USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 321 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 :FLIP amide:sc= -0.0061 F(o=-0.59,f=-0.0061) USER MOD Single : A 8 THR OG1 : rot -157:sc= 0.336 USER MOD Single : A 9 SER OG : rot 180:sc= 0.055 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= -0.435 K(o=-0.43,f=-1.3) USER MOD Single : A 18 ASN : amide:sc= -0.187 K(o=-0.19,f=-0.83) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.37! C(o=-1.4!,f=-3.9!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -4.9! C(o=-6.5!,f=-4.9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00231 USER MOD Single : B 10 HIS : no HD1:sc= -0.0773 X(o=-0.077,f=-0.2) USER MOD Single : B 16 HIS :FLIP no HD1:sc= -2.2 F(o=-5.3!,f=-2.2) USER MOD Single : B 26 TYR OH : rot 180:sc= -2.13! USER MOD Single : B 27 THR OG1 : rot -67:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -0.572 3.782 6.341 1.00 0.00 N ATOM 11 CA ILE A 2 0.728 3.232 5.861 1.00 0.00 C ATOM 12 C ILE A 2 1.393 4.250 4.934 1.00 0.00 C ATOM 13 O ILE A 2 2.381 3.964 4.293 1.00 0.00 O ATOM 14 CB ILE A 2 0.521 1.883 5.127 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.290 2.087 3.613 1.00 0.00 C ATOM 16 CG2 ILE A 2 -0.673 1.133 5.721 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.134 2.581 3.347 1.00 0.00 C ATOM 0 HA ILE A 2 1.374 3.046 6.719 1.00 0.00 H new ATOM 0 HB ILE A 2 1.431 1.298 5.262 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.009 2.808 3.224 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.460 1.149 3.084 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.807 0.187 5.196 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.491 0.938 6.778 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.573 1.738 5.613 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.277 2.719 2.275 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.849 1.846 3.717 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.291 3.530 3.859 1.00 0.00 H new ATOM 29 N VAL A 3 0.856 5.432 4.845 1.00 0.00 N ATOM 30 CA VAL A 3 1.458 6.455 3.948 1.00 0.00 C ATOM 31 C VAL A 3 2.592 7.175 4.679 1.00 0.00 C ATOM 32 O VAL A 3 3.594 7.531 4.092 1.00 0.00 O ATOM 33 CB VAL A 3 0.380 7.455 3.536 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.939 8.406 2.478 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.812 6.688 2.957 1.00 0.00 C ATOM 0 H VAL A 3 0.026 5.735 5.355 1.00 0.00 H new ATOM 0 HA VAL A 3 1.863 5.974 3.058 1.00 0.00 H new ATOM 0 HB VAL A 3 0.062 8.033 4.404 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.168 9.119 2.186 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.794 8.944 2.888 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.254 7.834 1.605 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.588 7.393 2.659 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.489 6.116 2.088 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.209 6.009 3.711 1.00 0.00 H new ATOM 45 N GLU A 4 2.447 7.387 5.957 1.00 0.00 N ATOM 46 CA GLU A 4 3.523 8.076 6.721 1.00 0.00 C ATOM 47 C GLU A 4 4.591 7.058 7.133 1.00 0.00 C ATOM 48 O GLU A 4 5.588 7.400 7.735 1.00 0.00 O ATOM 49 CB GLU A 4 2.928 8.726 7.974 1.00 0.00 C ATOM 50 CG GLU A 4 3.758 9.955 8.352 1.00 0.00 C ATOM 51 CD GLU A 4 3.398 10.396 9.771 1.00 0.00 C ATOM 52 OE1 GLU A 4 2.955 9.557 10.538 1.00 0.00 O ATOM 53 OE2 GLU A 4 3.571 11.567 10.068 1.00 0.00 O ATOM 0 H GLU A 4 1.631 7.113 6.505 1.00 0.00 H new ATOM 0 HA GLU A 4 3.975 8.844 6.094 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.893 9.015 7.791 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.919 8.012 8.798 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.821 9.722 8.291 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.568 10.766 7.649 1.00 0.00 H new ATOM 60 N GLN A 5 4.389 5.805 6.815 1.00 0.00 N ATOM 61 CA GLN A 5 5.393 4.770 7.189 1.00 0.00 C ATOM 62 C GLN A 5 5.908 4.072 5.929 1.00 0.00 C ATOM 63 O GLN A 5 6.988 3.515 5.910 1.00 0.00 O ATOM 64 CB GLN A 5 4.740 3.735 8.108 1.00 0.00 C ATOM 65 CG GLN A 5 4.396 4.383 9.448 1.00 0.00 C ATOM 66 CD GLN A 5 3.808 3.328 10.387 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.347 2.141 10.433 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 2.848 3.586 11.085 1.00 0.00 N flip ATOM 0 H GLN A 5 3.572 5.456 6.313 1.00 0.00 H new ATOM 0 HA GLN A 5 6.226 5.247 7.706 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.838 3.338 7.642 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.415 2.894 8.262 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.289 4.823 9.891 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.681 5.193 9.300 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.426 4.514 11.049 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.464 2.875 11.707 1.00 0.00 H new ATOM 77 N CYS A 6 5.143 4.100 4.872 1.00 0.00 N ATOM 78 CA CYS A 6 5.586 3.439 3.610 1.00 0.00 C ATOM 79 C CYS A 6 6.209 4.480 2.687 1.00 0.00 C ATOM 80 O CYS A 6 7.404 4.492 2.471 1.00 0.00 O ATOM 81 CB CYS A 6 4.382 2.797 2.921 1.00 0.00 C ATOM 82 SG CYS A 6 3.648 1.565 4.024 1.00 0.00 S ATOM 0 H CYS A 6 4.230 4.552 4.827 1.00 0.00 H new ATOM 0 HA CYS A 6 6.323 2.669 3.839 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.645 3.559 2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.691 2.328 1.987 1.00 0.00 H new ATOM 87 N CYS A 7 5.414 5.357 2.142 1.00 0.00 N ATOM 88 CA CYS A 7 5.973 6.399 1.238 1.00 0.00 C ATOM 89 C CYS A 7 7.241 6.973 1.875 1.00 0.00 C ATOM 90 O CYS A 7 8.136 7.440 1.196 1.00 0.00 O ATOM 91 CB CYS A 7 4.942 7.513 1.044 1.00 0.00 C ATOM 92 SG CYS A 7 5.707 8.901 0.171 1.00 0.00 S ATOM 0 H CYS A 7 4.405 5.397 2.283 1.00 0.00 H new ATOM 0 HA CYS A 7 6.212 5.963 0.268 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.089 7.139 0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.562 7.843 2.011 1.00 0.00 H new ATOM 97 N THR A 8 7.330 6.932 3.176 1.00 0.00 N ATOM 98 CA THR A 8 8.541 7.462 3.861 1.00 0.00 C ATOM 99 C THR A 8 9.673 6.435 3.753 1.00 0.00 C ATOM 100 O THR A 8 10.801 6.771 3.456 1.00 0.00 O ATOM 101 CB THR A 8 8.222 7.710 5.337 1.00 0.00 C ATOM 102 OG1 THR A 8 7.346 6.694 5.806 1.00 0.00 O ATOM 103 CG2 THR A 8 7.551 9.074 5.498 1.00 0.00 C ATOM 0 H THR A 8 6.614 6.553 3.795 1.00 0.00 H new ATOM 0 HA THR A 8 8.847 8.397 3.392 1.00 0.00 H new ATOM 0 HB THR A 8 9.146 7.693 5.915 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.861 7.018 6.593 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.326 9.247 6.550 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.222 9.854 5.138 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.627 9.095 4.921 1.00 0.00 H new ATOM 111 N SER A 9 9.376 5.187 3.993 1.00 0.00 N ATOM 112 CA SER A 9 10.430 4.136 3.908 1.00 0.00 C ATOM 113 C SER A 9 9.860 2.901 3.195 1.00 0.00 C ATOM 114 O SER A 9 9.175 3.016 2.198 1.00 0.00 O ATOM 115 CB SER A 9 10.877 3.761 5.323 1.00 0.00 C ATOM 116 OG SER A 9 12.130 3.092 5.258 1.00 0.00 O ATOM 0 H SER A 9 8.447 4.849 4.245 1.00 0.00 H new ATOM 0 HA SER A 9 11.285 4.510 3.345 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.961 4.656 5.939 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.133 3.119 5.794 1.00 0.00 H new ATOM 0 HG SER A 9 12.420 2.852 6.163 1.00 0.00 H new ATOM 122 N ILE A 10 10.134 1.720 3.689 1.00 0.00 N ATOM 123 CA ILE A 10 9.596 0.498 3.026 1.00 0.00 C ATOM 124 C ILE A 10 8.683 -0.248 4.004 1.00 0.00 C ATOM 125 O ILE A 10 8.945 -0.308 5.189 1.00 0.00 O ATOM 126 CB ILE A 10 10.758 -0.410 2.607 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.449 0.188 1.380 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.226 -1.801 2.260 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.791 -0.513 1.154 1.00 0.00 C ATOM 0 H ILE A 10 10.704 1.552 4.518 1.00 0.00 H new ATOM 0 HA ILE A 10 9.025 0.781 2.142 1.00 0.00 H new ATOM 0 HB ILE A 10 11.470 -0.490 3.429 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.815 0.073 0.501 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.605 1.257 1.523 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.055 -2.444 1.963 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.730 -2.229 3.131 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.514 -1.724 1.438 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.282 -0.086 0.280 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.425 -0.375 2.030 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.623 -1.578 0.992 1.00 0.00 H new ATOM 141 N CYS A 11 7.609 -0.810 3.518 1.00 0.00 N ATOM 142 CA CYS A 11 6.679 -1.544 4.424 1.00 0.00 C ATOM 143 C CYS A 11 6.635 -3.022 4.039 1.00 0.00 C ATOM 144 O CYS A 11 7.392 -3.485 3.209 1.00 0.00 O ATOM 145 CB CYS A 11 5.271 -0.963 4.289 1.00 0.00 C ATOM 146 SG CYS A 11 5.231 0.720 4.950 1.00 0.00 S ATOM 0 H CYS A 11 7.336 -0.793 2.535 1.00 0.00 H new ATOM 0 HA CYS A 11 7.032 -1.441 5.450 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.969 -0.959 3.242 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.557 -1.590 4.824 1.00 0.00 H new ATOM 151 N SER A 12 5.739 -3.759 4.635 1.00 0.00 N ATOM 152 CA SER A 12 5.618 -5.207 4.311 1.00 0.00 C ATOM 153 C SER A 12 4.180 -5.492 3.874 1.00 0.00 C ATOM 154 O SER A 12 3.305 -4.661 4.011 1.00 0.00 O ATOM 155 CB SER A 12 5.947 -6.032 5.556 1.00 0.00 C ATOM 156 OG SER A 12 5.343 -5.428 6.692 1.00 0.00 O ATOM 0 H SER A 12 5.082 -3.418 5.337 1.00 0.00 H new ATOM 0 HA SER A 12 6.309 -5.472 3.510 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.584 -7.053 5.436 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.027 -6.091 5.692 1.00 0.00 H new ATOM 0 HG SER A 12 5.550 -5.955 7.492 1.00 0.00 H new ATOM 162 N LEU A 13 3.924 -6.658 3.351 1.00 0.00 N ATOM 163 CA LEU A 13 2.539 -6.984 2.913 1.00 0.00 C ATOM 164 C LEU A 13 1.621 -7.038 4.140 1.00 0.00 C ATOM 165 O LEU A 13 0.415 -7.121 4.020 1.00 0.00 O ATOM 166 CB LEU A 13 2.530 -8.340 2.207 1.00 0.00 C ATOM 167 CG LEU A 13 2.363 -8.130 0.700 1.00 0.00 C ATOM 168 CD1 LEU A 13 1.022 -7.446 0.423 1.00 0.00 C ATOM 169 CD2 LEU A 13 3.499 -7.247 0.180 1.00 0.00 C ATOM 0 H LEU A 13 4.612 -7.398 3.208 1.00 0.00 H new ATOM 0 HA LEU A 13 2.184 -6.218 2.224 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.459 -8.874 2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.717 -8.957 2.591 1.00 0.00 H new ATOM 0 HG LEU A 13 2.390 -9.096 0.195 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.904 -7.297 -0.650 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.211 -8.073 0.793 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.995 -6.481 0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.381 -7.097 -0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.471 -6.282 0.687 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.455 -7.732 0.376 1.00 0.00 H new ATOM 181 N TYR A 14 2.185 -6.993 5.316 1.00 0.00 N ATOM 182 CA TYR A 14 1.352 -7.043 6.553 1.00 0.00 C ATOM 183 C TYR A 14 0.703 -5.674 6.792 1.00 0.00 C ATOM 184 O TYR A 14 -0.413 -5.583 7.261 1.00 0.00 O ATOM 185 CB TYR A 14 2.248 -7.416 7.740 1.00 0.00 C ATOM 186 CG TYR A 14 1.563 -7.061 9.040 1.00 0.00 C ATOM 187 CD1 TYR A 14 0.225 -7.414 9.247 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.269 -6.377 10.035 1.00 0.00 C ATOM 189 CE1 TYR A 14 -0.408 -7.084 10.452 1.00 0.00 C ATOM 190 CE2 TYR A 14 1.637 -6.046 11.241 1.00 0.00 C ATOM 191 CZ TYR A 14 0.298 -6.400 11.448 1.00 0.00 C ATOM 192 OH TYR A 14 -0.325 -6.073 12.636 1.00 0.00 O ATOM 0 H TYR A 14 3.190 -6.924 5.475 1.00 0.00 H new ATOM 0 HA TYR A 14 0.565 -7.789 6.443 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.470 -8.483 7.717 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.200 -6.890 7.666 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.320 -7.941 8.478 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.301 -6.104 9.874 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.440 -7.357 10.612 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.182 -5.519 12.010 1.00 0.00 H new ATOM 0 HH TYR A 14 0.307 -5.601 13.218 1.00 0.00 H new ATOM 202 N GLN A 15 1.392 -4.613 6.476 1.00 0.00 N ATOM 203 CA GLN A 15 0.809 -3.258 6.690 1.00 0.00 C ATOM 204 C GLN A 15 -0.389 -3.058 5.759 1.00 0.00 C ATOM 205 O GLN A 15 -1.418 -2.550 6.158 1.00 0.00 O ATOM 206 CB GLN A 15 1.866 -2.193 6.393 1.00 0.00 C ATOM 207 CG GLN A 15 2.803 -2.052 7.593 1.00 0.00 C ATOM 208 CD GLN A 15 3.163 -0.577 7.788 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.313 -0.201 7.678 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.221 0.280 8.075 1.00 0.00 N ATOM 0 H GLN A 15 2.332 -4.625 6.080 1.00 0.00 H new ATOM 0 HA GLN A 15 0.481 -3.168 7.726 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.435 -2.468 5.505 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.385 -1.238 6.180 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.323 -2.442 8.491 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.707 -2.640 7.433 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.255 -0.035 8.167 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.451 1.265 8.207 1.00 0.00 H new ATOM 219 N LEU A 16 -0.260 -3.444 4.520 1.00 0.00 N ATOM 220 CA LEU A 16 -1.389 -3.267 3.565 1.00 0.00 C ATOM 221 C LEU A 16 -2.449 -4.343 3.804 1.00 0.00 C ATOM 222 O LEU A 16 -3.509 -4.323 3.211 1.00 0.00 O ATOM 223 CB LEU A 16 -0.867 -3.371 2.129 1.00 0.00 C ATOM 224 CG LEU A 16 0.392 -2.510 1.962 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.581 -2.177 0.483 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.250 -1.205 2.752 1.00 0.00 C ATOM 0 H LEU A 16 0.578 -3.874 4.128 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.836 -2.285 3.720 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.641 -4.410 1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.636 -3.044 1.430 1.00 0.00 H new ATOM 0 HG LEU A 16 1.253 -3.064 2.337 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.475 -1.565 0.359 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.691 -3.100 -0.087 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.288 -1.628 0.120 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.150 -0.603 2.625 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.613 -0.649 2.385 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.112 -1.433 3.809 1.00 0.00 H new ATOM 238 N GLU A 17 -2.182 -5.280 4.672 1.00 0.00 N ATOM 239 CA GLU A 17 -3.188 -6.341 4.945 1.00 0.00 C ATOM 240 C GLU A 17 -4.426 -5.697 5.568 1.00 0.00 C ATOM 241 O GLU A 17 -5.491 -6.278 5.610 1.00 0.00 O ATOM 242 CB GLU A 17 -2.602 -7.369 5.912 1.00 0.00 C ATOM 243 CG GLU A 17 -1.841 -8.435 5.123 1.00 0.00 C ATOM 244 CD GLU A 17 -2.258 -9.824 5.607 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.874 -9.904 6.656 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.955 -10.785 4.919 1.00 0.00 O ATOM 0 H GLU A 17 -1.313 -5.356 5.202 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.459 -6.842 4.016 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.934 -6.879 6.620 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.399 -7.832 6.494 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.049 -8.332 4.058 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.767 -8.301 5.252 1.00 0.00 H new ATOM 253 N ASN A 18 -4.290 -4.490 6.050 1.00 0.00 N ATOM 254 CA ASN A 18 -5.450 -3.794 6.669 1.00 0.00 C ATOM 255 C ASN A 18 -6.268 -3.103 5.576 1.00 0.00 C ATOM 256 O ASN A 18 -7.442 -2.832 5.742 1.00 0.00 O ATOM 257 CB ASN A 18 -4.940 -2.750 7.665 1.00 0.00 C ATOM 258 CG ASN A 18 -3.936 -3.403 8.619 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.817 -3.681 8.241 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.295 -3.660 9.847 1.00 0.00 N ATOM 0 H ASN A 18 -3.421 -3.956 6.040 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.078 -4.517 7.190 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.468 -1.924 7.133 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.774 -2.331 8.228 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.635 -4.095 10.491 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.236 -3.426 10.163 1.00 0.00 H new ATOM 267 N TYR A 19 -5.658 -2.817 4.457 1.00 0.00 N ATOM 268 CA TYR A 19 -6.398 -2.148 3.351 1.00 0.00 C ATOM 269 C TYR A 19 -7.229 -3.183 2.588 1.00 0.00 C ATOM 270 O TYR A 19 -7.865 -2.874 1.601 1.00 0.00 O ATOM 271 CB TYR A 19 -5.401 -1.487 2.393 1.00 0.00 C ATOM 272 CG TYR A 19 -5.066 -0.112 2.902 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.913 0.962 2.609 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.915 0.088 3.667 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.608 2.241 3.085 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.610 1.365 4.139 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.456 2.443 3.851 1.00 0.00 C ATOM 278 OH TYR A 19 -4.151 3.706 4.321 1.00 0.00 O ATOM 0 H TYR A 19 -4.677 -3.019 4.262 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.060 -1.389 3.768 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.496 -2.090 2.317 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.827 -1.424 1.392 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.802 0.804 2.016 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.263 -0.743 3.893 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.261 3.071 2.861 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.719 1.523 4.728 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.318 3.671 4.836 1.00 0.00 H new ATOM 288 N CYS A 20 -7.230 -4.408 3.039 1.00 0.00 N ATOM 289 CA CYS A 20 -8.023 -5.457 2.337 1.00 0.00 C ATOM 290 C CYS A 20 -9.379 -5.619 3.025 1.00 0.00 C ATOM 291 O CYS A 20 -9.478 -5.622 4.236 1.00 0.00 O ATOM 292 CB CYS A 20 -7.268 -6.783 2.384 1.00 0.00 C ATOM 293 SG CYS A 20 -6.610 -7.157 0.741 1.00 0.00 S ATOM 0 H CYS A 20 -6.717 -4.727 3.861 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.175 -5.162 1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.456 -6.726 3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.933 -7.582 2.712 1.00 0.00 H new ATOM 298 N ASN A 21 -10.427 -5.753 2.259 1.00 0.00 N ATOM 299 CA ASN A 21 -11.777 -5.915 2.866 1.00 0.00 C ATOM 300 C ASN A 21 -12.412 -7.212 2.362 1.00 0.00 C ATOM 301 O ASN A 21 -13.516 -7.513 2.785 1.00 0.00 O ATOM 302 CB ASN A 21 -12.659 -4.729 2.470 1.00 0.00 C ATOM 303 CG ASN A 21 -12.848 -4.717 0.952 1.00 0.00 C ATOM 304 OD1 ASN A 21 -13.347 -5.666 0.382 1.00 0.00 O ATOM 305 ND2 ASN A 21 -12.467 -3.672 0.271 1.00 0.00 N ATOM 306 OXT ASN A 21 -11.785 -7.883 1.559 1.00 0.00 O ATOM 0 H ASN A 21 -10.406 -5.757 1.239 1.00 0.00 H new ATOM 0 HA ASN A 21 -11.684 -5.954 3.951 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.627 -4.800 2.967 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -12.200 -3.796 2.797 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.588 -3.651 -0.742 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.048 -2.875 0.751 1.00 0.00 H new ATOM 366 N GLN B 4 10.420 -2.095 -1.341 1.00 0.00 N ATOM 367 CA GLN B 4 10.325 -0.864 -2.180 1.00 0.00 C ATOM 368 C GLN B 4 9.469 0.176 -1.457 1.00 0.00 C ATOM 369 O GLN B 4 8.602 -0.156 -0.672 1.00 0.00 O ATOM 370 CB GLN B 4 9.683 -1.211 -3.524 1.00 0.00 C ATOM 371 CG GLN B 4 10.629 -0.811 -4.659 1.00 0.00 C ATOM 372 CD GLN B 4 10.973 -2.043 -5.497 1.00 0.00 C ATOM 373 OE1 GLN B 4 12.094 -2.510 -5.479 1.00 0.00 O ATOM 374 NE2 GLN B 4 10.050 -2.593 -6.236 1.00 0.00 N ATOM 0 HA GLN B 4 11.323 -0.460 -2.350 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.470 -2.279 -3.573 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.731 -0.691 -3.629 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.161 -0.051 -5.285 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.539 -0.371 -4.250 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.108 -2.201 -6.251 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.270 -3.415 -6.799 1.00 0.00 H new ATOM 383 N HIS B 5 9.704 1.433 -1.714 1.00 0.00 N ATOM 384 CA HIS B 5 8.903 2.493 -1.037 1.00 0.00 C ATOM 385 C HIS B 5 7.583 2.686 -1.782 1.00 0.00 C ATOM 386 O HIS B 5 7.440 2.298 -2.925 1.00 0.00 O ATOM 387 CB HIS B 5 9.689 3.806 -1.034 1.00 0.00 C ATOM 388 CG HIS B 5 10.958 3.628 -0.245 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.413 4.221 0.906 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 11.946 2.733 -0.626 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 12.662 3.704 1.237 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 12.935 2.812 0.282 1.00 0.00 N flip ATOM 0 H HIS B 5 10.415 1.772 -2.362 1.00 0.00 H new ATOM 0 HA HIS B 5 8.699 2.194 -0.009 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.922 4.105 -2.056 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.086 4.603 -0.598 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.925 2.090 -1.493 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.278 3.968 2.084 1.00 0.00 H new ATOM 0 HE2 HIS B 5 13.790 2.257 0.245 1.00 0.00 H new ATOM 400 N LEU B 6 6.614 3.279 -1.142 1.00 0.00 N ATOM 401 CA LEU B 6 5.302 3.496 -1.813 1.00 0.00 C ATOM 402 C LEU B 6 4.884 4.960 -1.661 1.00 0.00 C ATOM 403 O LEU B 6 4.359 5.366 -0.644 1.00 0.00 O ATOM 404 CB LEU B 6 4.251 2.590 -1.165 1.00 0.00 C ATOM 405 CG LEU B 6 4.642 1.125 -1.377 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.570 0.215 -0.777 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.763 0.845 -2.876 1.00 0.00 C ATOM 0 H LEU B 6 6.674 3.623 -0.184 1.00 0.00 H new ATOM 0 HA LEU B 6 5.388 3.257 -2.873 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.175 2.807 -0.100 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.270 2.783 -1.600 1.00 0.00 H new ATOM 0 HG LEU B 6 5.597 0.931 -0.888 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.851 -0.827 -0.929 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.480 0.414 0.291 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.614 0.408 -1.264 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.041 -0.198 -3.030 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.807 1.041 -3.361 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.527 1.492 -3.306 1.00 0.00 H new ATOM 419 N CYS B 7 5.114 5.758 -2.670 1.00 0.00 N ATOM 420 CA CYS B 7 4.733 7.198 -2.588 1.00 0.00 C ATOM 421 C CYS B 7 3.758 7.531 -3.719 1.00 0.00 C ATOM 422 O CYS B 7 3.678 6.832 -4.708 1.00 0.00 O ATOM 423 CB CYS B 7 5.984 8.069 -2.726 1.00 0.00 C ATOM 424 SG CYS B 7 6.925 8.027 -1.182 1.00 0.00 S ATOM 0 H CYS B 7 5.549 5.474 -3.548 1.00 0.00 H new ATOM 0 HA CYS B 7 4.259 7.392 -1.626 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.601 7.709 -3.550 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.701 9.094 -2.964 1.00 0.00 H new ATOM 429 N GLY B 8 3.016 8.594 -3.584 1.00 0.00 N ATOM 430 CA GLY B 8 2.051 8.966 -4.655 1.00 0.00 C ATOM 431 C GLY B 8 1.019 7.849 -4.828 1.00 0.00 C ATOM 432 O GLY B 8 0.534 7.286 -3.866 1.00 0.00 O ATOM 0 H GLY B 8 3.036 9.221 -2.779 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.551 9.900 -4.399 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.580 9.134 -5.593 1.00 0.00 H new ATOM 436 N SER B 9 0.681 7.523 -6.045 1.00 0.00 N ATOM 437 CA SER B 9 -0.322 6.445 -6.277 1.00 0.00 C ATOM 438 C SER B 9 0.392 5.095 -6.399 1.00 0.00 C ATOM 439 O SER B 9 -0.125 4.162 -6.979 1.00 0.00 O ATOM 440 CB SER B 9 -1.087 6.734 -7.568 1.00 0.00 C ATOM 441 OG SER B 9 -1.101 8.137 -7.801 1.00 0.00 O ATOM 0 H SER B 9 1.056 7.956 -6.889 1.00 0.00 H new ATOM 0 HA SER B 9 -1.018 6.411 -5.439 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.617 6.219 -8.406 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.107 6.356 -7.493 1.00 0.00 H new ATOM 0 HG SER B 9 -1.589 8.326 -8.629 1.00 0.00 H new ATOM 447 N HIS B 10 1.576 4.983 -5.859 1.00 0.00 N ATOM 448 CA HIS B 10 2.312 3.690 -5.951 1.00 0.00 C ATOM 449 C HIS B 10 1.874 2.768 -4.813 1.00 0.00 C ATOM 450 O HIS B 10 1.826 1.563 -4.964 1.00 0.00 O ATOM 451 CB HIS B 10 3.818 3.944 -5.846 1.00 0.00 C ATOM 452 CG HIS B 10 4.411 4.012 -7.225 1.00 0.00 C ATOM 453 ND1 HIS B 10 3.722 4.553 -8.300 1.00 0.00 N ATOM 454 CD2 HIS B 10 5.627 3.614 -7.722 1.00 0.00 C ATOM 455 CE1 HIS B 10 4.521 4.464 -9.378 1.00 0.00 C ATOM 456 NE2 HIS B 10 5.693 3.900 -9.082 1.00 0.00 N ATOM 0 H HIS B 10 2.063 5.728 -5.360 1.00 0.00 H new ATOM 0 HA HIS B 10 2.089 3.219 -6.908 1.00 0.00 H new ATOM 0 HB2 HIS B 10 4.004 4.876 -5.312 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.293 3.148 -5.273 1.00 0.00 H new ATOM 0 HD2 HIS B 10 6.413 3.149 -7.145 1.00 0.00 H new ATOM 0 HE1 HIS B 10 4.247 4.808 -10.364 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.471 3.718 -9.716 1.00 0.00 H new ATOM 464 N LEU B 11 1.552 3.319 -3.673 1.00 0.00 N ATOM 465 CA LEU B 11 1.117 2.459 -2.537 1.00 0.00 C ATOM 466 C LEU B 11 -0.156 1.712 -2.929 1.00 0.00 C ATOM 467 O LEU B 11 -0.386 0.597 -2.509 1.00 0.00 O ATOM 468 CB LEU B 11 0.840 3.321 -1.305 1.00 0.00 C ATOM 469 CG LEU B 11 1.168 2.515 -0.047 1.00 0.00 C ATOM 470 CD1 LEU B 11 1.826 3.427 0.993 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.122 1.918 0.526 1.00 0.00 C ATOM 0 H LEU B 11 1.571 4.321 -3.481 1.00 0.00 H new ATOM 0 HA LEU B 11 1.908 1.746 -2.304 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.443 4.229 -1.338 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.205 3.632 -1.291 1.00 0.00 H new ATOM 0 HG LEU B 11 1.857 1.709 -0.300 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.058 2.850 1.888 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.745 3.844 0.581 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.143 4.237 1.251 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.110 1.343 1.423 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.814 2.721 0.779 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.581 1.264 -0.215 1.00 0.00 H new ATOM 483 N VAL B 12 -0.982 2.313 -3.741 1.00 0.00 N ATOM 484 CA VAL B 12 -2.229 1.622 -4.162 1.00 0.00 C ATOM 485 C VAL B 12 -1.852 0.396 -4.991 1.00 0.00 C ATOM 486 O VAL B 12 -2.572 -0.580 -5.040 1.00 0.00 O ATOM 487 CB VAL B 12 -3.087 2.569 -5.000 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.249 1.789 -5.618 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.637 3.678 -4.103 1.00 0.00 C ATOM 0 H VAL B 12 -0.847 3.247 -4.128 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.798 1.316 -3.284 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.482 3.007 -5.793 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.862 2.463 -6.216 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.857 0.995 -6.253 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.857 1.353 -4.825 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.250 4.356 -4.697 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.245 3.238 -3.312 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.809 4.231 -3.660 1.00 0.00 H new ATOM 499 N GLU B 13 -0.718 0.436 -5.637 1.00 0.00 N ATOM 500 CA GLU B 13 -0.282 -0.731 -6.450 1.00 0.00 C ATOM 501 C GLU B 13 0.054 -1.889 -5.509 1.00 0.00 C ATOM 502 O GLU B 13 0.012 -3.044 -5.885 1.00 0.00 O ATOM 503 CB GLU B 13 0.954 -0.355 -7.268 1.00 0.00 C ATOM 504 CG GLU B 13 0.520 0.359 -8.551 1.00 0.00 C ATOM 505 CD GLU B 13 1.633 1.296 -9.015 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.741 0.824 -9.202 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.359 2.474 -9.177 1.00 0.00 O ATOM 0 H GLU B 13 -0.075 1.228 -5.636 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.080 -1.028 -7.131 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.608 0.292 -6.683 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.527 -1.249 -7.513 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.298 -0.372 -9.329 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.395 0.924 -8.373 1.00 0.00 H new ATOM 514 N ALA B 14 0.372 -1.585 -4.281 1.00 0.00 N ATOM 515 CA ALA B 14 0.693 -2.659 -3.303 1.00 0.00 C ATOM 516 C ALA B 14 -0.556 -2.956 -2.474 1.00 0.00 C ATOM 517 O ALA B 14 -0.655 -3.978 -1.822 1.00 0.00 O ATOM 518 CB ALA B 14 1.822 -2.194 -2.381 1.00 0.00 C ATOM 0 H ALA B 14 0.423 -0.635 -3.913 1.00 0.00 H new ATOM 0 HA ALA B 14 1.012 -3.558 -3.830 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.055 -2.982 -1.665 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.708 -1.969 -2.975 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.508 -1.298 -1.845 1.00 0.00 H new ATOM 524 N LEU B 15 -1.516 -2.070 -2.500 1.00 0.00 N ATOM 525 CA LEU B 15 -2.764 -2.300 -1.720 1.00 0.00 C ATOM 526 C LEU B 15 -3.663 -3.274 -2.487 1.00 0.00 C ATOM 527 O LEU B 15 -4.122 -4.264 -1.952 1.00 0.00 O ATOM 528 CB LEU B 15 -3.501 -0.973 -1.523 1.00 0.00 C ATOM 529 CG LEU B 15 -2.763 -0.138 -0.476 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.587 1.105 -0.135 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.560 -0.969 0.791 1.00 0.00 C ATOM 0 H LEU B 15 -1.489 -1.198 -3.028 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.513 -2.719 -0.746 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.555 -0.430 -2.466 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.526 -1.157 -1.202 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.795 0.164 -0.876 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.059 1.698 0.611 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.734 1.702 -1.035 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.556 0.802 0.262 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.034 -0.373 1.537 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.529 -1.272 1.187 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.972 -1.856 0.554 1.00 0.00 H new ATOM 543 N HIS B 16 -3.913 -3.002 -3.741 1.00 0.00 N ATOM 544 CA HIS B 16 -4.778 -3.912 -4.546 1.00 0.00 C ATOM 545 C HIS B 16 -4.093 -5.275 -4.673 1.00 0.00 C ATOM 546 O HIS B 16 -4.735 -6.304 -4.737 1.00 0.00 O ATOM 547 CB HIS B 16 -5.009 -3.299 -5.937 1.00 0.00 C ATOM 548 CG HIS B 16 -3.845 -3.598 -6.841 1.00 0.00 C ATOM 549 ND1 HIS B 16 -2.514 -3.294 -6.740 1.00 0.00 N flip ATOM 550 CD2 HIS B 16 -3.988 -4.291 -8.032 1.00 0.00 C flip ATOM 551 CE1 HIS B 16 -1.834 -3.788 -7.849 1.00 0.00 C flip ATOM 552 NE2 HIS B 16 -2.770 -4.380 -8.597 1.00 0.00 N flip ATOM 0 H HIS B 16 -3.555 -2.189 -4.242 1.00 0.00 H new ATOM 0 HA HIS B 16 -5.742 -4.042 -4.054 1.00 0.00 H new ATOM 0 HB2 HIS B 16 -5.926 -3.699 -6.370 1.00 0.00 H new ATOM 0 HB3 HIS B 16 -5.142 -2.221 -5.849 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -4.909 -4.687 -8.434 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.778 -3.710 -8.060 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -2.584 -4.842 -9.487 1.00 0.00 H new ATOM 560 N LEU B 17 -2.787 -5.286 -4.706 1.00 0.00 N ATOM 561 CA LEU B 17 -2.056 -6.577 -4.824 1.00 0.00 C ATOM 562 C LEU B 17 -2.308 -7.413 -3.569 1.00 0.00 C ATOM 563 O LEU B 17 -2.216 -8.622 -3.585 1.00 0.00 O ATOM 564 CB LEU B 17 -0.557 -6.300 -4.962 1.00 0.00 C ATOM 565 CG LEU B 17 0.203 -7.624 -5.058 1.00 0.00 C ATOM 566 CD1 LEU B 17 -0.095 -8.290 -6.400 1.00 0.00 C ATOM 567 CD2 LEU B 17 1.705 -7.354 -4.945 1.00 0.00 C ATOM 0 H LEU B 17 -2.197 -4.456 -4.656 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.406 -7.120 -5.702 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.369 -5.696 -5.850 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.202 -5.727 -4.105 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.112 -8.284 -4.250 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.447 -9.233 -6.467 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.165 -8.480 -6.482 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.220 -7.632 -7.210 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.250 -8.295 -5.013 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.018 -6.694 -5.754 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.918 -6.880 -3.987 1.00 0.00 H new ATOM 579 N VAL B 18 -2.634 -6.770 -2.479 1.00 0.00 N ATOM 580 CA VAL B 18 -2.897 -7.521 -1.220 1.00 0.00 C ATOM 581 C VAL B 18 -4.297 -8.136 -1.281 1.00 0.00 C ATOM 582 O VAL B 18 -4.618 -9.051 -0.550 1.00 0.00 O ATOM 583 CB VAL B 18 -2.807 -6.565 -0.028 1.00 0.00 C ATOM 584 CG1 VAL B 18 -3.031 -7.342 1.269 1.00 0.00 C ATOM 585 CG2 VAL B 18 -1.420 -5.917 -0.002 1.00 0.00 C ATOM 0 H VAL B 18 -2.729 -5.757 -2.408 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.157 -8.313 -1.104 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.570 -5.792 -0.123 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.967 -6.660 2.117 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -4.017 -7.805 1.250 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -2.269 -8.115 1.366 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.353 -5.235 0.846 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.659 -6.691 0.093 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.260 -5.363 -0.927 1.00 0.00 H new ATOM 595 N CYS B 19 -5.133 -7.638 -2.152 1.00 0.00 N ATOM 596 CA CYS B 19 -6.511 -8.191 -2.264 1.00 0.00 C ATOM 597 C CYS B 19 -6.678 -8.874 -3.624 1.00 0.00 C ATOM 598 O CYS B 19 -6.473 -10.063 -3.762 1.00 0.00 O ATOM 599 CB CYS B 19 -7.529 -7.058 -2.140 1.00 0.00 C ATOM 600 SG CYS B 19 -8.222 -7.049 -0.469 1.00 0.00 S ATOM 0 H CYS B 19 -4.920 -6.872 -2.791 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.675 -8.917 -1.467 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.052 -6.101 -2.352 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.324 -7.187 -2.874 1.00 0.00 H new ATOM 605 N GLY B 20 -7.050 -8.130 -4.629 1.00 0.00 N ATOM 606 CA GLY B 20 -7.231 -8.736 -5.980 1.00 0.00 C ATOM 607 C GLY B 20 -8.657 -8.478 -6.470 1.00 0.00 C ATOM 608 O GLY B 20 -9.071 -7.348 -6.640 1.00 0.00 O ATOM 0 H GLY B 20 -7.237 -7.129 -4.574 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.512 -8.310 -6.680 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.038 -9.808 -5.938 1.00 0.00 H new ATOM 612 N GLU B 21 -9.410 -9.517 -6.700 1.00 0.00 N ATOM 613 CA GLU B 21 -10.809 -9.331 -7.180 1.00 0.00 C ATOM 614 C GLU B 21 -11.630 -8.630 -6.096 1.00 0.00 C ATOM 615 O GLU B 21 -12.406 -7.737 -6.373 1.00 0.00 O ATOM 616 CB GLU B 21 -11.426 -10.696 -7.487 1.00 0.00 C ATOM 617 CG GLU B 21 -12.872 -10.510 -7.957 1.00 0.00 C ATOM 618 CD GLU B 21 -13.738 -11.644 -7.406 1.00 0.00 C ATOM 619 OE1 GLU B 21 -13.282 -12.328 -6.505 1.00 0.00 O ATOM 620 OE2 GLU B 21 -14.842 -11.810 -7.895 1.00 0.00 O ATOM 0 H GLU B 21 -9.118 -10.487 -6.577 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.807 -8.722 -8.084 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.845 -11.205 -8.256 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.400 -11.327 -6.598 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -13.255 -9.548 -7.617 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -12.913 -10.503 -9.046 1.00 0.00 H new ATOM 627 N ARG B 22 -11.468 -9.028 -4.864 1.00 0.00 N ATOM 628 CA ARG B 22 -12.239 -8.384 -3.764 1.00 0.00 C ATOM 629 C ARG B 22 -12.102 -6.863 -3.869 1.00 0.00 C ATOM 630 O ARG B 22 -13.050 -6.164 -4.160 1.00 0.00 O ATOM 631 CB ARG B 22 -11.693 -8.855 -2.416 1.00 0.00 C ATOM 632 CG ARG B 22 -11.948 -10.356 -2.263 1.00 0.00 C ATOM 633 CD ARG B 22 -11.672 -10.776 -0.818 1.00 0.00 C ATOM 634 NE ARG B 22 -10.320 -11.399 -0.729 1.00 0.00 N ATOM 635 CZ ARG B 22 -9.748 -11.558 0.434 1.00 0.00 C ATOM 636 NH1 ARG B 22 -10.350 -11.162 1.523 1.00 0.00 N ATOM 637 NH2 ARG B 22 -8.569 -12.110 0.508 1.00 0.00 N ATOM 0 H ARG B 22 -10.834 -9.772 -4.572 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.290 -8.660 -3.846 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.625 -8.648 -2.351 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -12.174 -8.308 -1.605 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -12.979 -10.590 -2.530 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.307 -10.916 -2.944 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -11.728 -9.909 -0.159 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -12.432 -11.482 -0.482 1.00 0.00 H new ATOM 0 HE ARG B 22 -9.842 -11.701 -1.578 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -11.271 -10.727 1.467 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -9.900 -11.288 2.429 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -8.095 -12.417 -0.342 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -8.120 -12.235 1.416 1.00 0.00 H new ATOM 651 N GLY B 23 -10.926 -6.347 -3.638 1.00 0.00 N ATOM 652 CA GLY B 23 -10.730 -4.871 -3.730 1.00 0.00 C ATOM 653 C GLY B 23 -10.265 -4.326 -2.378 1.00 0.00 C ATOM 654 O GLY B 23 -10.273 -5.019 -1.381 1.00 0.00 O ATOM 0 H GLY B 23 -10.094 -6.882 -3.390 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.993 -4.640 -4.499 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.662 -4.389 -4.026 1.00 0.00 H new ATOM 658 N PHE B 24 -9.860 -3.087 -2.341 1.00 0.00 N ATOM 659 CA PHE B 24 -9.393 -2.489 -1.059 1.00 0.00 C ATOM 660 C PHE B 24 -9.998 -1.092 -0.905 1.00 0.00 C ATOM 661 O PHE B 24 -10.695 -0.611 -1.776 1.00 0.00 O ATOM 662 CB PHE B 24 -7.867 -2.392 -1.069 1.00 0.00 C ATOM 663 CG PHE B 24 -7.417 -1.726 -2.343 1.00 0.00 C ATOM 664 CD1 PHE B 24 -7.526 -2.416 -3.547 1.00 0.00 C ATOM 665 CD2 PHE B 24 -6.898 -0.426 -2.320 1.00 0.00 C ATOM 666 CE1 PHE B 24 -7.114 -1.812 -4.741 1.00 0.00 C ATOM 667 CE2 PHE B 24 -6.485 0.181 -3.512 1.00 0.00 C ATOM 668 CZ PHE B 24 -6.595 -0.513 -4.724 1.00 0.00 C ATOM 0 H PHE B 24 -9.832 -2.461 -3.146 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.708 -3.115 -0.224 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.522 -1.822 -0.206 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.428 -3.386 -0.991 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.929 -3.418 -3.560 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.816 0.108 -1.385 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.197 -2.349 -5.675 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.082 1.183 -3.497 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.279 -0.045 -5.645 1.00 0.00 H new ATOM 678 N PHE B 25 -9.738 -0.437 0.193 1.00 0.00 N ATOM 679 CA PHE B 25 -10.305 0.925 0.391 1.00 0.00 C ATOM 680 C PHE B 25 -9.186 1.893 0.783 1.00 0.00 C ATOM 681 O PHE B 25 -8.992 2.201 1.941 1.00 0.00 O ATOM 682 CB PHE B 25 -11.364 0.884 1.495 1.00 0.00 C ATOM 683 CG PHE B 25 -10.719 0.508 2.807 1.00 0.00 C ATOM 684 CD1 PHE B 25 -10.225 -0.789 3.002 1.00 0.00 C ATOM 685 CD2 PHE B 25 -10.618 1.457 3.832 1.00 0.00 C ATOM 686 CE1 PHE B 25 -9.628 -1.135 4.220 1.00 0.00 C ATOM 687 CE2 PHE B 25 -10.021 1.110 5.049 1.00 0.00 C ATOM 688 CZ PHE B 25 -9.525 -0.186 5.244 1.00 0.00 C ATOM 0 H PHE B 25 -9.160 -0.785 0.958 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.766 1.265 -0.536 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.849 1.856 1.583 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -12.140 0.162 1.241 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.305 -1.522 2.212 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.001 2.456 3.683 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.247 -2.134 4.370 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.942 1.842 5.839 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.064 -0.452 6.183 1.00 0.00 H new ATOM 698 N TYR B 26 -8.449 2.380 -0.179 1.00 0.00 N ATOM 699 CA TYR B 26 -7.345 3.330 0.133 1.00 0.00 C ATOM 700 C TYR B 26 -7.938 4.661 0.594 1.00 0.00 C ATOM 701 O TYR B 26 -9.126 4.894 0.481 1.00 0.00 O ATOM 702 CB TYR B 26 -6.497 3.554 -1.124 1.00 0.00 C ATOM 703 CG TYR B 26 -5.173 4.178 -0.745 1.00 0.00 C ATOM 704 CD1 TYR B 26 -4.473 3.713 0.372 1.00 0.00 C ATOM 705 CD2 TYR B 26 -4.646 5.220 -1.517 1.00 0.00 C ATOM 706 CE1 TYR B 26 -3.245 4.288 0.720 1.00 0.00 C ATOM 707 CE2 TYR B 26 -3.419 5.797 -1.171 1.00 0.00 C ATOM 708 CZ TYR B 26 -2.718 5.332 -0.052 1.00 0.00 C ATOM 709 OH TYR B 26 -1.508 5.899 0.291 1.00 0.00 O ATOM 0 H TYR B 26 -8.565 2.160 -1.168 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.719 2.918 0.924 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.329 2.606 -1.634 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.028 4.202 -1.821 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.880 2.909 0.967 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.187 5.579 -2.380 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.704 3.927 1.583 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.013 6.601 -1.767 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.286 6.608 -0.348 1.00 0.00 H new ATOM 719 N THR B 27 -7.124 5.542 1.109 1.00 0.00 N ATOM 720 CA THR B 27 -7.649 6.857 1.573 1.00 0.00 C ATOM 721 C THR B 27 -6.775 7.984 1.014 1.00 0.00 C ATOM 722 O THR B 27 -6.225 8.768 1.761 1.00 0.00 O ATOM 723 CB THR B 27 -7.631 6.904 3.103 1.00 0.00 C ATOM 724 OG1 THR B 27 -7.682 8.257 3.534 1.00 0.00 O ATOM 725 CG2 THR B 27 -6.350 6.248 3.621 1.00 0.00 C ATOM 0 H THR B 27 -6.120 5.408 1.228 1.00 0.00 H new ATOM 0 HA THR B 27 -8.672 6.984 1.219 1.00 0.00 H new ATOM 0 HB THR B 27 -8.494 6.365 3.494 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.855 8.714 3.275 1.00 0.00 H new ATOM 0 HG21 THR B 27 -6.339 6.282 4.710 1.00 0.00 H new ATOM 0 HG22 THR B 27 -6.313 5.210 3.290 1.00 0.00 H new ATOM 0 HG23 THR B 27 -5.484 6.784 3.232 1.00 0.00 H new