 -1.226 3.942 1.00 0.00 N ATOM 203 CA GLN A 15 0.597 -0.855 4.331 1.00 0.00 C ATOM 204 C GLN A 15 -0.333 -1.181 3.170 1.00 0.00 C ATOM 205 O GLN A 15 -1.392 -1.750 3.349 1.00 0.00 O ATOM 206 CB GLN A 15 0.522 0.639 4.656 1.00 0.00 C ATOM 207 CG GLN A 15 -0.745 0.916 5.467 1.00 0.00 C ATOM 208 CD GLN A 15 -0.484 0.604 6.941 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.095 -0.495 7.282 1.00 0.00 O ATOM 210 NE2 GLN A 15 -0.684 1.532 7.836 1.00 0.00 N ATOM 0 H GLN A 15 2.611 -0.441 3.776 1.00 0.00 H new ATOM 0 HA GLN A 15 0.299 -1.414 5.218 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.403 0.945 5.220 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.514 1.223 3.736 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.043 1.958 5.352 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.568 0.306 5.095 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.011 2.455 7.550 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.514 1.335 8.822 1.00 0.00 H new ATOM 219 N LEU A 16 0.063 -0.851 1.973 1.00 0.00 N ATOM 220 CA LEU A 16 -0.798 -1.178 0.805 1.00 0.00 C ATOM 221 C LEU A 16 -0.636 -2.664 0.509 1.00 0.00 C ATOM 222 O LEU A 16 -1.447 -3.269 -0.163 1.00 0.00 O ATOM 223 CB LEU A 16 -0.431 -0.299 -0.422 1.00 0.00 C ATOM 224 CG LEU A 16 0.679 -0.910 -1.308 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.224 -2.222 -1.949 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.994 0.070 -2.442 1.00 0.00 C ATOM 0 H LEU A 16 0.937 -0.373 1.754 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.843 -0.963 1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.324 -0.143 -1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.108 0.682 -0.073 1.00 0.00 H new ATOM 0 HG LEU A 16 1.548 -1.100 -0.678 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.028 -2.624 -2.565 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.029 -2.940 -1.169 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.652 -2.038 -2.571 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.776 -0.347 -3.077 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.096 0.239 -3.036 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.334 1.016 -2.021 1.00 0.00 H new ATOM 238 N GLU A 17 0.410 -3.262 1.014 1.00 0.00 N ATOM 239 CA GLU A 17 0.627 -4.711 0.770 1.00 0.00 C ATOM 240 C GLU A 17 -0.491 -5.496 1.446 1.00 0.00 C ATOM 241 O GLU A 17 -0.789 -6.613 1.081 1.00 0.00 O ATOM 242 CB GLU A 17 1.980 -5.128 1.345 1.00 0.00 C ATOM 243 CG GLU A 17 2.144 -6.643 1.221 1.00 0.00 C ATOM 244 CD GLU A 17 2.480 -7.234 2.591 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.810 -6.880 3.547 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.403 -8.028 2.662 1.00 0.00 O ATOM 0 H GLU A 17 1.122 -2.806 1.585 1.00 0.00 H new ATOM 0 HA GLU A 17 0.621 -4.915 -0.301 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.785 -4.620 0.813 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.050 -4.829 2.391 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.227 -7.088 0.836 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.935 -6.877 0.508 1.00 0.00 H new ATOM 253 N ASN A 18 -1.131 -4.911 2.413 1.00 0.00 N ATOM 254 CA ASN A 18 -2.253 -5.615 3.090 1.00 0.00 C ATOM 255 C ASN A 18 -3.389 -5.776 2.080 1.00 0.00 C ATOM 256 O ASN A 18 -4.278 -6.588 2.238 1.00 0.00 O ATOM 257 CB ASN A 18 -2.738 -4.774 4.272 1.00 0.00 C ATOM 258 CG ASN A 18 -2.510 -5.541 5.575 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.053 -4.982 6.552 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.813 -6.809 5.631 1.00 0.00 N ATOM 0 H ASN A 18 -0.927 -3.976 2.766 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.928 -6.590 3.454 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.204 -3.824 4.299 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.796 -4.541 4.156 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.666 -7.331 6.495 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.197 -7.278 4.811 1.00 0.00 H new ATOM 267 N TYR A 19 -3.353 -4.985 1.044 1.00 0.00 N ATOM 268 CA TYR A 19 -4.406 -5.036 -0.005 1.00 0.00 C ATOM 269 C TYR A 19 -4.364 -6.382 -0.741 1.00 0.00 C ATOM 270 O TYR A 19 -4.028 -6.446 -1.907 1.00 0.00 O ATOM 271 CB TYR A 19 -4.143 -3.900 -1.000 1.00 0.00 C ATOM 272 CG TYR A 19 -4.194 -2.559 -0.287 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.515 -2.494 1.079 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.916 -1.380 -0.993 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.558 -1.255 1.732 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.958 -0.141 -0.337 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.279 -0.079 1.025 1.00 0.00 C ATOM 278 OH TYR A 19 -4.319 1.139 1.670 1.00 0.00 O ATOM 0 H TYR A 19 -2.623 -4.292 0.878 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.389 -4.926 0.454 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.168 -4.035 -1.468 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.886 -3.925 -1.797 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.729 -3.400 1.627 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.669 -1.426 -2.043 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.807 -1.207 2.782 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.743 0.766 -0.882 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.099 1.853 1.035 1.00 0.00 H new ATOM 288 N CYS A 20 -4.707 -7.456 -0.080 1.00 0.00 N ATOM 289 CA CYS A 20 -4.688 -8.783 -0.765 1.00 0.00 C ATOM 290 C CYS A 20 -5.777 -9.695 -0.193 1.00 0.00 C ATOM 291 O CYS A 20 -6.254 -9.502 0.908 1.00 0.00 O ATOM 292 CB CYS A 20 -3.327 -9.453 -0.572 1.00 0.00 C ATOM 293 SG CYS A 20 -2.020 -8.214 -0.715 1.00 0.00 S ATOM 0 H CYS A 20 -4.998 -7.473 0.898 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.872 -8.622 -1.827 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.282 -9.934 0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.185 -10.234 -1.319 1.00 0.00 H new ATOM 298 N ASN A 21 -6.160 -10.694 -0.945 1.00 0.00 N ATOM 299 CA ASN A 21 -7.213 -11.647 -0.485 1.00 0.00 C ATOM 300 C ASN A 21 -8.302 -10.892 0.290 1.00 0.00 C ATOM 301 O ASN A 21 -8.992 -11.523 1.073 1.00 0.00 O ATOM 302 CB ASN A 21 -6.563 -12.742 0.387 1.00 0.00 C ATOM 303 CG ASN A 21 -6.737 -12.439 1.882 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.075 -11.576 2.422 1.00 0.00 O ATOM 305 ND2 ASN A 21 -7.608 -13.123 2.574 1.00 0.00 N ATOM 306 OXT ASN A 21 -8.428 -9.697 0.081 1.00 0.00 O ATOM 0 H ASN A 21 -5.782 -10.892 -1.871 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.684 -12.122 -1.345 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.011 -13.708 0.155 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.502 -12.817 0.150 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.732 -12.932 3.568 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.164 -13.848 2.120 1.00 0.00 H new ATOM 314 N PHE B 1 4.959 0.547 -6.818 1.00 0.00 N ATOM 315 CA PHE B 1 4.610 1.348 -5.612 1.00 0.00 C ATOM 316 C PHE B 1 5.648 2.457 -5.418 1.00 0.00 C ATOM 317 O PHE B 1 6.432 2.431 -4.491 1.00 0.00 O ATOM 318 CB PHE B 1 4.595 0.436 -4.381 1.00 0.00 C ATOM 319 CG PHE B 1 5.645 -0.639 -4.535 1.00 0.00 C ATOM 320 CD1 PHE B 1 6.979 -0.369 -4.204 1.00 0.00 C ATOM 321 CD2 PHE B 1 5.284 -1.907 -5.012 1.00 0.00 C ATOM 322 CE1 PHE B 1 7.953 -1.366 -4.347 1.00 0.00 C ATOM 323 CE2 PHE B 1 6.259 -2.904 -5.157 1.00 0.00 C ATOM 324 CZ PHE B 1 7.592 -2.634 -4.824 1.00 0.00 C ATOM 0 H1 PHE B 1 4.237 0.693 -7.552 1.00 0.00 H new ATOM 0 H2 PHE B 1 5.886 0.849 -7.179 1.00 0.00 H new ATOM 0 H3 PHE B 1 4.998 -0.461 -6.566 1.00 0.00 H new ATOM 0 HA PHE B 1 3.624 1.795 -5.743 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.787 1.020 -3.481 1.00 0.00 H new ATOM 0 HB3 PHE B 1 3.611 -0.017 -4.263 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.257 0.608 -3.838 1.00 0.00 H new ATOM 0 HD2 PHE B 1 4.256 -2.116 -5.268 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.981 -1.158 -4.090 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.982 -3.881 -5.526 1.00 0.00 H new ATOM 0 HZ PHE B 1 8.342 -3.403 -4.935 1.00 0.00 H new ATOM 336 N VAL B 2 5.656 3.431 -6.287 1.00 0.00 N ATOM 337 CA VAL B 2 6.640 4.542 -6.152 1.00 0.00 C ATOM 338 C VAL B 2 6.093 5.584 -5.174 1.00 0.00 C ATOM 339 O VAL B 2 4.970 5.489 -4.720 1.00 0.00 O ATOM 340 CB VAL B 2 6.871 5.186 -7.521 1.00 0.00 C ATOM 341 CG1 VAL B 2 5.652 6.025 -7.911 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.107 6.086 -7.459 1.00 0.00 C ATOM 0 H VAL B 2 5.024 3.505 -7.084 1.00 0.00 H new ATOM 0 HA VAL B 2 7.586 4.153 -5.775 1.00 0.00 H new ATOM 0 HB VAL B 2 7.024 4.404 -8.265 1.00 0.00 H new ATOM 0 HG11 VAL B 2 5.821 6.481 -8.886 1.00 0.00 H new ATOM 0 HG12 VAL B 2 4.770 5.386 -7.958 1.00 0.00 H new ATOM 0 HG13 VAL B 2 5.495 6.806 -7.167 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.272 6.545 -8.434 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.953 6.865 -6.712 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.978 5.490 -7.187 1.00 0.00 H new ATOM 352 N ASN B 3 6.874 6.576 -4.843 1.00 0.00 N ATOM 353 CA ASN B 3 6.387 7.614 -3.891 1.00 0.00 C ATOM 354 C ASN B 3 5.973 8.869 -4.664 1.00 0.00 C ATOM 355 O ASN B 3 6.637 9.886 -4.619 1.00 0.00 O ATOM 356 CB ASN B 3 7.495 7.973 -2.897 1.00 0.00 C ATOM 357 CG ASN B 3 8.398 6.759 -2.666 1.00 0.00 C ATOM 358 OD1 ASN B 3 7.936 5.712 -2.257 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.675 6.855 -2.914 1.00 0.00 N ATOM 0 H ASN B 3 7.824 6.712 -5.189 1.00 0.00 H new ATOM 0 HA ASN B 3 5.529 7.220 -3.347 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.083 8.807 -3.279 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.058 8.297 -1.953 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.285 6.052 -2.765 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.063 7.734 -3.257 1.00 0.00 H new ATOM 366 N GLN B 4 4.877 8.807 -5.369 1.00 0.00 N ATOM 367 CA GLN B 4 4.416 9.997 -6.139 1.00 0.00 C ATOM 368 C GLN B 4 2.915 9.875 -6.401 1.00 0.00 C ATOM 369 O GLN B 4 2.476 9.761 -7.528 1.00 0.00 O ATOM 370 CB GLN B 4 5.163 10.065 -7.470 1.00 0.00 C ATOM 371 CG GLN B 4 4.865 11.400 -8.159 1.00 0.00 C ATOM 372 CD GLN B 4 6.177 12.049 -8.605 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.582 13.059 -8.066 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.862 11.508 -9.575 1.00 0.00 N ATOM 0 H GLN B 4 4.280 7.983 -5.445 1.00 0.00 H new ATOM 0 HA GLN B 4 4.616 10.903 -5.567 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.235 9.962 -7.302 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.860 9.238 -8.111 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.215 11.240 -9.019 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.333 12.063 -7.477 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.522 10.660 -10.028 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.737 11.933 -9.880 1.00 0.00 H new ATOM 383 N HIS B 5 2.125 9.892 -5.363 1.00 0.00 N ATOM 384 CA HIS B 5 0.651 9.772 -5.543 1.00 0.00 C ATOM 385 C HIS B 5 0.337 8.438 -6.227 1.00 0.00 C ATOM 386 O HIS B 5 0.724 8.202 -7.354 1.00 0.00 O ATOM 387 CB HIS B 5 0.147 10.932 -6.406 1.00 0.00 C ATOM 388 CG HIS B 5 0.198 12.206 -5.605 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.231 13.109 -5.751 1.00 0.00 N ATOM 390 CD2 HIS B 5 -0.653 12.707 -4.659 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.982 14.117 -4.904 1.00 0.00 C ATOM 392 NE2 HIS B 5 -0.159 13.916 -4.214 1.00 0.00 N ATOM 0 H HIS B 5 2.437 9.984 -4.396 1.00 0.00 H new ATOM 0 HA HIS B 5 0.155 9.808 -4.573 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.760 11.027 -7.302 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.873 10.738 -6.737 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -1.562 12.234 -4.317 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.617 14.983 -4.788 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.571 14.529 -3.511 1.00 0.00 H new ATOM 400 N LEU B 6 -0.348 7.560 -5.547 1.00 0.00 N ATOM 401 CA LEU B 6 -0.669 6.234 -6.151 1.00 0.00 C ATOM 402 C LEU B 6 -2.127 6.201 -6.606 1.00 0.00 C ATOM 403 O LEU B 6 -2.428 5.989 -7.766 1.00 0.00 O ATOM 404 CB LEU B 6 -0.447 5.137 -5.108 1.00 0.00 C ATOM 405 CG LEU B 6 1.036 5.059 -4.750 1.00 0.00 C ATOM 406 CD1 LEU B 6 1.329 5.991 -3.574 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.386 3.622 -4.358 1.00 0.00 C ATOM 0 H LEU B 6 -0.699 7.702 -4.600 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.021 6.070 -7.012 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.036 5.346 -4.215 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.788 4.178 -5.497 1.00 0.00 H new ATOM 0 HG LEU B 6 1.634 5.362 -5.610 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.387 5.934 -3.320 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.076 7.015 -3.849 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.732 5.689 -2.713 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.444 3.562 -4.102 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.787 3.323 -3.498 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.177 2.955 -5.195 1.00 0.00 H new ATOM 419 N CYS B 7 -3.024 6.391 -5.690 1.00 0.00 N ATOM 420 CA CYS B 7 -4.480 6.364 -6.020 1.00 0.00 C ATOM 421 C CYS B 7 -4.898 4.942 -6.403 1.00 0.00 C ATOM 422 O CYS B 7 -4.140 4.003 -6.269 1.00 0.00 O ATOM 423 CB CYS B 7 -4.785 7.323 -7.177 1.00 0.00 C ATOM 424 SG CYS B 7 -4.527 9.029 -6.629 1.00 0.00 S ATOM 0 H CYS B 7 -2.813 6.567 -4.708 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.043 6.683 -5.143 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.140 7.101 -8.027 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.813 7.189 -7.513 1.00 0.00 H new ATOM 429 N GLY B 8 -6.107 4.778 -6.864 1.00 0.00 N ATOM 430 CA GLY B 8 -6.590 3.421 -7.241 1.00 0.00 C ATOM 431 C GLY B 8 -5.657 2.788 -8.279 1.00 0.00 C ATOM 432 O GLY B 8 -5.010 1.794 -8.018 1.00 0.00 O ATOM 0 H GLY B 8 -6.784 5.529 -6.996 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.641 2.788 -6.355 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.601 3.487 -7.644 1.00 0.00 H new ATOM 436 N SER B 9 -5.596 3.340 -9.459 1.00 0.00 N ATOM 437 CA SER B 9 -4.720 2.748 -10.508 1.00 0.00 C ATOM 438 C SER B 9 -3.361 2.365 -9.912 1.00 0.00 C ATOM 439 O SER B 9 -3.062 1.201 -9.743 1.00 0.00 O ATOM 440 CB SER B 9 -4.513 3.749 -11.642 1.00 0.00 C ATOM 441 OG SER B 9 -4.797 5.060 -11.172 1.00 0.00 O ATOM 0 H SER B 9 -6.113 4.173 -9.742 1.00 0.00 H new ATOM 0 HA SER B 9 -5.204 1.853 -10.899 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.487 3.696 -12.006 1.00 0.00 H new ATOM 0 HB3 SER B 9 -5.163 3.503 -12.482 1.00 0.00 H new ATOM 0 HG SER B 9 -4.663 5.704 -11.898 1.00 0.00 H new ATOM 447 N ASP B 10 -2.532 3.331 -9.600 1.00 0.00 N ATOM 448 CA ASP B 10 -1.193 3.004 -9.026 1.00 0.00 C ATOM 449 C ASP B 10 -1.338 1.887 -8.006 1.00 0.00 C ATOM 450 O ASP B 10 -0.622 0.907 -8.037 1.00 0.00 O ATOM 451 CB ASP B 10 -0.605 4.236 -8.347 1.00 0.00 C ATOM 452 CG ASP B 10 0.921 4.129 -8.330 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.445 3.560 -7.387 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.539 4.616 -9.262 1.00 0.00 O ATOM 0 H ASP B 10 -2.724 4.326 -9.718 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.528 2.684 -9.828 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.911 5.138 -8.877 1.00 0.00 H new ATOM 0 HB3 ASP B 10 -0.986 4.320 -7.329 1.00 0.00 H new ATOM 459 N LEU B 11 -2.274 2.015 -7.119 1.00 0.00 N ATOM 460 CA LEU B 11 -2.490 0.942 -6.112 1.00 0.00 C ATOM 461 C LEU B 11 -2.479 -0.384 -6.851 1.00 0.00 C ATOM 462 O LEU B 11 -1.466 -1.048 -6.937 1.00 0.00 O ATOM 463 CB LEU B 11 -3.857 1.149 -5.437 1.00 0.00 C ATOM 464 CG LEU B 11 -3.712 1.663 -3.989 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.355 2.335 -3.771 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.813 2.688 -3.711 1.00 0.00 C ATOM 0 H LEU B 11 -2.902 2.816 -7.044 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.714 0.960 -5.347 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.445 1.860 -6.018 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.407 0.208 -5.435 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.793 0.810 -3.315 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.284 2.686 -2.742 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.558 1.617 -3.965 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.255 3.181 -4.451 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.718 3.056 -2.690 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.719 3.521 -4.407 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.788 2.218 -3.838 1.00 0.00 H new ATOM 478 N VAL B 12 -3.608 -0.767 -7.377 1.00 0.00 N ATOM 479 CA VAL B 12 -3.716 -2.054 -8.140 1.00 0.00 C ATOM 480 C VAL B 12 -2.406 -2.301 -8.894 1.00 0.00 C ATOM 481 O VAL B 12 -1.985 -3.425 -9.079 1.00 0.00 O ATOM 482 CB VAL B 12 -4.915 -2.013 -9.136 1.00 0.00 C ATOM 483 CG1 VAL B 12 -5.664 -0.682 -9.038 1.00 0.00 C ATOM 484 CG2 VAL B 12 -4.442 -2.179 -10.588 1.00 0.00 C ATOM 0 H VAL B 12 -4.478 -0.238 -7.313 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.895 -2.869 -7.438 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.574 -2.838 -8.864 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.495 -0.680 -9.743 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -6.046 -0.553 -8.025 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.984 0.136 -9.276 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.302 -2.146 -11.257 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.754 -1.372 -10.841 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.934 -3.137 -10.698 1.00 0.00 H new ATOM 494 N GLU B 13 -1.755 -1.255 -9.308 1.00 0.00 N ATOM 495 CA GLU B 13 -0.469 -1.431 -10.025 1.00 0.00 C ATOM 496 C GLU B 13 0.567 -1.879 -9.002 1.00 0.00 C ATOM 497 O GLU B 13 1.183 -2.918 -9.141 1.00 0.00 O ATOM 498 CB GLU B 13 -0.059 -0.108 -10.676 1.00 0.00 C ATOM 499 CG GLU B 13 -1.257 0.461 -11.443 1.00 0.00 C ATOM 500 CD GLU B 13 -1.041 0.277 -12.948 1.00 0.00 C ATOM 501 OE1 GLU B 13 -0.114 0.871 -13.471 1.00 0.00 O ATOM 502 OE2 GLU B 13 -1.809 -0.456 -13.550 1.00 0.00 O ATOM 0 H GLU B 13 -2.057 -0.289 -9.181 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.556 -2.177 -10.815 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.272 0.599 -9.916 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.781 -0.265 -11.352 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -2.172 -0.043 -11.133 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.381 1.519 -11.210 1.00 0.00 H new ATOM 509 N ALA B 14 0.726 -1.135 -7.943 1.00 0.00 N ATOM 510 CA ALA B 14 1.677 -1.559 -6.887 1.00 0.00 C ATOM 511 C ALA B 14 1.148 -2.868 -6.312 1.00 0.00 C ATOM 512 O ALA B 14 1.863 -3.839 -6.169 1.00 0.00 O ATOM 513 CB ALA B 14 1.744 -0.495 -5.790 1.00 0.00 C ATOM 0 H ALA B 14 0.239 -0.256 -7.767 1.00 0.00 H new ATOM 0 HA ALA B 14 2.680 -1.689 -7.293 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.444 -0.813 -5.017 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.080 0.449 -6.219 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.755 -0.362 -5.351 1.00 0.00 H new ATOM 519 N LEU B 15 -0.121 -2.899 -6.015 1.00 0.00 N ATOM 520 CA LEU B 15 -0.732 -4.150 -5.480 1.00 0.00 C ATOM 521 C LEU B 15 -0.270 -5.313 -6.350 1.00 0.00 C ATOM 522 O LEU B 15 -0.010 -6.402 -5.879 1.00 0.00 O ATOM 523 CB LEU B 15 -2.273 -4.090 -5.559 1.00 0.00 C ATOM 524 CG LEU B 15 -2.868 -2.787 -4.991 1.00 0.00 C ATOM 525 CD1 LEU B 15 -4.058 -3.124 -4.101 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.852 -1.989 -4.171 1.00 0.00 C ATOM 0 H LEU B 15 -0.762 -2.113 -6.119 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.430 -4.271 -4.440 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.580 -4.197 -6.599 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.690 -4.938 -5.015 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.171 -2.172 -5.838 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.482 -2.205 -3.697 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.815 -3.646 -4.687 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.730 -3.763 -3.281 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.322 -1.081 -3.794 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.506 -2.593 -3.333 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.003 -1.724 -4.802 1.00 0.00 H new ATOM 538 N TYR B 16 -0.183 -5.081 -7.627 1.00 0.00 N ATOM 539 CA TYR B 16 0.244 -6.156 -8.564 1.00 0.00 C ATOM 540 C TYR B 16 1.698 -6.532 -8.299 1.00 0.00 C ATOM 541 O TYR B 16 2.082 -7.677 -8.400 1.00 0.00 O ATOM 542 CB TYR B 16 0.092 -5.660 -10.004 1.00 0.00 C ATOM 543 CG TYR B 16 -1.236 -6.129 -10.551 1.00 0.00 C ATOM 544 CD1 TYR B 16 -1.578 -7.485 -10.481 1.00 0.00 C ATOM 545 CD2 TYR B 16 -2.125 -5.210 -11.128 1.00 0.00 C ATOM 546 CE1 TYR B 16 -2.808 -7.925 -10.987 1.00 0.00 C ATOM 547 CE2 TYR B 16 -3.356 -5.651 -11.634 1.00 0.00 C ATOM 548 CZ TYR B 16 -3.696 -7.009 -11.564 1.00 0.00 C ATOM 549 OH TYR B 16 -4.907 -7.443 -12.063 1.00 0.00 O ATOM 0 H TYR B 16 -0.391 -4.185 -8.067 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.381 -7.036 -8.413 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.148 -4.572 -10.035 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.907 -6.039 -10.620 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.893 -8.192 -10.037 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.862 -4.164 -11.182 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.071 -8.971 -10.932 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.042 -4.945 -12.078 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.403 -6.680 -12.427 1.00 0.00 H new ATOM 559 N LEU B 17 2.506 -5.578 -7.962 1.00 0.00 N ATOM 560 CA LEU B 17 3.938 -5.881 -7.691 1.00 0.00 C ATOM 561 C LEU B 17 4.106 -6.284 -6.234 1.00 0.00 C ATOM 562 O LEU B 17 4.927 -7.113 -5.895 1.00 0.00 O ATOM 563 CB LEU B 17 4.780 -4.640 -7.974 1.00 0.00 C ATOM 564 CG LEU B 17 4.534 -4.184 -9.408 1.00 0.00 C ATOM 565 CD1 LEU B 17 4.902 -2.706 -9.541 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.395 -5.017 -10.355 1.00 0.00 C ATOM 0 H LEU B 17 2.242 -4.598 -7.861 1.00 0.00 H new ATOM 0 HA LEU B 17 4.264 -6.699 -8.333 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.521 -3.843 -7.277 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.837 -4.862 -7.826 1.00 0.00 H new ATOM 0 HG LEU B 17 3.482 -4.317 -9.662 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.727 -2.378 -10.566 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.288 -2.116 -8.861 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.954 -2.569 -9.291 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.223 -4.695 -11.382 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.447 -4.882 -10.104 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.131 -6.070 -10.256 1.00 0.00 H new ATOM 578 N VAL B 18 3.337 -5.697 -5.370 1.00 0.00 N ATOM 579 CA VAL B 18 3.451 -6.033 -3.928 1.00 0.00 C ATOM 580 C VAL B 18 2.577 -7.250 -3.610 1.00 0.00 C ATOM 581 O VAL B 18 2.809 -7.959 -2.650 1.00 0.00 O ATOM 582 CB VAL B 18 2.995 -4.835 -3.090 1.00 0.00 C ATOM 583 CG1 VAL B 18 1.695 -4.279 -3.648 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.752 -5.271 -1.652 1.00 0.00 C ATOM 0 H VAL B 18 2.632 -4.997 -5.599 1.00 0.00 H new ATOM 0 HA VAL B 18 4.489 -6.268 -3.691 1.00 0.00 H new ATOM 0 HB VAL B 18 3.773 -4.072 -3.123 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.376 -3.427 -3.047 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.849 -3.959 -4.679 1.00 0.00 H new ATOM 0 HG13 VAL B 18 0.927 -5.052 -3.619 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.428 -4.414 -1.062 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.979 -6.039 -1.630 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.675 -5.672 -1.233 1.00 0.00 H new ATOM 594 N CYS B 19 1.577 -7.494 -4.407 1.00 0.00 N ATOM 595 CA CYS B 19 0.685 -8.662 -4.152 1.00 0.00 C ATOM 596 C CYS B 19 0.196 -9.236 -5.483 1.00 0.00 C ATOM 597 O CYS B 19 -0.946 -9.630 -5.617 1.00 0.00 O ATOM 598 CB CYS B 19 -0.520 -8.211 -3.327 1.00 0.00 C ATOM 599 SG CYS B 19 -0.571 -9.137 -1.774 1.00 0.00 S ATOM 0 H CYS B 19 1.337 -6.936 -5.226 1.00 0.00 H new ATOM 0 HA CYS B 19 1.239 -9.426 -3.607 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.455 -7.142 -3.123 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -1.440 -8.373 -3.889 1.00 0.00 H new ATOM 604 N GLY B 20 1.048 -9.284 -6.468 1.00 0.00 N ATOM 605 CA GLY B 20 0.627 -9.829 -7.788 1.00 0.00 C ATOM 606 C GLY B 20 0.426 -11.342 -7.688 1.00 0.00 C ATOM 607 O GLY B 20 1.022 -12.103 -8.425 1.00 0.00 O ATOM 0 H GLY B 20 2.017 -8.970 -6.416 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.298 -9.351 -8.110 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.381 -9.603 -8.542 1.00 0.00 H new ATOM 611 N GLU B 21 -0.408 -11.791 -6.791 1.00 0.00 N ATOM 612 CA GLU B 21 -0.631 -13.256 -6.671 1.00 0.00 C ATOM 613 C GLU B 21 -2.015 -13.598 -7.194 1.00 0.00 C ATOM 614 O GLU B 21 -2.989 -13.609 -6.466 1.00 0.00 O ATOM 615 CB GLU B 21 -0.497 -13.692 -5.210 1.00 0.00 C ATOM 616 CG GLU B 21 0.295 -14.999 -5.140 1.00 0.00 C ATOM 617 CD GLU B 21 -0.389 -15.963 -4.170 1.00 0.00 C ATOM 618 OE1 GLU B 21 -0.537 -15.602 -3.014 1.00 0.00 O ATOM 619 OE2 GLU B 21 -0.750 -17.046 -4.598 1.00 0.00 O ATOM 0 H GLU B 21 -0.940 -11.211 -6.142 1.00 0.00 H new ATOM 0 HA GLU B 21 0.119 -13.785 -7.260 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.007 -12.917 -4.633 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -1.484 -13.828 -4.768 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.361 -15.450 -6.130 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.315 -14.800 -4.812 1.00 0.00 H new ATOM 626 N ARG B 22 -2.111 -13.858 -8.469 1.00 0.00 N ATOM 627 CA ARG B 22 -3.431 -14.180 -9.066 1.00 0.00 C ATOM 628 C ARG B 22 -4.368 -12.991 -8.849 1.00 0.00 C ATOM 629 O ARG B 22 -5.559 -13.079 -9.069 1.00 0.00 O ATOM 630 CB ARG B 22 -4.003 -15.431 -8.394 1.00 0.00 C ATOM 631 CG ARG B 22 -3.212 -16.658 -8.854 1.00 0.00 C ATOM 632 CD ARG B 22 -2.053 -16.913 -7.888 1.00 0.00 C ATOM 633 NE ARG B 22 -0.777 -16.451 -8.503 1.00 0.00 N ATOM 634 CZ ARG B 22 -0.275 -17.084 -9.527 1.00 0.00 C ATOM 635 NH1 ARG B 22 0.383 -18.197 -9.350 1.00 0.00 N ATOM 636 NH2 ARG B 22 -0.428 -16.605 -10.733 1.00 0.00 N ATOM 0 H ARG B 22 -1.328 -13.860 -9.122 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.326 -14.373 -10.134 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -3.947 -15.333 -7.310 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -5.056 -15.546 -8.650 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -3.865 -17.530 -8.893 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -2.830 -16.500 -9.863 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.227 -16.387 -6.949 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -1.991 -17.975 -7.652 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.294 -15.637 -8.122 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.505 -18.573 -8.410 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.775 -18.691 -10.152 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.941 -15.735 -10.875 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -0.035 -17.101 -11.533 1.00 0.00 H new ATOM 650 N GLY B 23 -3.834 -11.871 -8.425 1.00 0.00 N ATOM 651 CA GLY B 23 -4.699 -10.674 -8.205 1.00 0.00 C ATOM 652 C GLY B 23 -4.614 -10.223 -6.743 1.00 0.00 C ATOM 653 O GLY B 23 -3.660 -10.510 -6.047 1.00 0.00 O ATOM 0 H GLY B 23 -2.843 -11.736 -8.223 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.385 -9.863 -8.862 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.732 -10.910 -8.461 1.00 0.00 H new ATOM 657 N PHE B 24 -5.607 -9.513 -6.273 1.00 0.00 N ATOM 658 CA PHE B 24 -5.587 -9.038 -4.859 1.00 0.00 C ATOM 659 C PHE B 24 -6.889 -8.297 -4.547 1.00 0.00 C ATOM 660 O PHE B 24 -7.836 -8.336 -5.308 1.00 0.00 O ATOM 661 CB PHE B 24 -4.404 -8.092 -4.656 1.00 0.00 C ATOM 662 CG PHE B 24 -4.401 -7.052 -5.751 1.00 0.00 C ATOM 663 CD1 PHE B 24 -5.198 -5.905 -5.632 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.598 -7.234 -6.885 1.00 0.00 C ATOM 665 CE1 PHE B 24 -5.190 -4.940 -6.649 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.592 -6.270 -7.900 1.00 0.00 C ATOM 667 CZ PHE B 24 -4.388 -5.122 -7.783 1.00 0.00 C ATOM 0 H PHE B 24 -6.431 -9.242 -6.809 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.489 -9.895 -4.192 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.473 -7.610 -3.681 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.469 -8.653 -4.669 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.817 -5.765 -4.758 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.984 -8.118 -6.976 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.803 -4.055 -6.558 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.974 -6.411 -8.774 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.383 -4.379 -8.566 1.00 0.00 H new ATOM 677 N PHE B 25 -6.946 -7.622 -3.428 1.00 0.00 N ATOM 678 CA PHE B 25 -8.190 -6.883 -3.064 1.00 0.00 C ATOM 679 C PHE B 25 -7.834 -5.562 -2.375 1.00 0.00 C ATOM 680 O PHE B 25 -7.105 -5.535 -1.404 1.00 0.00 O ATOM 681 CB PHE B 25 -9.024 -7.738 -2.109 1.00 0.00 C ATOM 682 CG PHE B 25 -10.172 -6.921 -1.562 1.00 0.00 C ATOM 683 CD1 PHE B 25 -11.360 -6.801 -2.298 1.00 0.00 C ATOM 684 CD2 PHE B 25 -10.054 -6.287 -0.317 1.00 0.00 C ATOM 685 CE1 PHE B 25 -12.427 -6.048 -1.787 1.00 0.00 C ATOM 686 CE2 PHE B 25 -11.120 -5.535 0.191 1.00 0.00 C ATOM 687 CZ PHE B 25 -12.307 -5.416 -0.543 1.00 0.00 C ATOM 0 H PHE B 25 -6.186 -7.551 -2.752 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.758 -6.673 -3.970 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.406 -8.615 -2.631 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.401 -8.100 -1.291 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.453 -7.288 -3.257 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.140 -6.379 0.251 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.342 -5.955 -2.353 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.027 -5.046 1.150 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.130 -4.837 -0.150 1.00 0.00 H new ATOM 697 N TYR B 26 -8.356 -4.471 -2.864 1.00 0.00 N ATOM 698 CA TYR B 26 -8.067 -3.152 -2.235 1.00 0.00 C ATOM 699 C TYR B 26 -9.231 -2.202 -2.535 1.00 0.00 C ATOM 700 O TYR B 26 -9.908 -2.339 -3.534 1.00 0.00 O ATOM 701 CB TYR B 26 -6.743 -2.593 -2.788 1.00 0.00 C ATOM 702 CG TYR B 26 -6.987 -1.733 -4.009 1.00 0.00 C ATOM 703 CD1 TYR B 26 -7.347 -2.328 -5.225 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.856 -0.340 -3.923 1.00 0.00 C ATOM 705 CE1 TYR B 26 -7.575 -1.532 -6.354 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.084 0.455 -5.051 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.444 -0.140 -6.266 1.00 0.00 C ATOM 708 OH TYR B 26 -7.668 0.647 -7.377 1.00 0.00 O ATOM 0 H TYR B 26 -8.973 -4.437 -3.676 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.963 -3.260 -1.155 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.242 -2.005 -2.019 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.076 -3.416 -3.045 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.449 -3.401 -5.292 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.579 0.119 -2.986 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.852 -1.991 -7.292 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.982 1.528 -4.985 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.401 1.271 -7.193 1.00 0.00 H new ATOM 718 N THR B 27 -9.482 -1.250 -1.680 1.00 0.00 N ATOM 719 CA THR B 27 -10.617 -0.318 -1.936 1.00 0.00 C ATOM 720 C THR B 27 -10.109 1.117 -2.067 1.00 0.00 C ATOM 721 O THR B 27 -9.021 1.448 -1.637 1.00 0.00 O ATOM 722 CB THR B 27 -11.613 -0.406 -0.781 1.00 0.00 C ATOM 723 OG1 THR B 27 -10.907 -0.408 0.453 1.00 0.00 O ATOM 724 CG2 THR B 27 -12.425 -1.693 -0.912 1.00 0.00 C ATOM 0 H THR B 27 -8.957 -1.077 -0.823 1.00 0.00 H new ATOM 0 HA THR B 27 -11.106 -0.602 -2.868 1.00 0.00 H new ATOM 0 HB THR B 27 -12.286 0.451 -0.810 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.545 -0.463 1.195 1.00 0.00 H new ATOM 0 HG21 THR B 27 -13.137 -1.759 -0.089 1.00 0.00 H new ATOM 0 HG22 THR B 27 -12.964 -1.688 -1.859 1.00 0.00 H new ATOM 0 HG23 THR B 27 -11.754 -2.551 -0.881 1.00 0.00 H new