USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= 0.0108 X(o=0.024,f=0) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0.0129 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -90:sc= 1.22 USER MOD Single : A 9 SER OG : rot -52:sc= 1.21 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.0122 X(o=-0.012,f=-0.37) USER MOD Single : B 33 ASN : amide:sc= 0.223 K(o=0.22,f=-3.7!) USER MOD Single : B 34 GLN : amide:sc=-0.00829 X(o=-0.0083,f=0) USER MOD Single : B 35 HIS : no HE2:sc= 0.173 K(o=0.17,f=-1.4) USER MOD Single : B 39 SER OG : rot -88:sc= 0.186 USER MOD Single : B 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.292 0.884 -2.673 1.00 25.00 N ATOM 2 CA GLY A 1 2.935 0.416 -1.418 1.00 25.00 C ATOM 3 C GLY A 1 3.817 -0.830 -1.602 1.00 25.00 C ATOM 4 O GLY A 1 3.468 -1.819 -2.219 1.00 25.00 O ATOM 0 H1 GLY A 1 1.714 1.725 -2.474 1.00 25.00 H new ATOM 0 H2 GLY A 1 3.025 1.125 -3.370 1.00 25.00 H new ATOM 0 H3 GLY A 1 1.686 0.130 -3.055 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.543 1.223 -1.009 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.160 0.196 -0.683 1.00 25.00 H new ATOM 9 N ILE A 2 5.011 -0.816 -1.016 1.00 25.00 N ATOM 10 CA ILE A 2 5.962 -1.918 -1.157 1.00 25.00 C ATOM 11 C ILE A 2 5.370 -3.255 -0.690 1.00 25.00 C ATOM 12 O ILE A 2 5.679 -4.307 -1.254 1.00 25.00 O ATOM 13 CB ILE A 2 7.316 -1.583 -0.399 1.00 25.00 C ATOM 14 CG1 ILE A 2 8.412 -2.618 -0.723 1.00 25.00 C ATOM 15 CG2 ILE A 2 7.082 -1.487 1.156 1.00 25.00 C ATOM 16 CD1 ILE A 2 9.746 -2.312 -0.016 1.00 25.00 C ATOM 0 H ILE A 2 5.346 -0.048 -0.434 1.00 25.00 H new ATOM 0 HA ILE A 2 6.183 -2.031 -2.218 1.00 25.00 H new ATOM 0 HB ILE A 2 7.660 -0.611 -0.753 1.00 25.00 H new ATOM 0 HG12 ILE A 2 8.068 -3.609 -0.428 1.00 25.00 H new ATOM 0 HG13 ILE A 2 8.574 -2.644 -1.801 1.00 25.00 H new ATOM 0 HG21 ILE A 2 8.025 -1.257 1.652 1.00 25.00 H new ATOM 0 HG22 ILE A 2 6.359 -0.699 1.367 1.00 25.00 H new ATOM 0 HG23 ILE A 2 6.700 -2.439 1.526 1.00 25.00 H new ATOM 0 HD11 ILE A 2 10.481 -3.073 -0.280 1.00 25.00 H new ATOM 0 HD12 ILE A 2 10.108 -1.333 -0.330 1.00 25.00 H new ATOM 0 HD13 ILE A 2 9.594 -2.313 1.063 1.00 25.00 H new ATOM 28 N VAL A 3 4.506 -3.224 0.310 1.00 25.00 N ATOM 29 CA VAL A 3 3.976 -4.461 0.856 1.00 25.00 C ATOM 30 C VAL A 3 2.948 -5.097 -0.066 1.00 25.00 C ATOM 31 O VAL A 3 3.041 -6.281 -0.398 1.00 25.00 O ATOM 32 CB VAL A 3 3.368 -4.222 2.280 1.00 25.00 C ATOM 33 CG1 VAL A 3 3.021 -5.556 2.931 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.345 -3.457 3.163 1.00 25.00 C ATOM 0 H VAL A 3 4.162 -2.373 0.754 1.00 25.00 H new ATOM 0 HA VAL A 3 4.809 -5.159 0.944 1.00 25.00 H new ATOM 0 HB VAL A 3 2.461 -3.628 2.169 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.599 -5.379 3.920 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.293 -6.083 2.315 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.923 -6.161 3.024 1.00 25.00 H new ATOM 0 HG21 VAL A 3 3.902 -3.302 4.147 1.00 25.00 H new ATOM 0 HG22 VAL A 3 5.267 -4.029 3.266 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.566 -2.491 2.709 1.00 25.00 H new ATOM 44 N GLU A 4 2.023 -4.275 -0.545 1.00 25.00 N ATOM 45 CA GLU A 4 1.001 -4.777 -1.462 1.00 25.00 C ATOM 46 C GLU A 4 1.693 -5.211 -2.762 1.00 25.00 C ATOM 47 O GLU A 4 1.302 -6.214 -3.357 1.00 25.00 O ATOM 48 CB GLU A 4 -0.114 -3.737 -1.720 1.00 25.00 C ATOM 49 CG GLU A 4 0.344 -2.438 -2.403 1.00 25.00 C ATOM 50 CD GLU A 4 -0.723 -1.379 -2.392 1.00 25.00 C ATOM 51 OE1 GLU A 4 -1.236 -1.010 -1.403 1.00 25.00 O ATOM 52 OE2 GLU A 4 -0.921 -0.794 -3.527 1.00 25.00 O ATOM 0 H GLU A 4 1.956 -3.282 -0.323 1.00 25.00 H new ATOM 0 HA GLU A 4 0.500 -5.634 -1.011 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.884 -4.200 -2.337 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.578 -3.483 -0.767 1.00 25.00 H new ATOM 0 HG2 GLU A 4 1.233 -2.059 -1.899 1.00 25.00 H new ATOM 0 HG3 GLU A 4 0.629 -2.653 -3.433 1.00 25.00 H new ATOM 60 N GLN A 5 2.758 -4.532 -3.162 1.00 25.00 N ATOM 61 CA GLN A 5 3.485 -4.879 -4.366 1.00 25.00 C ATOM 62 C GLN A 5 4.154 -6.238 -4.206 1.00 25.00 C ATOM 63 O GLN A 5 3.943 -7.104 -5.033 1.00 25.00 O ATOM 64 CB GLN A 5 4.507 -3.790 -4.706 1.00 25.00 C ATOM 65 CG GLN A 5 5.137 -3.961 -6.084 1.00 25.00 C ATOM 66 CD GLN A 5 5.273 -2.627 -6.771 1.00 25.00 C ATOM 67 OE1 GLN A 5 4.391 -2.215 -7.491 1.00 25.00 O ATOM 68 NE2 GLN A 5 6.335 -1.920 -6.486 1.00 25.00 N ATOM 0 H GLN A 5 3.138 -3.729 -2.661 1.00 25.00 H new ATOM 0 HA GLN A 5 2.782 -4.947 -5.196 1.00 25.00 H new ATOM 0 HB2 GLN A 5 4.020 -2.816 -4.656 1.00 25.00 H new ATOM 0 HB3 GLN A 5 5.294 -3.792 -3.952 1.00 25.00 H new ATOM 0 HG2 GLN A 5 6.117 -4.428 -5.987 1.00 25.00 H new ATOM 0 HG3 GLN A 5 4.524 -4.628 -6.690 1.00 25.00 H new ATOM 0 HE21 GLN A 5 7.055 -2.305 -5.875 1.00 25.00 H new ATOM 0 HE22 GLN A 5 6.444 -0.983 -6.875 1.00 25.00 H new ATOM 77 N CYS A 6 4.926 -6.452 -3.148 1.00 25.00 N ATOM 78 CA CYS A 6 5.599 -7.748 -2.969 1.00 25.00 C ATOM 79 C CYS A 6 4.650 -8.911 -2.671 1.00 25.00 C ATOM 80 O CYS A 6 5.002 -10.067 -2.877 1.00 25.00 O ATOM 81 CB CYS A 6 6.633 -7.671 -1.850 1.00 25.00 C ATOM 82 SG CYS A 6 8.216 -6.912 -2.314 1.00 25.00 S ATOM 0 H CYS A 6 5.104 -5.768 -2.413 1.00 25.00 H new ATOM 0 HA CYS A 6 6.074 -7.952 -3.928 1.00 25.00 H new ATOM 0 HB2 CYS A 6 6.207 -7.107 -1.021 1.00 25.00 H new ATOM 0 HB3 CYS A 6 6.825 -8.680 -1.484 1.00 25.00 H new ATOM 87 N CYS A 7 3.449 -8.643 -2.169 1.00 25.00 N ATOM 88 CA CYS A 7 2.492 -9.717 -1.920 1.00 25.00 C ATOM 89 C CYS A 7 1.618 -10.063 -3.130 1.00 25.00 C ATOM 90 O CYS A 7 1.433 -11.232 -3.393 1.00 25.00 O ATOM 91 CB CYS A 7 1.613 -9.386 -0.718 1.00 25.00 C ATOM 92 SG CYS A 7 2.553 -9.265 0.841 1.00 25.00 S ATOM 0 H CYS A 7 3.118 -7.708 -1.930 1.00 25.00 H new ATOM 0 HA CYS A 7 3.091 -10.603 -1.710 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.099 -8.442 -0.900 1.00 25.00 H new ATOM 0 HB3 CYS A 7 0.845 -10.153 -0.614 1.00 25.00 H new ATOM 97 N THR A 8 1.099 -9.075 -3.857 1.00 25.00 N ATOM 98 CA THR A 8 0.253 -9.355 -5.005 1.00 25.00 C ATOM 99 C THR A 8 1.069 -9.716 -6.260 1.00 25.00 C ATOM 100 O THR A 8 0.612 -10.478 -7.100 1.00 25.00 O ATOM 101 CB THR A 8 -0.647 -8.167 -5.358 1.00 25.00 C ATOM 102 OG1 THR A 8 0.160 -7.009 -5.640 1.00 25.00 O ATOM 103 CG2 THR A 8 -1.603 -7.823 -4.194 1.00 25.00 C ATOM 0 H THR A 8 1.250 -8.084 -3.670 1.00 25.00 H new ATOM 0 HA THR A 8 -0.357 -10.208 -4.708 1.00 25.00 H new ATOM 0 HB THR A 8 -1.235 -8.446 -6.233 1.00 25.00 H new ATOM 0 HG1 THR A 8 0.312 -6.507 -4.812 1.00 25.00 H new ATOM 0 HG21 THR A 8 -2.229 -6.976 -4.475 1.00 25.00 H new ATOM 0 HG22 THR A 8 -2.235 -8.684 -3.976 1.00 25.00 H new ATOM 0 HG23 THR A 8 -1.021 -7.566 -3.309 1.00 25.00 H new ATOM 111 N SER A 9 2.291 -9.217 -6.363 1.00 25.00 N ATOM 112 CA SER A 9 3.183 -9.560 -7.482 1.00 25.00 C ATOM 113 C SER A 9 4.468 -10.091 -6.898 1.00 25.00 C ATOM 114 O SER A 9 4.728 -9.945 -5.701 1.00 25.00 O ATOM 115 CB SER A 9 3.483 -8.310 -8.352 1.00 25.00 C ATOM 116 OG SER A 9 4.335 -7.391 -7.681 1.00 25.00 O ATOM 0 H SER A 9 2.697 -8.570 -5.687 1.00 25.00 H new ATOM 0 HA SER A 9 2.706 -10.305 -8.119 1.00 25.00 H new ATOM 0 HB2 SER A 9 3.949 -8.621 -9.287 1.00 25.00 H new ATOM 0 HB3 SER A 9 2.547 -7.815 -8.612 1.00 25.00 H new ATOM 0 HG SER A 9 3.962 -7.184 -6.799 1.00 25.00 H new ATOM 122 N ILE A 10 5.278 -10.737 -7.720 1.00 25.00 N ATOM 123 CA ILE A 10 6.595 -11.193 -7.264 1.00 25.00 C ATOM 124 C ILE A 10 7.542 -10.006 -7.397 1.00 25.00 C ATOM 125 O ILE A 10 7.676 -9.456 -8.487 1.00 25.00 O ATOM 126 CB ILE A 10 7.124 -12.378 -8.110 1.00 25.00 C ATOM 127 CG1 ILE A 10 6.230 -13.630 -7.941 1.00 25.00 C ATOM 128 CG2 ILE A 10 8.601 -12.737 -7.730 1.00 25.00 C ATOM 129 CD1 ILE A 10 6.366 -14.400 -6.584 1.00 25.00 C ATOM 0 H ILE A 10 5.059 -10.958 -8.691 1.00 25.00 H new ATOM 0 HA ILE A 10 6.525 -11.547 -6.235 1.00 25.00 H new ATOM 0 HB ILE A 10 7.097 -12.061 -9.152 1.00 25.00 H new ATOM 0 HG12 ILE A 10 5.190 -13.327 -8.060 1.00 25.00 H new ATOM 0 HG13 ILE A 10 6.454 -14.323 -8.752 1.00 25.00 H new ATOM 0 HG21 ILE A 10 8.941 -13.572 -8.342 1.00 25.00 H new ATOM 0 HG22 ILE A 10 9.242 -11.873 -7.906 1.00 25.00 H new ATOM 0 HG23 ILE A 10 8.648 -13.016 -6.677 1.00 25.00 H new ATOM 0 HD11 ILE A 10 5.692 -15.257 -6.583 1.00 25.00 H new ATOM 0 HD12 ILE A 10 7.393 -14.746 -6.463 1.00 25.00 H new ATOM 0 HD13 ILE A 10 6.108 -13.734 -5.760 1.00 25.00 H new ATOM 141 N CYS A 11 8.202 -9.622 -6.311 1.00 25.00 N ATOM 142 CA CYS A 11 9.162 -8.531 -6.359 1.00 25.00 C ATOM 143 C CYS A 11 10.577 -9.090 -6.398 1.00 25.00 C ATOM 144 O CYS A 11 11.016 -9.801 -5.507 1.00 25.00 O ATOM 145 CB CYS A 11 8.950 -7.550 -5.198 1.00 25.00 C ATOM 146 SG CYS A 11 9.083 -8.286 -3.541 1.00 25.00 S ATOM 0 H CYS A 11 8.090 -10.049 -5.391 1.00 25.00 H new ATOM 0 HA CYS A 11 9.005 -7.959 -7.273 1.00 25.00 H new ATOM 0 HB2 CYS A 11 9.681 -6.746 -5.282 1.00 25.00 H new ATOM 0 HB3 CYS A 11 7.964 -7.096 -5.300 1.00 25.00 H new ATOM 151 N SER A 12 11.243 -8.878 -7.517 1.00 25.00 N ATOM 152 CA SER A 12 12.575 -9.441 -7.764 1.00 25.00 C ATOM 153 C SER A 12 13.643 -8.685 -7.008 1.00 25.00 C ATOM 154 O SER A 12 13.487 -7.501 -6.740 1.00 25.00 O ATOM 155 CB SER A 12 12.907 -9.348 -9.250 1.00 25.00 C ATOM 156 OG SER A 12 11.877 -9.908 -10.037 1.00 25.00 O ATOM 0 H SER A 12 10.884 -8.312 -8.286 1.00 25.00 H new ATOM 0 HA SER A 12 12.557 -10.478 -7.429 1.00 25.00 H new ATOM 0 HB2 SER A 12 13.055 -8.305 -9.528 1.00 25.00 H new ATOM 0 HB3 SER A 12 13.844 -9.867 -9.450 1.00 25.00 H new ATOM 0 HG SER A 12 12.113 -9.834 -10.985 1.00 25.00 H new ATOM 162 N LEU A 13 14.784 -9.316 -6.762 1.00 25.00 N ATOM 163 CA LEU A 13 15.900 -8.646 -6.107 1.00 25.00 C ATOM 164 C LEU A 13 16.350 -7.418 -6.855 1.00 25.00 C ATOM 165 O LEU A 13 16.678 -6.442 -6.238 1.00 25.00 O ATOM 166 CB LEU A 13 17.110 -9.591 -5.962 1.00 25.00 C ATOM 167 CG LEU A 13 18.311 -9.019 -5.172 1.00 25.00 C ATOM 168 CD1 LEU A 13 17.912 -8.618 -3.752 1.00 25.00 C ATOM 169 CD2 LEU A 13 19.445 -10.064 -5.117 1.00 25.00 C ATOM 0 H LEU A 13 14.961 -10.290 -7.006 1.00 25.00 H new ATOM 0 HA LEU A 13 15.534 -8.349 -5.124 1.00 25.00 H new ATOM 0 HB2 LEU A 13 16.778 -10.506 -5.472 1.00 25.00 H new ATOM 0 HB3 LEU A 13 17.453 -9.870 -6.958 1.00 25.00 H new ATOM 0 HG LEU A 13 18.656 -8.124 -5.690 1.00 25.00 H new ATOM 0 HD11 LEU A 13 18.781 -8.221 -3.228 1.00 25.00 H new ATOM 0 HD12 LEU A 13 17.134 -7.856 -3.794 1.00 25.00 H new ATOM 0 HD13 LEU A 13 17.535 -9.491 -3.220 1.00 25.00 H new ATOM 0 HD21 LEU A 13 20.289 -9.657 -4.560 1.00 25.00 H new ATOM 0 HD22 LEU A 13 19.085 -10.966 -4.622 1.00 25.00 H new ATOM 0 HD23 LEU A 13 19.764 -10.309 -6.130 1.00 25.00 H new ATOM 181 N TYR A 14 16.323 -7.466 -8.181 1.00 25.00 N ATOM 182 CA TYR A 14 16.762 -6.322 -8.975 1.00 25.00 C ATOM 183 C TYR A 14 16.015 -5.040 -8.618 1.00 25.00 C ATOM 184 O TYR A 14 16.605 -3.972 -8.370 1.00 25.00 O ATOM 185 CB TYR A 14 16.542 -6.644 -10.447 1.00 25.00 C ATOM 186 CG TYR A 14 17.171 -5.635 -11.358 1.00 25.00 C ATOM 187 CD1 TYR A 14 18.544 -5.708 -11.688 1.00 25.00 C ATOM 188 CD2 TYR A 14 16.394 -4.592 -11.897 1.00 25.00 C ATOM 189 CE1 TYR A 14 19.124 -4.749 -12.546 1.00 25.00 C ATOM 190 CE2 TYR A 14 16.964 -3.643 -12.751 1.00 25.00 C ATOM 191 CZ TYR A 14 18.316 -3.716 -13.072 1.00 25.00 C ATOM 192 OH TYR A 14 18.857 -2.779 -13.909 1.00 25.00 O ATOM 0 H TYR A 14 16.008 -8.270 -8.724 1.00 25.00 H new ATOM 0 HA TYR A 14 17.817 -6.147 -8.762 1.00 25.00 H new ATOM 0 HB2 TYR A 14 16.952 -7.630 -10.665 1.00 25.00 H new ATOM 0 HB3 TYR A 14 15.472 -6.693 -10.648 1.00 25.00 H new ATOM 0 HD1 TYR A 14 19.152 -6.502 -11.281 1.00 25.00 H new ATOM 0 HD2 TYR A 14 15.345 -4.524 -11.648 1.00 25.00 H new ATOM 0 HE1 TYR A 14 20.173 -4.804 -12.797 1.00 25.00 H new ATOM 0 HE2 TYR A 14 16.354 -2.852 -13.162 1.00 25.00 H new ATOM 0 HH TYR A 14 18.163 -2.142 -14.179 1.00 25.00 H new ATOM 202 N GLN A 15 14.698 -5.158 -8.528 1.00 25.00 N ATOM 203 CA GLN A 15 13.868 -4.040 -8.118 1.00 25.00 C ATOM 204 C GLN A 15 13.962 -3.816 -6.586 1.00 25.00 C ATOM 205 O GLN A 15 13.944 -2.688 -6.135 1.00 25.00 O ATOM 206 CB GLN A 15 12.421 -4.321 -8.502 1.00 25.00 C ATOM 207 CG GLN A 15 11.544 -3.112 -8.354 1.00 25.00 C ATOM 208 CD GLN A 15 10.102 -3.410 -8.661 1.00 25.00 C ATOM 209 OE1 GLN A 15 9.788 -4.442 -9.206 1.00 25.00 O ATOM 210 NE2 GLN A 15 9.240 -2.506 -8.295 1.00 25.00 N ATOM 0 H GLN A 15 14.185 -6.015 -8.733 1.00 25.00 H new ATOM 0 HA GLN A 15 14.221 -3.140 -8.621 1.00 25.00 H new ATOM 0 HB2 GLN A 15 12.383 -4.670 -9.534 1.00 25.00 H new ATOM 0 HB3 GLN A 15 12.033 -5.127 -7.879 1.00 25.00 H new ATOM 0 HG2 GLN A 15 11.625 -2.730 -7.336 1.00 25.00 H new ATOM 0 HG3 GLN A 15 11.899 -2.325 -9.019 1.00 25.00 H new ATOM 0 HE21 GLN A 15 9.560 -1.652 -7.838 1.00 25.00 H new ATOM 0 HE22 GLN A 15 8.245 -2.652 -8.465 1.00 25.00 H new ATOM 219 N LEU A 16 14.058 -4.888 -5.803 1.00 25.00 N ATOM 220 CA LEU A 16 14.097 -4.774 -4.330 1.00 25.00 C ATOM 221 C LEU A 16 15.336 -3.970 -3.896 1.00 25.00 C ATOM 222 O LEU A 16 15.262 -3.160 -2.977 1.00 25.00 O ATOM 223 CB LEU A 16 14.121 -6.174 -3.706 1.00 25.00 C ATOM 224 CG LEU A 16 13.950 -6.187 -2.170 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.556 -6.701 -1.785 1.00 25.00 C ATOM 226 CD2 LEU A 16 15.040 -7.021 -1.496 1.00 25.00 C ATOM 0 H LEU A 16 14.111 -5.845 -6.152 1.00 25.00 H new ATOM 0 HA LEU A 16 13.206 -4.249 -3.985 1.00 25.00 H new ATOM 0 HB2 LEU A 16 13.328 -6.772 -4.154 1.00 25.00 H new ATOM 0 HB3 LEU A 16 15.065 -6.656 -3.959 1.00 25.00 H new ATOM 0 HG LEU A 16 14.050 -5.161 -1.815 1.00 25.00 H new ATOM 0 HD11 LEU A 16 12.456 -6.702 -0.700 1.00 25.00 H new ATOM 0 HD12 LEU A 16 11.796 -6.051 -2.219 1.00 25.00 H new ATOM 0 HD13 LEU A 16 12.425 -7.715 -2.163 1.00 25.00 H new ATOM 0 HD21 LEU A 16 14.891 -7.010 -0.416 1.00 25.00 H new ATOM 0 HD22 LEU A 16 14.989 -8.048 -1.859 1.00 25.00 H new ATOM 0 HD23 LEU A 16 16.018 -6.601 -1.732 1.00 25.00 H new ATOM 238 N GLU A 17 16.460 -4.123 -4.596 1.00 25.00 N ATOM 239 CA GLU A 17 17.663 -3.374 -4.285 1.00 25.00 C ATOM 240 C GLU A 17 17.444 -1.872 -4.436 1.00 25.00 C ATOM 241 O GLU A 17 18.054 -1.098 -3.753 1.00 25.00 O ATOM 242 CB GLU A 17 18.831 -3.787 -5.185 1.00 25.00 C ATOM 243 CG GLU A 17 19.544 -5.061 -4.742 1.00 25.00 C ATOM 244 CD GLU A 17 20.412 -4.859 -3.536 1.00 25.00 C ATOM 245 OE1 GLU A 17 20.431 -3.860 -2.902 1.00 25.00 O ATOM 246 OE2 GLU A 17 21.165 -5.875 -3.269 1.00 25.00 O ATOM 0 H GLU A 17 16.556 -4.763 -5.384 1.00 25.00 H new ATOM 0 HA GLU A 17 17.905 -3.603 -3.247 1.00 25.00 H new ATOM 0 HB2 GLU A 17 18.460 -3.926 -6.201 1.00 25.00 H new ATOM 0 HB3 GLU A 17 19.554 -2.972 -5.219 1.00 25.00 H new ATOM 0 HG2 GLU A 17 18.802 -5.829 -4.524 1.00 25.00 H new ATOM 0 HG3 GLU A 17 20.155 -5.433 -5.564 1.00 25.00 H new ATOM 254 N ASN A 18 16.510 -1.483 -5.279 1.00 25.00 N ATOM 255 CA ASN A 18 16.227 -0.063 -5.454 1.00 25.00 C ATOM 256 C ASN A 18 15.570 0.558 -4.212 1.00 25.00 C ATOM 257 O ASN A 18 15.635 1.755 -4.028 1.00 25.00 O ATOM 258 CB ASN A 18 15.346 0.155 -6.691 1.00 25.00 C ATOM 259 CG ASN A 18 15.543 1.514 -7.319 1.00 25.00 C ATOM 260 OD1 ASN A 18 14.675 2.360 -7.268 1.00 25.00 O ATOM 261 ND2 ASN A 18 16.660 1.690 -7.978 1.00 25.00 N ATOM 0 H ASN A 18 15.941 -2.111 -5.846 1.00 25.00 H new ATOM 0 HA ASN A 18 17.182 0.442 -5.598 1.00 25.00 H new ATOM 0 HB2 ASN A 18 15.567 -0.616 -7.429 1.00 25.00 H new ATOM 0 HB3 ASN A 18 14.299 0.038 -6.411 1.00 25.00 H new ATOM 0 HD21 ASN A 18 16.827 2.565 -8.475 1.00 25.00 H new ATOM 0 HD22 ASN A 18 17.364 0.952 -7.995 1.00 25.00 H new ATOM 268 N TYR A 19 14.999 -0.256 -3.338 1.00 25.00 N ATOM 269 CA TYR A 19 14.461 0.245 -2.075 1.00 25.00 C ATOM 270 C TYR A 19 15.581 0.410 -1.063 1.00 25.00 C ATOM 271 O TYR A 19 15.448 1.152 -0.100 1.00 25.00 O ATOM 272 CB TYR A 19 13.407 -0.690 -1.498 1.00 25.00 C ATOM 273 CG TYR A 19 12.175 -0.787 -2.356 1.00 25.00 C ATOM 274 CD1 TYR A 19 12.092 -1.740 -3.365 1.00 25.00 C ATOM 275 CD2 TYR A 19 11.086 0.073 -2.161 1.00 25.00 C ATOM 276 CE1 TYR A 19 10.942 -1.873 -4.157 1.00 25.00 C ATOM 277 CE2 TYR A 19 9.921 -0.032 -2.992 1.00 25.00 C ATOM 278 CZ TYR A 19 9.857 -1.016 -3.975 1.00 25.00 C ATOM 279 OH TYR A 19 8.742 -1.135 -4.755 1.00 25.00 O ATOM 0 H TYR A 19 14.895 -1.261 -3.475 1.00 25.00 H new ATOM 0 HA TYR A 19 13.992 1.207 -2.281 1.00 25.00 H new ATOM 0 HB2 TYR A 19 13.838 -1.684 -1.377 1.00 25.00 H new ATOM 0 HB3 TYR A 19 13.125 -0.342 -0.504 1.00 25.00 H new ATOM 0 HD1 TYR A 19 12.933 -2.394 -3.543 1.00 25.00 H new ATOM 0 HD2 TYR A 19 11.124 0.819 -1.381 1.00 25.00 H new ATOM 0 HE1 TYR A 19 10.897 -2.644 -4.912 1.00 25.00 H new ATOM 0 HE2 TYR A 19 9.095 0.651 -2.855 1.00 25.00 H new ATOM 0 HH TYR A 19 8.084 -0.458 -4.491 1.00 25.00 H new ATOM 289 N CYS A 20 16.717 -0.229 -1.341 1.00 25.00 N ATOM 290 CA CYS A 20 17.941 -0.036 -0.554 1.00 25.00 C ATOM 291 C CYS A 20 18.712 1.158 -1.109 1.00 25.00 C ATOM 292 O CYS A 20 19.640 1.663 -0.485 1.00 25.00 O ATOM 293 CB CYS A 20 18.824 -1.293 -0.592 1.00 25.00 C ATOM 294 SG CYS A 20 18.325 -2.533 0.637 1.00 25.00 S ATOM 0 H CYS A 20 16.818 -0.890 -2.111 1.00 25.00 H new ATOM 0 HA CYS A 20 17.665 0.151 0.484 1.00 25.00 H new ATOM 0 HB2 CYS A 20 18.779 -1.735 -1.588 1.00 25.00 H new ATOM 0 HB3 CYS A 20 19.862 -1.009 -0.416 1.00 25.00 H new ATOM 299 N ASN A 21 18.299 1.609 -2.313 1.00 25.00 N ATOM 300 CA ASN A 21 18.890 2.759 -3.032 1.00 25.00 C ATOM 301 C ASN A 21 20.415 2.689 -3.158 1.00 25.00 C ATOM 302 O ASN A 21 21.218 3.382 -2.556 1.00 25.00 O ATOM 303 CB ASN A 21 18.430 4.080 -2.388 1.00 25.00 C ATOM 304 CG ASN A 21 18.928 5.217 -3.220 1.00 25.00 C ATOM 305 OD1 ASN A 21 18.939 5.245 -4.427 1.00 25.00 O ATOM 306 ND2 ASN A 21 19.366 6.249 -2.519 1.00 25.00 N ATOM 307 OXT ASN A 21 20.810 1.801 -4.003 1.00 25.00 O ATOM 0 H ASN A 21 17.530 1.175 -2.823 1.00 25.00 H new ATOM 0 HA ASN A 21 18.519 2.716 -4.056 1.00 25.00 H new ATOM 0 HB2 ASN A 21 17.342 4.109 -2.321 1.00 25.00 H new ATOM 0 HB3 ASN A 21 18.815 4.159 -1.371 1.00 25.00 H new ATOM 0 HD21 ASN A 21 19.717 7.078 -2.998 1.00 25.00 H new ATOM 0 HD22 ASN A 21 19.353 6.216 -1.500 1.00 25.00 H new ATOM 316 N PHE B 31 19.139 -14.619 -1.255 1.00 25.00 N ATOM 317 CA PHE B 31 17.851 -14.087 -1.723 1.00 25.00 C ATOM 318 C PHE B 31 17.298 -14.847 -2.916 1.00 25.00 C ATOM 319 O PHE B 31 17.985 -15.313 -3.774 1.00 25.00 O ATOM 320 CB PHE B 31 18.047 -12.610 -2.081 1.00 25.00 C ATOM 321 CG PHE B 31 16.735 -11.855 -2.210 1.00 25.00 C ATOM 322 CD1 PHE B 31 16.036 -11.879 -3.423 1.00 25.00 C ATOM 323 CD2 PHE B 31 16.211 -11.149 -1.118 1.00 25.00 C ATOM 324 CE1 PHE B 31 14.809 -11.215 -3.573 1.00 25.00 C ATOM 325 CE2 PHE B 31 14.978 -10.487 -1.272 1.00 25.00 C ATOM 326 CZ PHE B 31 14.307 -10.523 -2.492 1.00 25.00 C ATOM 0 HA PHE B 31 17.120 -14.203 -0.923 1.00 25.00 H new ATOM 0 HB2 PHE B 31 18.661 -12.134 -1.316 1.00 25.00 H new ATOM 0 HB3 PHE B 31 18.596 -12.538 -3.020 1.00 25.00 H new ATOM 0 HD1 PHE B 31 16.450 -12.420 -4.261 1.00 25.00 H new ATOM 0 HD2 PHE B 31 16.742 -11.114 -0.178 1.00 25.00 H new ATOM 0 HE1 PHE B 31 14.273 -11.245 -4.510 1.00 25.00 H new ATOM 0 HE2 PHE B 31 14.550 -9.948 -0.439 1.00 25.00 H new ATOM 0 HZ PHE B 31 13.370 -9.996 -2.593 1.00 25.00 H new ATOM 337 N VAL B 32 15.962 -14.951 -2.970 1.00 25.00 N ATOM 338 CA VAL B 32 15.285 -15.655 -4.067 1.00 25.00 C ATOM 339 C VAL B 32 13.993 -14.888 -4.321 1.00 25.00 C ATOM 340 O VAL B 32 13.429 -14.285 -3.386 1.00 25.00 O ATOM 341 CB VAL B 32 15.063 -17.172 -3.704 1.00 25.00 C ATOM 342 CG1 VAL B 32 14.205 -17.333 -2.468 1.00 25.00 C ATOM 343 CG2 VAL B 32 14.483 -17.953 -4.865 1.00 25.00 C ATOM 0 H VAL B 32 15.332 -14.558 -2.270 1.00 25.00 H new ATOM 0 HA VAL B 32 15.880 -15.677 -4.980 1.00 25.00 H new ATOM 0 HB VAL B 32 16.047 -17.587 -3.485 1.00 25.00 H new ATOM 0 HG11 VAL B 32 14.075 -18.393 -2.251 1.00 25.00 H new ATOM 0 HG12 VAL B 32 14.690 -16.846 -1.622 1.00 25.00 H new ATOM 0 HG13 VAL B 32 13.230 -16.876 -2.640 1.00 25.00 H new ATOM 0 HG21 VAL B 32 14.346 -18.994 -4.571 1.00 25.00 H new ATOM 0 HG22 VAL B 32 13.520 -17.526 -5.146 1.00 25.00 H new ATOM 0 HG23 VAL B 32 15.164 -17.902 -5.714 1.00 25.00 H new ATOM 353 N ASN B 33 13.560 -14.807 -5.567 1.00 25.00 N ATOM 354 CA ASN B 33 12.371 -14.021 -5.942 1.00 25.00 C ATOM 355 C ASN B 33 11.059 -14.741 -5.561 1.00 25.00 C ATOM 356 O ASN B 33 10.569 -15.628 -6.244 1.00 25.00 O ATOM 357 CB ASN B 33 12.396 -13.674 -7.460 1.00 25.00 C ATOM 358 CG ASN B 33 12.480 -14.911 -8.349 1.00 25.00 C ATOM 359 OD1 ASN B 33 13.404 -15.705 -8.245 1.00 25.00 O ATOM 360 ND2 ASN B 33 11.517 -15.069 -9.222 1.00 25.00 N ATOM 0 H ASN B 33 14.011 -15.277 -6.352 1.00 25.00 H new ATOM 0 HA ASN B 33 12.403 -13.091 -5.375 1.00 25.00 H new ATOM 0 HB2 ASN B 33 11.498 -13.110 -7.714 1.00 25.00 H new ATOM 0 HB3 ASN B 33 13.248 -13.026 -7.666 1.00 25.00 H new ATOM 0 HD21 ASN B 33 11.521 -15.876 -9.845 1.00 25.00 H new ATOM 0 HD22 ASN B 33 10.763 -14.385 -9.279 1.00 25.00 H new ATOM 367 N GLN B 34 10.508 -14.314 -4.435 1.00 25.00 N ATOM 368 CA GLN B 34 9.283 -14.903 -3.879 1.00 25.00 C ATOM 369 C GLN B 34 8.350 -13.770 -3.467 1.00 25.00 C ATOM 370 O GLN B 34 8.752 -12.611 -3.495 1.00 25.00 O ATOM 371 CB GLN B 34 9.648 -15.741 -2.630 1.00 25.00 C ATOM 372 CG GLN B 34 10.248 -14.917 -1.469 1.00 25.00 C ATOM 373 CD GLN B 34 10.724 -15.761 -0.313 1.00 25.00 C ATOM 374 OE1 GLN B 34 9.958 -16.470 0.316 1.00 25.00 O ATOM 375 NE2 GLN B 34 12.001 -15.680 -0.027 1.00 25.00 N ATOM 0 H GLN B 34 10.891 -13.551 -3.876 1.00 25.00 H new ATOM 0 HA GLN B 34 8.798 -15.541 -4.618 1.00 25.00 H new ATOM 0 HB2 GLN B 34 8.753 -16.251 -2.274 1.00 25.00 H new ATOM 0 HB3 GLN B 34 10.361 -16.513 -2.920 1.00 25.00 H new ATOM 0 HG2 GLN B 34 11.084 -14.328 -1.846 1.00 25.00 H new ATOM 0 HG3 GLN B 34 9.498 -14.212 -1.109 1.00 25.00 H new ATOM 0 HE21 GLN B 34 12.610 -15.075 -0.578 1.00 25.00 H new ATOM 0 HE22 GLN B 34 12.386 -16.222 0.746 1.00 25.00 H new ATOM 384 N HIS B 35 7.150 -14.108 -3.021 1.00 25.00 N ATOM 385 CA HIS B 35 6.275 -13.121 -2.406 1.00 25.00 C ATOM 386 C HIS B 35 6.768 -12.892 -0.992 1.00 25.00 C ATOM 387 O HIS B 35 6.642 -13.776 -0.149 1.00 25.00 O ATOM 388 CB HIS B 35 4.821 -13.595 -2.321 1.00 25.00 C ATOM 389 CG HIS B 35 4.114 -13.624 -3.635 1.00 25.00 C ATOM 390 ND1 HIS B 35 3.928 -12.502 -4.415 1.00 25.00 N ATOM 391 CD2 HIS B 35 3.533 -14.641 -4.336 1.00 25.00 C ATOM 392 CE1 HIS B 35 3.269 -12.847 -5.506 1.00 25.00 C ATOM 393 NE2 HIS B 35 3.030 -14.130 -5.484 1.00 25.00 N ATOM 0 H HIS B 35 6.762 -15.050 -3.072 1.00 25.00 H new ATOM 0 HA HIS B 35 6.299 -12.219 -3.017 1.00 25.00 H new ATOM 0 HB2 HIS B 35 4.800 -14.595 -1.887 1.00 25.00 H new ATOM 0 HB3 HIS B 35 4.276 -12.941 -1.641 1.00 25.00 H new ATOM 0 HD1 HIS B 35 4.247 -11.560 -4.187 1.00 25.00 H new ATOM 0 HD2 HIS B 35 3.483 -15.675 -4.028 1.00 25.00 H new ATOM 0 HE1 HIS B 35 2.973 -12.172 -6.295 1.00 25.00 H new ATOM 402 N LEU B 36 7.300 -11.717 -0.720 1.00 25.00 N ATOM 403 CA LEU B 36 7.757 -11.392 0.623 1.00 25.00 C ATOM 404 C LEU B 36 6.631 -10.588 1.280 1.00 25.00 C ATOM 405 O LEU B 36 6.209 -9.594 0.730 1.00 25.00 O ATOM 406 CB LEU B 36 9.020 -10.555 0.529 1.00 25.00 C ATOM 407 CG LEU B 36 10.317 -11.327 0.219 1.00 25.00 C ATOM 408 CD1 LEU B 36 11.384 -10.349 -0.196 1.00 25.00 C ATOM 409 CD2 LEU B 36 10.809 -12.147 1.435 1.00 25.00 C ATOM 0 H LEU B 36 7.428 -10.972 -1.405 1.00 25.00 H new ATOM 0 HA LEU B 36 7.984 -12.285 1.205 1.00 25.00 H new ATOM 0 HB2 LEU B 36 8.876 -9.800 -0.244 1.00 25.00 H new ATOM 0 HB3 LEU B 36 9.152 -10.025 1.472 1.00 25.00 H new ATOM 0 HG LEU B 36 10.107 -12.030 -0.587 1.00 25.00 H new ATOM 0 HD11 LEU B 36 12.305 -10.888 -0.417 1.00 25.00 H new ATOM 0 HD12 LEU B 36 11.057 -9.809 -1.085 1.00 25.00 H new ATOM 0 HD13 LEU B 36 11.563 -9.641 0.613 1.00 25.00 H new ATOM 0 HD21 LEU B 36 11.725 -12.675 1.171 1.00 25.00 H new ATOM 0 HD22 LEU B 36 11.005 -11.476 2.271 1.00 25.00 H new ATOM 0 HD23 LEU B 36 10.044 -12.869 1.721 1.00 25.00 H new ATOM 421 N CYS B 37 6.162 -11.042 2.434 1.00 25.00 N ATOM 422 CA CYS B 37 5.076 -10.377 3.139 1.00 25.00 C ATOM 423 C CYS B 37 5.366 -10.280 4.623 1.00 25.00 C ATOM 424 O CYS B 37 6.142 -11.056 5.155 1.00 25.00 O ATOM 425 CB CYS B 37 3.764 -11.133 2.927 1.00 25.00 C ATOM 426 SG CYS B 37 3.215 -11.168 1.183 1.00 25.00 S ATOM 0 H CYS B 37 6.520 -11.874 2.904 1.00 25.00 H new ATOM 0 HA CYS B 37 4.986 -9.369 2.734 1.00 25.00 H new ATOM 0 HB2 CYS B 37 3.882 -12.156 3.283 1.00 25.00 H new ATOM 0 HB3 CYS B 37 2.986 -10.672 3.535 1.00 25.00 H new ATOM 431 N GLY B 38 4.671 -9.367 5.288 1.00 25.00 N ATOM 432 CA GLY B 38 4.778 -9.232 6.735 1.00 25.00 C ATOM 433 C GLY B 38 6.208 -9.002 7.213 1.00 25.00 C ATOM 434 O GLY B 38 6.993 -8.325 6.536 1.00 25.00 O ATOM 0 H GLY B 38 4.027 -8.709 4.849 1.00 25.00 H new ATOM 0 HA2 GLY B 38 4.154 -8.401 7.063 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.384 -10.132 7.207 1.00 25.00 H new ATOM 438 N SER B 39 6.548 -9.578 8.363 1.00 25.00 N ATOM 439 CA SER B 39 7.887 -9.420 8.958 1.00 25.00 C ATOM 440 C SER B 39 8.981 -9.928 8.040 1.00 25.00 C ATOM 441 O SER B 39 10.085 -9.389 8.041 1.00 25.00 O ATOM 442 CB SER B 39 7.931 -10.189 10.295 1.00 25.00 C ATOM 443 OG SER B 39 6.813 -11.066 10.361 1.00 25.00 O ATOM 0 H SER B 39 5.916 -10.163 8.910 1.00 25.00 H new ATOM 0 HA SER B 39 8.066 -8.357 9.119 1.00 25.00 H new ATOM 0 HB2 SER B 39 8.859 -10.755 10.373 1.00 25.00 H new ATOM 0 HB3 SER B 39 7.912 -9.491 11.132 1.00 25.00 H new ATOM 0 HG SER B 39 6.048 -10.592 10.748 1.00 25.00 H new ATOM 449 N HIS B 40 8.702 -10.957 7.254 1.00 25.00 N ATOM 450 CA HIS B 40 9.711 -11.512 6.353 1.00 25.00 C ATOM 451 C HIS B 40 10.158 -10.473 5.352 1.00 25.00 C ATOM 452 O HIS B 40 11.291 -10.482 4.945 1.00 25.00 O ATOM 453 CB HIS B 40 9.156 -12.725 5.575 1.00 25.00 C ATOM 454 CG HIS B 40 9.228 -14.027 6.309 1.00 25.00 C ATOM 455 ND1 HIS B 40 9.217 -15.264 5.655 1.00 25.00 N ATOM 456 CD2 HIS B 40 9.306 -14.331 7.637 1.00 25.00 C ATOM 457 CE1 HIS B 40 9.256 -16.225 6.564 1.00 25.00 C ATOM 458 NE2 HIS B 40 9.319 -15.691 7.759 1.00 25.00 N ATOM 0 H HIS B 40 7.796 -11.424 7.218 1.00 25.00 H new ATOM 0 HA HIS B 40 10.554 -11.827 6.968 1.00 25.00 H new ATOM 0 HB2 HIS B 40 8.116 -12.527 5.315 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.706 -12.821 4.639 1.00 25.00 H new ATOM 0 HD2 HIS B 40 9.350 -13.620 8.449 1.00 25.00 H new ATOM 0 HE1 HIS B 40 9.239 -17.284 6.354 1.00 25.00 H new ATOM 0 HE2 HIS B 40 9.370 -16.207 8.637 1.00 25.00 H new ATOM 467 N LEU B 41 9.259 -9.590 4.949 1.00 25.00 N ATOM 468 CA LEU B 41 9.572 -8.619 3.902 1.00 25.00 C ATOM 469 C LEU B 41 10.618 -7.657 4.420 1.00 25.00 C ATOM 470 O LEU B 41 11.698 -7.554 3.876 1.00 25.00 O ATOM 471 CB LEU B 41 8.313 -7.872 3.425 1.00 25.00 C ATOM 472 CG LEU B 41 8.360 -7.041 2.115 1.00 25.00 C ATOM 473 CD1 LEU B 41 6.979 -6.523 1.856 1.00 25.00 C ATOM 474 CD2 LEU B 41 9.332 -5.838 2.149 1.00 25.00 C ATOM 0 H LEU B 41 8.313 -9.522 5.324 1.00 25.00 H new ATOM 0 HA LEU B 41 9.966 -9.148 3.035 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.519 -8.611 3.313 1.00 25.00 H new ATOM 0 HB3 LEU B 41 8.011 -7.198 4.227 1.00 25.00 H new ATOM 0 HG LEU B 41 8.726 -7.705 1.332 1.00 25.00 H new ATOM 0 HD11 LEU B 41 6.978 -5.933 0.940 1.00 25.00 H new ATOM 0 HD12 LEU B 41 6.290 -7.361 1.749 1.00 25.00 H new ATOM 0 HD13 LEU B 41 6.663 -5.898 2.691 1.00 25.00 H new ATOM 0 HD21 LEU B 41 9.299 -5.316 1.193 1.00 25.00 H new ATOM 0 HD22 LEU B 41 9.037 -5.155 2.946 1.00 25.00 H new ATOM 0 HD23 LEU B 41 10.346 -6.194 2.333 1.00 25.00 H new ATOM 486 N VAL B 42 10.294 -6.960 5.489 1.00 25.00 N ATOM 487 CA VAL B 42 11.187 -5.923 5.976 1.00 25.00 C ATOM 488 C VAL B 42 12.494 -6.543 6.518 1.00 25.00 C ATOM 489 O VAL B 42 13.561 -5.962 6.383 1.00 25.00 O ATOM 490 CB VAL B 42 10.499 -5.005 7.034 1.00 25.00 C ATOM 491 CG1 VAL B 42 9.231 -4.361 6.470 1.00 25.00 C ATOM 492 CG2 VAL B 42 10.128 -5.786 8.305 1.00 25.00 C ATOM 0 H VAL B 42 9.438 -7.086 6.030 1.00 25.00 H new ATOM 0 HA VAL B 42 11.442 -5.282 5.132 1.00 25.00 H new ATOM 0 HB VAL B 42 11.222 -4.229 7.286 1.00 25.00 H new ATOM 0 HG11 VAL B 42 8.775 -3.728 7.231 1.00 25.00 H new ATOM 0 HG12 VAL B 42 9.486 -3.756 5.600 1.00 25.00 H new ATOM 0 HG13 VAL B 42 8.527 -5.140 6.177 1.00 25.00 H new ATOM 0 HG21 VAL B 42 9.651 -5.114 9.019 1.00 25.00 H new ATOM 0 HG22 VAL B 42 9.440 -6.591 8.049 1.00 25.00 H new ATOM 0 HG23 VAL B 42 11.030 -6.207 8.750 1.00 25.00 H new ATOM 502 N GLU B 43 12.414 -7.737 7.062 1.00 25.00 N ATOM 503 CA GLU B 43 13.615 -8.401 7.573 1.00 25.00 C ATOM 504 C GLU B 43 14.549 -8.885 6.452 1.00 25.00 C ATOM 505 O GLU B 43 15.763 -8.773 6.589 1.00 25.00 O ATOM 506 CB GLU B 43 13.240 -9.533 8.507 1.00 25.00 C ATOM 507 CG GLU B 43 14.354 -9.975 9.435 1.00 25.00 C ATOM 508 CD GLU B 43 13.831 -10.639 10.680 1.00 25.00 C ATOM 509 OE1 GLU B 43 12.728 -11.148 10.776 1.00 25.00 O ATOM 510 OE2 GLU B 43 14.675 -10.608 11.663 1.00 25.00 O ATOM 0 H GLU B 43 11.550 -8.269 7.166 1.00 25.00 H new ATOM 0 HA GLU B 43 14.177 -7.657 8.137 1.00 25.00 H new ATOM 0 HB2 GLU B 43 12.385 -9.224 9.108 1.00 25.00 H new ATOM 0 HB3 GLU B 43 12.919 -10.388 7.912 1.00 25.00 H new ATOM 0 HG2 GLU B 43 15.011 -10.665 8.907 1.00 25.00 H new ATOM 0 HG3 GLU B 43 14.957 -9.110 9.713 1.00 25.00 H new ATOM 518 N ALA B 44 13.988 -9.342 5.332 1.00 25.00 N ATOM 519 CA ALA B 44 14.804 -9.688 4.173 1.00 25.00 C ATOM 520 C ALA B 44 15.451 -8.443 3.599 1.00 25.00 C ATOM 521 O ALA B 44 16.607 -8.461 3.207 1.00 25.00 O ATOM 522 CB ALA B 44 13.981 -10.387 3.113 1.00 25.00 C ATOM 0 H ALA B 44 12.985 -9.479 5.205 1.00 25.00 H new ATOM 0 HA ALA B 44 15.584 -10.375 4.501 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.616 -10.632 2.262 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.558 -11.303 3.526 1.00 25.00 H new ATOM 0 HB3 ALA B 44 13.175 -9.730 2.786 1.00 25.00 H new ATOM 528 N LEU B 45 14.669 -7.370 3.554 1.00 25.00 N ATOM 529 CA LEU B 45 15.152 -6.108 3.017 1.00 25.00 C ATOM 530 C LEU B 45 16.279 -5.605 3.897 1.00 25.00 C ATOM 531 O LEU B 45 17.312 -5.211 3.396 1.00 25.00 O ATOM 532 CB LEU B 45 13.981 -5.110 2.941 1.00 25.00 C ATOM 533 CG LEU B 45 13.994 -4.083 1.790 1.00 25.00 C ATOM 534 CD1 LEU B 45 12.617 -3.459 1.654 1.00 25.00 C ATOM 535 CD2 LEU B 45 15.006 -2.990 1.992 1.00 25.00 C ATOM 0 H LEU B 45 13.703 -7.351 3.882 1.00 25.00 H new ATOM 0 HA LEU B 45 15.543 -6.233 2.007 1.00 25.00 H new ATOM 0 HB2 LEU B 45 13.056 -5.682 2.871 1.00 25.00 H new ATOM 0 HB3 LEU B 45 13.946 -4.561 3.882 1.00 25.00 H new ATOM 0 HG LEU B 45 14.271 -4.624 0.885 1.00 25.00 H new ATOM 0 HD11 LEU B 45 12.625 -2.733 0.841 1.00 25.00 H new ATOM 0 HD12 LEU B 45 11.885 -4.237 1.439 1.00 25.00 H new ATOM 0 HD13 LEU B 45 12.351 -2.958 2.585 1.00 25.00 H new ATOM 0 HD21 LEU B 45 14.968 -2.299 1.150 1.00 25.00 H new ATOM 0 HD22 LEU B 45 14.782 -2.452 2.913 1.00 25.00 H new ATOM 0 HD23 LEU B 45 16.003 -3.425 2.059 1.00 25.00 H new ATOM 547 N TYR B 46 16.127 -5.705 5.215 1.00 25.00 N ATOM 548 CA TYR B 46 17.193 -5.337 6.162 1.00 25.00 C ATOM 549 C TYR B 46 18.463 -6.179 5.949 1.00 25.00 C ATOM 550 O TYR B 46 19.570 -5.658 5.940 1.00 25.00 O ATOM 551 CB TYR B 46 16.698 -5.567 7.592 1.00 25.00 C ATOM 552 CG TYR B 46 17.815 -5.640 8.617 1.00 25.00 C ATOM 553 CD1 TYR B 46 18.371 -4.480 9.148 1.00 25.00 C ATOM 554 CD2 TYR B 46 18.313 -6.906 9.046 1.00 25.00 C ATOM 555 CE1 TYR B 46 19.411 -4.539 10.111 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.362 -6.968 9.992 1.00 25.00 C ATOM 557 CZ TYR B 46 19.889 -5.795 10.529 1.00 25.00 C ATOM 558 OH TYR B 46 20.885 -5.834 11.476 1.00 25.00 O ATOM 0 H TYR B 46 15.272 -6.039 5.660 1.00 25.00 H new ATOM 0 HA TYR B 46 17.439 -4.289 5.993 1.00 25.00 H new ATOM 0 HB2 TYR B 46 16.017 -4.761 7.866 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.125 -6.494 7.625 1.00 25.00 H new ATOM 0 HD1 TYR B 46 18.004 -3.518 8.821 1.00 25.00 H new ATOM 0 HD2 TYR B 46 17.889 -7.816 8.649 1.00 25.00 H new ATOM 0 HE1 TYR B 46 19.831 -3.631 10.518 1.00 25.00 H new ATOM 0 HE2 TYR B 46 19.755 -7.926 10.299 1.00 25.00 H new ATOM 0 HH TYR B 46 21.116 -6.767 11.670 1.00 25.00 H new ATOM 568 N LEU B 47 18.301 -7.497 5.805 1.00 25.00 N ATOM 569 CA LEU B 47 19.439 -8.411 5.662 1.00 25.00 C ATOM 570 C LEU B 47 20.253 -8.111 4.411 1.00 25.00 C ATOM 571 O LEU B 47 21.480 -8.122 4.457 1.00 25.00 O ATOM 572 CB LEU B 47 18.941 -9.858 5.600 1.00 25.00 C ATOM 573 CG LEU B 47 18.588 -10.499 6.956 1.00 25.00 C ATOM 574 CD1 LEU B 47 17.747 -11.761 6.715 1.00 25.00 C ATOM 575 CD2 LEU B 47 19.857 -10.855 7.746 1.00 25.00 C ATOM 0 H LEU B 47 17.391 -7.957 5.784 1.00 25.00 H new ATOM 0 HA LEU B 47 20.082 -8.270 6.531 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.058 -9.893 4.961 1.00 25.00 H new ATOM 0 HB3 LEU B 47 19.707 -10.467 5.119 1.00 25.00 H new ATOM 0 HG LEU B 47 18.017 -9.781 7.545 1.00 25.00 H new ATOM 0 HD11 LEU B 47 17.495 -12.218 7.672 1.00 25.00 H new ATOM 0 HD12 LEU B 47 16.831 -11.493 6.188 1.00 25.00 H new ATOM 0 HD13 LEU B 47 18.317 -12.469 6.114 1.00 25.00 H new ATOM 0 HD21 LEU B 47 19.578 -11.306 8.699 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.457 -11.561 7.172 1.00 25.00 H new ATOM 0 HD23 LEU B 47 20.438 -9.951 7.929 1.00 25.00 H new ATOM 587 N VAL B 48 19.571 -7.823 3.307 1.00 25.00 N ATOM 588 CA VAL B 48 20.290 -7.536 2.062 1.00 25.00 C ATOM 589 C VAL B 48 20.842 -6.101 2.054 1.00 25.00 C ATOM 590 O VAL B 48 21.900 -5.842 1.489 1.00 25.00 O ATOM 591 CB VAL B 48 19.376 -7.785 0.805 1.00 25.00 C ATOM 592 CG1 VAL B 48 18.241 -6.794 0.701 1.00 25.00 C ATOM 593 CG2 VAL B 48 20.207 -7.736 -0.503 1.00 25.00 C ATOM 0 H VAL B 48 18.554 -7.781 3.243 1.00 25.00 H new ATOM 0 HA VAL B 48 21.134 -8.223 2.008 1.00 25.00 H new ATOM 0 HB VAL B 48 18.947 -8.778 0.939 1.00 25.00 H new ATOM 0 HG11 VAL B 48 17.645 -7.015 -0.184 1.00 25.00 H new ATOM 0 HG12 VAL B 48 17.613 -6.866 1.589 1.00 25.00 H new ATOM 0 HG13 VAL B 48 18.645 -5.785 0.624 1.00 25.00 H new ATOM 0 HG21 VAL B 48 19.552 -7.911 -1.357 1.00 25.00 H new ATOM 0 HG22 VAL B 48 20.676 -6.757 -0.600 1.00 25.00 H new ATOM 0 HG23 VAL B 48 20.978 -8.506 -0.473 1.00 25.00 H new ATOM 603 N CYS B 49 20.162 -5.172 2.725 1.00 25.00 N ATOM 604 CA CYS B 49 20.612 -3.778 2.769 1.00 25.00 C ATOM 605 C CYS B 49 21.891 -3.621 3.575 1.00 25.00 C ATOM 606 O CYS B 49 22.726 -2.761 3.272 1.00 25.00 O ATOM 607 CB CYS B 49 19.551 -2.915 3.434 1.00 25.00 C ATOM 608 SG CYS B 49 18.802 -1.624 2.405 1.00 25.00 S ATOM 0 H CYS B 49 19.303 -5.356 3.243 1.00 25.00 H new ATOM 0 HA CYS B 49 20.791 -3.470 1.739 1.00 25.00 H new ATOM 0 HB2 CYS B 49 18.756 -3.568 3.795 1.00 25.00 H new ATOM 0 HB3 CYS B 49 19.996 -2.440 4.309 1.00 25.00 H new ATOM 613 N GLY B 50 21.988 -4.400 4.652 1.00 25.00 N ATOM 614 CA GLY B 50 23.113 -4.265 5.551 1.00 25.00 C ATOM 615 C GLY B 50 23.108 -2.910 6.204 1.00 25.00 C ATOM 616 O GLY B 50 24.154 -2.304 6.437 1.00 25.00 O ATOM 0 H GLY B 50 21.310 -5.116 4.913 1.00 25.00 H new ATOM 0 HA2 GLY B 50 23.071 -5.043 6.314 1.00 25.00 H new ATOM 0 HA3 GLY B 50 24.044 -4.407 5.002 1.00 25.00 H new ATOM 620 N GLU B 51 21.923 -2.383 6.446 1.00 25.00 N ATOM 621 CA GLU B 51 21.761 -1.025 6.966 1.00 25.00 C ATOM 622 C GLU B 51 20.929 -1.033 8.233 1.00 25.00 C ATOM 623 O GLU B 51 20.037 -1.844 8.386 1.00 25.00 O ATOM 624 CB GLU B 51 21.100 -0.151 5.876 1.00 25.00 C ATOM 625 CG GLU B 51 21.819 1.190 5.596 1.00 25.00 C ATOM 626 CD GLU B 51 21.659 2.177 6.717 1.00 25.00 C ATOM 627 OE1 GLU B 51 20.719 2.177 7.479 1.00 25.00 O ATOM 628 OE2 GLU B 51 22.629 3.007 6.816 1.00 25.00 O ATOM 0 H GLU B 51 21.044 -2.876 6.291 1.00 25.00 H new ATOM 0 HA GLU B 51 22.737 -0.610 7.219 1.00 25.00 H new ATOM 0 HB2 GLU B 51 21.054 -0.723 4.949 1.00 25.00 H new ATOM 0 HB3 GLU B 51 20.072 0.059 6.172 1.00 25.00 H new ATOM 0 HG2 GLU B 51 22.880 1.002 5.432 1.00 25.00 H new ATOM 0 HG3 GLU B 51 21.426 1.624 4.676 1.00 25.00 H new ATOM 636 N GLN B 52 21.262 -0.114 9.145 1.00 25.00 N ATOM 637 CA GLN B 52 20.611 -0.003 10.460 1.00 25.00 C ATOM 638 C GLN B 52 19.201 0.622 10.418 1.00 25.00 C ATOM 639 O GLN B 52 18.834 1.432 11.274 1.00 25.00 O ATOM 640 CB GLN B 52 21.509 0.841 11.378 1.00 25.00 C ATOM 641 CG GLN B 52 21.835 2.243 10.805 1.00 25.00 C ATOM 642 CD GLN B 52 22.671 3.055 11.730 1.00 25.00 C ATOM 643 OE1 GLN B 52 23.748 2.630 12.144 1.00 25.00 O ATOM 644 NE2 GLN B 52 22.218 4.250 12.047 1.00 25.00 N ATOM 0 H GLN B 52 21.995 0.579 8.993 1.00 25.00 H new ATOM 0 HA GLN B 52 20.481 -1.019 10.834 1.00 25.00 H new ATOM 0 HB2 GLN B 52 21.019 0.957 12.345 1.00 25.00 H new ATOM 0 HB3 GLN B 52 22.441 0.304 11.555 1.00 25.00 H new ATOM 0 HG2 GLN B 52 22.355 2.131 9.853 1.00 25.00 H new ATOM 0 HG3 GLN B 52 20.905 2.774 10.600 1.00 25.00 H new ATOM 0 HE21 GLN B 52 21.319 4.568 11.684 1.00 25.00 H new ATOM 0 HE22 GLN B 52 22.766 4.858 12.656 1.00 25.00 H new ATOM 653 N GLY B 53 18.440 0.237 9.413 1.00 25.00 N ATOM 654 CA GLY B 53 17.093 0.727 9.243 1.00 25.00 C ATOM 655 C GLY B 53 16.005 -0.223 9.734 1.00 25.00 C ATOM 656 O GLY B 53 16.305 -1.338 10.162 1.00 25.00 O ATOM 0 H GLY B 53 18.740 -0.422 8.695 1.00 25.00 H new ATOM 0 HA2 GLY B 53 16.996 1.675 9.773 1.00 25.00 H new ATOM 0 HA3 GLY B 53 16.926 0.934 8.186 1.00 25.00 H new ATOM 660 N PHE B 54 14.771 0.251 9.666 1.00 25.00 N ATOM 661 CA PHE B 54 13.585 -0.458 10.189 1.00 25.00 C ATOM 662 C PHE B 54 13.586 -0.658 11.726 1.00 25.00 C ATOM 663 O PHE B 54 14.521 -1.203 12.315 1.00 25.00 O ATOM 664 CB PHE B 54 13.337 -1.811 9.486 1.00 25.00 C ATOM 665 CG PHE B 54 13.203 -1.691 7.972 1.00 25.00 C ATOM 666 CD1 PHE B 54 12.029 -1.185 7.398 1.00 25.00 C ATOM 667 CD2 PHE B 54 14.249 -2.117 7.143 1.00 25.00 C ATOM 668 CE1 PHE B 54 11.903 -1.085 6.000 1.00 25.00 C ATOM 669 CE2 PHE B 54 14.132 -2.014 5.732 1.00 25.00 C ATOM 670 CZ PHE B 54 12.957 -1.488 5.165 1.00 25.00 C ATOM 0 H PHE B 54 14.548 1.152 9.242 1.00 25.00 H new ATOM 0 HA PHE B 54 12.760 0.215 9.955 1.00 25.00 H new ATOM 0 HB2 PHE B 54 14.159 -2.489 9.718 1.00 25.00 H new ATOM 0 HB3 PHE B 54 12.430 -2.261 9.889 1.00 25.00 H new ATOM 0 HD1 PHE B 54 11.215 -0.869 8.033 1.00 25.00 H new ATOM 0 HD2 PHE B 54 15.148 -2.526 7.579 1.00 25.00 H new ATOM 0 HE1 PHE B 54 10.992 -0.697 5.568 1.00 25.00 H new ATOM 0 HE2 PHE B 54 14.942 -2.338 5.096 1.00 25.00 H new ATOM 0 HZ PHE B 54 12.866 -1.395 4.093 1.00 25.00 H new