USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 340 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= -0.775! C(o=0.45!,f=-6.1!) USER MOD Set 1.2: A 19 TYR OH : rot 176:sc= 1.23 USER MOD Single : A 8 THR OG1 : rot 99:sc= 0.194 USER MOD Single : A 9 SER OG : rot 180:sc= -0.956 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 :FLIP amide:sc= -1.79 F(o=-6!,f=-1.8) USER MOD Single : A 18 ASN :FLIP amide:sc= -2.27 F(o=-3.8!,f=-2.3) USER MOD Single : A 21 ASN : amide:sc= -5.67! C(o=-5.7!,f=-15!) USER MOD Single : B 24 ASN : amide:sc= -0.15 K(o=-0.15,f=-3.3!) USER MOD Single : B 25 GLN : amide:sc= -8.5! C(o=-8.5!,f=-9.6!) USER MOD Single : B 26 HIS :FLIP no HD1:sc= -4.04! F(o=-5.2,f=-4!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 45 TYR OH : rot -30:sc= -0.7 USER MOD Single : B 47 TYR OH : rot 180:sc= -1.23 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.466 2.964 0.305 1.00 0.00 N ATOM 11 CA ILE A 2 -5.015 3.154 0.028 1.00 0.00 C ATOM 12 C ILE A 2 -4.829 4.275 -0.998 1.00 0.00 C ATOM 13 O ILE A 2 -3.865 5.014 -0.964 1.00 0.00 O ATOM 14 CB ILE A 2 -4.433 1.842 -0.515 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.918 2.002 -0.716 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.103 1.477 -1.847 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.254 0.650 -1.047 1.00 0.00 C ATOM 0 HA ILE A 2 -4.496 3.428 0.946 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.622 1.042 0.200 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.728 2.711 -1.522 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.471 2.419 0.186 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.682 0.544 -2.223 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.175 1.355 -1.694 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.928 2.272 -2.572 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.182 0.795 -1.184 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.424 -0.049 -0.228 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.686 0.247 -1.963 1.00 0.00 H new ATOM 29 N VAL A 3 -5.747 4.398 -1.909 1.00 0.00 N ATOM 30 CA VAL A 3 -5.651 5.454 -2.948 1.00 0.00 C ATOM 31 C VAL A 3 -5.595 6.828 -2.296 1.00 0.00 C ATOM 32 O VAL A 3 -4.920 7.724 -2.755 1.00 0.00 O ATOM 33 CB VAL A 3 -6.904 5.378 -3.812 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.712 6.236 -5.050 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.150 3.929 -4.221 1.00 0.00 C ATOM 0 H VAL A 3 -6.572 3.803 -1.979 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.750 5.304 -3.543 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.763 5.743 -3.249 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.606 6.184 -5.671 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.536 7.270 -4.753 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.855 5.871 -5.617 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.046 3.873 -4.839 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.295 3.561 -4.787 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.285 3.317 -3.329 1.00 0.00 H new ATOM 45 N GLU A 4 -6.328 7.000 -1.248 1.00 0.00 N ATOM 46 CA GLU A 4 -6.366 8.324 -0.569 1.00 0.00 C ATOM 47 C GLU A 4 -5.010 8.664 0.050 1.00 0.00 C ATOM 48 O GLU A 4 -4.514 9.760 -0.090 1.00 0.00 O ATOM 49 CB GLU A 4 -7.429 8.281 0.526 1.00 0.00 C ATOM 50 CG GLU A 4 -8.797 7.947 -0.092 1.00 0.00 C ATOM 51 CD GLU A 4 -9.458 9.223 -0.622 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.462 10.208 0.098 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.949 9.193 -1.739 1.00 0.00 O ATOM 0 H GLU A 4 -6.911 6.279 -0.823 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.605 9.092 -1.305 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.165 7.533 1.274 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.476 9.242 1.039 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.674 7.228 -0.902 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.438 7.479 0.655 1.00 0.00 H new ATOM 60 N GLN A 5 -4.423 7.748 0.757 1.00 0.00 N ATOM 61 CA GLN A 5 -3.114 8.043 1.416 1.00 0.00 C ATOM 62 C GLN A 5 -1.950 8.002 0.413 1.00 0.00 C ATOM 63 O GLN A 5 -1.029 8.787 0.498 1.00 0.00 O ATOM 64 CB GLN A 5 -2.866 7.016 2.526 1.00 0.00 C ATOM 65 CG GLN A 5 -3.218 5.615 2.025 1.00 0.00 C ATOM 66 CD GLN A 5 -2.703 4.573 3.019 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.875 3.387 2.819 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.075 4.971 4.090 1.00 0.00 N ATOM 0 H GLN A 5 -4.786 6.807 0.911 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.163 9.050 1.831 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.822 7.049 2.838 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.468 7.261 3.401 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.298 5.520 1.909 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.775 5.446 1.043 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.931 5.967 4.256 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.727 4.286 4.761 1.00 0.00 H new ATOM 77 N CYS A 6 -1.949 7.077 -0.505 1.00 0.00 N ATOM 78 CA CYS A 6 -0.812 6.977 -1.461 1.00 0.00 C ATOM 79 C CYS A 6 -0.959 7.946 -2.641 1.00 0.00 C ATOM 80 O CYS A 6 0.026 8.361 -3.219 1.00 0.00 O ATOM 81 CB CYS A 6 -0.757 5.549 -1.973 1.00 0.00 C ATOM 82 SG CYS A 6 -0.892 4.406 -0.575 1.00 0.00 S ATOM 0 H CYS A 6 -2.687 6.385 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 6 0.108 7.247 -0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.567 5.373 -2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.177 5.378 -2.508 1.00 0.00 H new ATOM 87 N CYS A 7 -2.152 8.317 -3.016 1.00 0.00 N ATOM 88 CA CYS A 7 -2.298 9.264 -4.171 1.00 0.00 C ATOM 89 C CYS A 7 -2.283 10.700 -3.655 1.00 0.00 C ATOM 90 O CYS A 7 -1.475 11.508 -4.067 1.00 0.00 O ATOM 91 CB CYS A 7 -3.615 8.988 -4.903 1.00 0.00 C ATOM 92 SG CYS A 7 -3.628 9.797 -6.535 1.00 0.00 S ATOM 0 H CYS A 7 -3.024 8.014 -2.583 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.469 9.121 -4.865 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.751 7.913 -5.023 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.452 9.350 -4.306 1.00 0.00 H new ATOM 97 N THR A 8 -3.157 11.022 -2.749 1.00 0.00 N ATOM 98 CA THR A 8 -3.179 12.397 -2.200 1.00 0.00 C ATOM 99 C THR A 8 -1.888 12.632 -1.432 1.00 0.00 C ATOM 100 O THR A 8 -1.541 13.745 -1.090 1.00 0.00 O ATOM 101 CB THR A 8 -4.355 12.528 -1.235 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.510 11.930 -1.805 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.618 13.999 -0.966 1.00 0.00 C ATOM 0 H THR A 8 -3.859 10.389 -2.365 1.00 0.00 H new ATOM 0 HA THR A 8 -3.278 13.122 -3.008 1.00 0.00 H new ATOM 0 HB THR A 8 -4.118 12.023 -0.299 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.626 11.028 -1.439 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.457 14.099 -0.277 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.730 14.453 -0.525 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.856 14.503 -1.903 1.00 0.00 H new ATOM 111 N SER A 9 -1.192 11.577 -1.133 1.00 0.00 N ATOM 112 CA SER A 9 0.061 11.708 -0.356 1.00 0.00 C ATOM 113 C SER A 9 0.945 10.483 -0.620 1.00 0.00 C ATOM 114 O SER A 9 0.519 9.526 -1.225 1.00 0.00 O ATOM 115 CB SER A 9 -0.319 11.794 1.122 1.00 0.00 C ATOM 116 OG SER A 9 -1.544 12.505 1.243 1.00 0.00 O ATOM 0 H SER A 9 -1.441 10.623 -1.396 1.00 0.00 H new ATOM 0 HA SER A 9 0.617 12.599 -0.645 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.421 10.794 1.544 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.467 12.299 1.684 1.00 0.00 H new ATOM 0 HG SER A 9 -1.796 12.564 2.188 1.00 0.00 H new ATOM 122 N ILE A 10 2.173 10.507 -0.186 1.00 0.00 N ATOM 123 CA ILE A 10 3.077 9.342 -0.435 1.00 0.00 C ATOM 124 C ILE A 10 2.891 8.288 0.662 1.00 0.00 C ATOM 125 O ILE A 10 2.735 8.606 1.824 1.00 0.00 O ATOM 126 CB ILE A 10 4.526 9.833 -0.446 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.690 10.904 -1.525 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.469 8.669 -0.755 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.990 11.674 -1.291 1.00 0.00 C ATOM 0 H ILE A 10 2.593 11.280 0.330 1.00 0.00 H new ATOM 0 HA ILE A 10 2.834 8.889 -1.396 1.00 0.00 H new ATOM 0 HB ILE A 10 4.769 10.248 0.532 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.702 10.441 -2.512 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.842 11.588 -1.504 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.499 9.027 -0.761 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.357 7.898 0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.224 8.252 -1.732 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.105 12.437 -2.061 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.960 12.150 -0.311 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.834 10.985 -1.334 1.00 0.00 H new ATOM 141 N CYS A 11 2.903 7.031 0.292 1.00 0.00 N ATOM 142 CA CYS A 11 2.725 5.932 1.297 1.00 0.00 C ATOM 143 C CYS A 11 4.084 5.298 1.608 1.00 0.00 C ATOM 144 O CYS A 11 5.085 5.612 0.994 1.00 0.00 O ATOM 145 CB CYS A 11 1.798 4.855 0.713 1.00 0.00 C ATOM 146 SG CYS A 11 0.070 5.337 0.940 1.00 0.00 S ATOM 0 H CYS A 11 3.029 6.715 -0.670 1.00 0.00 H new ATOM 0 HA CYS A 11 2.292 6.343 2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.009 4.718 -0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.985 3.899 1.202 1.00 0.00 H new ATOM 151 N SER A 12 4.111 4.387 2.550 1.00 0.00 N ATOM 152 CA SER A 12 5.383 3.688 2.916 1.00 0.00 C ATOM 153 C SER A 12 5.211 2.194 2.650 1.00 0.00 C ATOM 154 O SER A 12 4.141 1.644 2.819 1.00 0.00 O ATOM 155 CB SER A 12 5.684 3.912 4.397 1.00 0.00 C ATOM 156 OG SER A 12 6.045 5.271 4.604 1.00 0.00 O ATOM 0 H SER A 12 3.295 4.094 3.088 1.00 0.00 H new ATOM 0 HA SER A 12 6.208 4.081 2.322 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.811 3.660 4.999 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.493 3.256 4.718 1.00 0.00 H new ATOM 0 HG SER A 12 6.237 5.417 5.554 1.00 0.00 H new ATOM 162 N LEU A 13 6.254 1.537 2.226 1.00 0.00 N ATOM 163 CA LEU A 13 6.169 0.082 1.933 1.00 0.00 C ATOM 164 C LEU A 13 5.386 -0.636 3.039 1.00 0.00 C ATOM 165 O LEU A 13 4.673 -1.581 2.786 1.00 0.00 O ATOM 166 CB LEU A 13 7.605 -0.474 1.855 1.00 0.00 C ATOM 167 CG LEU A 13 7.713 -1.584 0.798 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.437 -1.019 -0.613 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.126 -2.177 0.860 1.00 0.00 C ATOM 0 H LEU A 13 7.172 1.953 2.069 1.00 0.00 H new ATOM 0 HA LEU A 13 5.649 -0.081 0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.297 0.332 1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.900 -0.865 2.829 1.00 0.00 H new ATOM 0 HG LEU A 13 6.972 -2.357 1.002 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.518 -1.820 -1.348 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.433 -0.597 -0.646 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.165 -0.241 -0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.222 -2.968 0.116 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.858 -1.396 0.655 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.304 -2.590 1.853 1.00 0.00 H new ATOM 181 N TYR A 14 5.509 -0.201 4.259 1.00 0.00 N ATOM 182 CA TYR A 14 4.760 -0.890 5.348 1.00 0.00 C ATOM 183 C TYR A 14 3.258 -0.744 5.080 1.00 0.00 C ATOM 184 O TYR A 14 2.480 -1.634 5.356 1.00 0.00 O ATOM 185 CB TYR A 14 5.160 -0.287 6.720 1.00 0.00 C ATOM 186 CG TYR A 14 4.024 0.512 7.329 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.084 1.902 7.354 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.922 -0.150 7.869 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.040 2.641 7.924 1.00 0.00 C ATOM 190 CE2 TYR A 14 1.875 0.581 8.438 1.00 0.00 C ATOM 191 CZ TYR A 14 1.934 1.979 8.468 1.00 0.00 C ATOM 192 OH TYR A 14 0.902 2.703 9.030 1.00 0.00 O ATOM 0 H TYR A 14 6.085 0.589 4.549 1.00 0.00 H new ATOM 0 HA TYR A 14 5.006 -1.952 5.372 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.448 -1.088 7.400 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.032 0.355 6.596 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.938 2.412 6.933 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.877 -1.229 7.848 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.088 3.720 7.944 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.021 0.067 8.854 1.00 0.00 H new ATOM 0 HH TYR A 14 0.213 2.089 9.359 1.00 0.00 H new ATOM 202 N GLN A 15 2.852 0.371 4.544 1.00 0.00 N ATOM 203 CA GLN A 15 1.412 0.570 4.260 1.00 0.00 C ATOM 204 C GLN A 15 1.055 -0.235 3.015 1.00 0.00 C ATOM 205 O GLN A 15 -0.031 -0.752 2.885 1.00 0.00 O ATOM 206 CB GLN A 15 1.133 2.051 3.999 1.00 0.00 C ATOM 207 CG GLN A 15 1.706 2.898 5.134 1.00 0.00 C ATOM 208 CD GLN A 15 1.581 4.376 4.769 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.089 4.702 3.606 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 1.933 5.241 5.546 1.00 0.00 N flip ATOM 0 H GLN A 15 3.458 1.152 4.291 1.00 0.00 H new ATOM 0 HA GLN A 15 0.817 0.242 5.112 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.577 2.352 3.050 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.059 2.218 3.916 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.172 2.694 6.062 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.751 2.640 5.304 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.318 4.984 6.455 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.844 6.224 5.289 1.00 0.00 H new ATOM 219 N LEU A 16 1.974 -0.335 2.094 1.00 0.00 N ATOM 220 CA LEU A 16 1.719 -1.097 0.847 1.00 0.00 C ATOM 221 C LEU A 16 1.707 -2.594 1.162 1.00 0.00 C ATOM 222 O LEU A 16 0.800 -3.312 0.792 1.00 0.00 O ATOM 223 CB LEU A 16 2.851 -0.771 -0.145 1.00 0.00 C ATOM 224 CG LEU A 16 2.361 -0.819 -1.600 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.211 0.182 -1.822 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.536 -0.494 -2.547 1.00 0.00 C ATOM 0 H LEU A 16 2.901 0.086 2.157 1.00 0.00 H new ATOM 0 HA LEU A 16 0.755 -0.826 0.416 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.251 0.219 0.072 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.667 -1.481 -0.012 1.00 0.00 H new ATOM 0 HG LEU A 16 1.986 -1.820 -1.813 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.879 0.131 -2.859 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.380 -0.067 -1.163 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.559 1.191 -1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.191 -0.528 -3.580 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.918 0.502 -2.324 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.330 -1.227 -2.406 1.00 0.00 H new ATOM 238 N GLU A 17 2.710 -3.065 1.846 1.00 0.00 N ATOM 239 CA GLU A 17 2.757 -4.513 2.189 1.00 0.00 C ATOM 240 C GLU A 17 1.555 -4.833 3.070 1.00 0.00 C ATOM 241 O GLU A 17 1.133 -5.965 3.197 1.00 0.00 O ATOM 242 CB GLU A 17 4.041 -4.814 2.972 1.00 0.00 C ATOM 243 CG GLU A 17 5.273 -4.399 2.152 1.00 0.00 C ATOM 244 CD GLU A 17 6.449 -4.104 3.089 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.401 -4.867 3.072 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.375 -3.120 3.807 1.00 0.00 O ATOM 0 H GLU A 17 3.498 -2.512 2.182 1.00 0.00 H new ATOM 0 HA GLU A 17 2.739 -5.113 1.279 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.030 -4.279 3.922 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.092 -5.877 3.206 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.542 -5.194 1.456 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.043 -3.517 1.555 1.00 0.00 H new ATOM 253 N ASN A 18 1.020 -3.824 3.688 1.00 0.00 N ATOM 254 CA ASN A 18 -0.149 -4.008 4.593 1.00 0.00 C ATOM 255 C ASN A 18 -1.386 -4.440 3.779 1.00 0.00 C ATOM 256 O ASN A 18 -2.210 -5.196 4.256 1.00 0.00 O ATOM 257 CB ASN A 18 -0.399 -2.665 5.320 1.00 0.00 C ATOM 258 CG ASN A 18 -0.016 -2.752 6.790 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.612 -1.755 7.335 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -0.292 -3.735 7.448 1.00 0.00 N flip ATOM 0 H ASN A 18 1.347 -2.861 3.605 1.00 0.00 H new ATOM 0 HA ASN A 18 0.048 -4.791 5.325 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.177 -1.875 4.838 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.450 -2.391 5.232 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.786 -4.516 7.016 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.030 -3.779 8.433 1.00 0.00 H new ATOM 267 N TYR A 19 -1.528 -3.979 2.560 1.00 0.00 N ATOM 268 CA TYR A 19 -2.717 -4.388 1.745 1.00 0.00 C ATOM 269 C TYR A 19 -2.430 -5.724 1.064 1.00 0.00 C ATOM 270 O TYR A 19 -3.275 -6.282 0.392 1.00 0.00 O ATOM 271 CB TYR A 19 -3.013 -3.326 0.685 1.00 0.00 C ATOM 272 CG TYR A 19 -3.421 -2.043 1.367 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.731 -1.876 1.834 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.483 -1.025 1.538 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.098 -0.684 2.474 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.848 0.167 2.176 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.156 0.337 2.646 1.00 0.00 C ATOM 278 OH TYR A 19 -4.516 1.510 3.276 1.00 0.00 O ATOM 0 H TYR A 19 -0.879 -3.343 2.097 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.583 -4.489 2.399 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.132 -3.158 0.066 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.808 -3.668 0.022 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.457 -2.664 1.701 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.473 -1.156 1.178 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.108 -0.553 2.834 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.121 0.955 2.305 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.729 2.086 3.370 1.00 0.00 H new ATOM 288 N CYS A 20 -1.242 -6.243 1.235 1.00 0.00 N ATOM 289 CA CYS A 20 -0.885 -7.548 0.605 1.00 0.00 C ATOM 290 C CYS A 20 -0.963 -8.658 1.650 1.00 0.00 C ATOM 291 O CYS A 20 -0.670 -8.455 2.812 1.00 0.00 O ATOM 292 CB CYS A 20 0.532 -7.466 0.045 1.00 0.00 C ATOM 293 SG CYS A 20 1.104 -9.122 -0.400 1.00 0.00 S ATOM 0 H CYS A 20 -0.499 -5.815 1.788 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.583 -7.768 -0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.551 -6.816 -0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.201 -7.025 0.784 1.00 0.00 H new ATOM 298 N ASN A 21 -1.361 -9.831 1.245 1.00 0.00 N ATOM 299 CA ASN A 21 -1.467 -10.959 2.205 1.00 0.00 C ATOM 300 C ASN A 21 -0.092 -11.609 2.381 1.00 0.00 C ATOM 301 O ASN A 21 -0.017 -12.615 3.067 1.00 0.00 O ATOM 302 CB ASN A 21 -2.459 -11.982 1.651 1.00 0.00 C ATOM 303 CG ASN A 21 -2.231 -12.154 0.152 1.00 0.00 C ATOM 304 OD1 ASN A 21 -1.177 -11.828 -0.354 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.180 -12.659 -0.585 1.00 0.00 N ATOM 306 OXT ASN A 21 0.863 -11.089 1.827 1.00 0.00 O ATOM 0 H ASN A 21 -1.618 -10.056 0.284 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.814 -10.597 3.173 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.334 -12.938 2.160 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.481 -11.652 1.838 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.037 -12.780 -1.588 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.065 -12.933 -0.159 1.00 0.00 H new ATOM 314 N PHE B 22 12.328 1.479 -0.758 1.00 0.00 N ATOM 315 CA PHE B 22 11.402 1.868 -1.859 1.00 0.00 C ATOM 316 C PHE B 22 11.433 3.392 -2.024 1.00 0.00 C ATOM 317 O PHE B 22 11.749 4.116 -1.102 1.00 0.00 O ATOM 318 CB PHE B 22 9.976 1.399 -1.509 1.00 0.00 C ATOM 319 CG PHE B 22 9.190 1.132 -2.774 1.00 0.00 C ATOM 320 CD1 PHE B 22 8.362 2.125 -3.311 1.00 0.00 C ATOM 321 CD2 PHE B 22 9.293 -0.111 -3.408 1.00 0.00 C ATOM 322 CE1 PHE B 22 7.638 1.874 -4.483 1.00 0.00 C ATOM 323 CE2 PHE B 22 8.569 -0.362 -4.578 1.00 0.00 C ATOM 324 CZ PHE B 22 7.741 0.630 -5.116 1.00 0.00 C ATOM 0 HA PHE B 22 11.711 1.401 -2.794 1.00 0.00 H new ATOM 0 HB2 PHE B 22 10.021 0.495 -0.902 1.00 0.00 H new ATOM 0 HB3 PHE B 22 9.471 2.159 -0.912 1.00 0.00 H new ATOM 0 HD1 PHE B 22 8.282 3.084 -2.821 1.00 0.00 H new ATOM 0 HD2 PHE B 22 9.932 -0.877 -2.994 1.00 0.00 H new ATOM 0 HE1 PHE B 22 7.000 2.640 -4.898 1.00 0.00 H new ATOM 0 HE2 PHE B 22 8.649 -1.322 -5.067 1.00 0.00 H new ATOM 0 HZ PHE B 22 7.182 0.436 -6.019 1.00 0.00 H new ATOM 336 N VAL B 23 11.111 3.886 -3.189 1.00 0.00 N ATOM 337 CA VAL B 23 11.131 5.363 -3.393 1.00 0.00 C ATOM 338 C VAL B 23 9.888 5.985 -2.765 1.00 0.00 C ATOM 339 O VAL B 23 8.860 5.352 -2.637 1.00 0.00 O ATOM 340 CB VAL B 23 11.140 5.689 -4.887 1.00 0.00 C ATOM 341 CG1 VAL B 23 9.820 5.240 -5.520 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.296 7.203 -5.061 1.00 0.00 C ATOM 0 H VAL B 23 10.837 3.336 -4.003 1.00 0.00 H new ATOM 0 HA VAL B 23 12.029 5.766 -2.925 1.00 0.00 H new ATOM 0 HB VAL B 23 11.966 5.169 -5.372 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.829 5.474 -6.585 1.00 0.00 H new ATOM 0 HG12 VAL B 23 9.699 4.165 -5.385 1.00 0.00 H new ATOM 0 HG13 VAL B 23 8.991 5.761 -5.041 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.304 7.448 -6.123 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.463 7.713 -4.577 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.233 7.527 -4.607 1.00 0.00 H new ATOM 352 N ASN B 24 9.974 7.230 -2.381 1.00 0.00 N ATOM 353 CA ASN B 24 8.807 7.922 -1.768 1.00 0.00 C ATOM 354 C ASN B 24 8.174 8.845 -2.819 1.00 0.00 C ATOM 355 O ASN B 24 8.553 9.990 -2.967 1.00 0.00 O ATOM 356 CB ASN B 24 9.287 8.744 -0.560 1.00 0.00 C ATOM 357 CG ASN B 24 10.571 8.133 0.012 1.00 0.00 C ATOM 358 OD1 ASN B 24 11.607 8.165 -0.622 1.00 0.00 O ATOM 359 ND2 ASN B 24 10.545 7.575 1.191 1.00 0.00 N ATOM 0 H ASN B 24 10.814 7.803 -2.468 1.00 0.00 H new ATOM 0 HA ASN B 24 8.067 7.196 -1.432 1.00 0.00 H new ATOM 0 HB2 ASN B 24 9.468 9.776 -0.861 1.00 0.00 H new ATOM 0 HB3 ASN B 24 8.512 8.766 0.206 1.00 0.00 H new ATOM 0 HD21 ASN B 24 11.394 7.166 1.580 1.00 0.00 H new ATOM 0 HD22 ASN B 24 9.675 7.548 1.723 1.00 0.00 H new ATOM 366 N GLN B 25 7.220 8.347 -3.555 1.00 0.00 N ATOM 367 CA GLN B 25 6.556 9.174 -4.608 1.00 0.00 C ATOM 368 C GLN B 25 5.043 8.949 -4.571 1.00 0.00 C ATOM 369 O GLN B 25 4.570 7.871 -4.269 1.00 0.00 O ATOM 370 CB GLN B 25 7.098 8.761 -5.979 1.00 0.00 C ATOM 371 CG GLN B 25 6.684 9.787 -7.033 1.00 0.00 C ATOM 372 CD GLN B 25 5.207 9.611 -7.360 1.00 0.00 C ATOM 373 OE1 GLN B 25 4.426 10.533 -7.231 1.00 0.00 O ATOM 374 NE2 GLN B 25 4.792 8.453 -7.784 1.00 0.00 N ATOM 0 H GLN B 25 6.867 7.394 -3.473 1.00 0.00 H new ATOM 0 HA GLN B 25 6.763 10.229 -4.427 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.185 8.683 -5.942 1.00 0.00 H new ATOM 0 HB3 GLN B 25 6.717 7.776 -6.249 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.868 10.796 -6.665 1.00 0.00 H new ATOM 0 HG3 GLN B 25 7.284 9.661 -7.934 1.00 0.00 H new ATOM 0 HE21 GLN B 25 5.452 7.682 -7.890 1.00 0.00 H new ATOM 0 HE22 GLN B 25 3.807 8.316 -8.010 1.00 0.00 H new ATOM 383 N HIS B 26 4.278 9.969 -4.873 1.00 0.00 N ATOM 384 CA HIS B 26 2.797 9.824 -4.852 1.00 0.00 C ATOM 385 C HIS B 26 2.355 8.906 -5.993 1.00 0.00 C ATOM 386 O HIS B 26 2.426 9.267 -7.151 1.00 0.00 O ATOM 387 CB HIS B 26 2.146 11.196 -5.056 1.00 0.00 C ATOM 388 CG HIS B 26 2.664 12.182 -4.044 1.00 0.00 C ATOM 389 ND1 HIS B 26 3.913 12.711 -3.832 1.00 0.00 N flip ATOM 390 CD2 HIS B 26 1.837 12.770 -3.095 1.00 0.00 C flip ATOM 391 CE1 HIS B 26 3.862 13.612 -2.774 1.00 0.00 C flip ATOM 392 NE2 HIS B 26 2.592 13.612 -2.364 1.00 0.00 N flip ATOM 0 H HIS B 26 4.619 10.895 -5.133 1.00 0.00 H new ATOM 0 HA HIS B 26 2.495 9.402 -3.893 1.00 0.00 H new ATOM 0 HB2 HIS B 26 2.353 11.557 -6.063 1.00 0.00 H new ATOM 0 HB3 HIS B 26 1.063 11.108 -4.966 1.00 0.00 H new ATOM 0 HD2 HIS B 26 0.781 12.585 -2.967 1.00 0.00 H new ATOM 0 HE1 HIS B 26 4.679 14.191 -2.369 1.00 0.00 H new ATOM 0 HE2 HIS B 26 2.238 14.179 -1.594 1.00 0.00 H new ATOM 401 N LEU B 27 1.895 7.724 -5.683 1.00 0.00 N ATOM 402 CA LEU B 27 1.446 6.792 -6.754 1.00 0.00 C ATOM 403 C LEU B 27 -0.053 6.962 -6.993 1.00 0.00 C ATOM 404 O LEU B 27 -0.810 7.264 -6.093 1.00 0.00 O ATOM 405 CB LEU B 27 1.698 5.349 -6.327 1.00 0.00 C ATOM 406 CG LEU B 27 3.116 5.189 -5.762 1.00 0.00 C ATOM 407 CD1 LEU B 27 3.206 3.876 -4.988 1.00 0.00 C ATOM 408 CD2 LEU B 27 4.123 5.165 -6.911 1.00 0.00 C ATOM 0 H LEU B 27 1.811 7.364 -4.732 1.00 0.00 H new ATOM 0 HA LEU B 27 2.002 7.017 -7.664 1.00 0.00 H new ATOM 0 HB2 LEU B 27 0.966 5.054 -5.575 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.564 4.684 -7.180 1.00 0.00 H new ATOM 0 HG LEU B 27 3.339 6.024 -5.098 1.00 0.00 H new ATOM 0 HD11 LEU B 27 4.212 3.759 -4.585 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.486 3.886 -4.169 1.00 0.00 H new ATOM 0 HD13 LEU B 27 2.984 3.044 -5.656 1.00 0.00 H new ATOM 0 HD21 LEU B 27 5.130 5.051 -6.510 1.00 0.00 H new ATOM 0 HD22 LEU B 27 3.900 4.328 -7.573 1.00 0.00 H new ATOM 0 HD23 LEU B 27 4.059 6.098 -7.471 1.00 0.00 H new ATOM 420 N CYS B 28 -0.481 6.738 -8.199 1.00 0.00 N ATOM 421 CA CYS B 28 -1.925 6.852 -8.532 1.00 0.00 C ATOM 422 C CYS B 28 -2.197 6.000 -9.772 1.00 0.00 C ATOM 423 O CYS B 28 -1.310 5.350 -10.289 1.00 0.00 O ATOM 424 CB CYS B 28 -2.279 8.310 -8.826 1.00 0.00 C ATOM 425 SG CYS B 28 -1.855 9.346 -7.404 1.00 0.00 S ATOM 0 H CYS B 28 0.118 6.476 -8.982 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.530 6.508 -7.693 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.741 8.653 -9.710 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -3.343 8.398 -9.046 1.00 0.00 H new ATOM 430 N GLY B 29 -3.405 5.991 -10.259 1.00 0.00 N ATOM 431 CA GLY B 29 -3.700 5.171 -11.467 1.00 0.00 C ATOM 432 C GLY B 29 -3.188 3.748 -11.251 1.00 0.00 C ATOM 433 O GLY B 29 -3.240 3.217 -10.160 1.00 0.00 O ATOM 0 H GLY B 29 -4.195 6.511 -9.878 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -4.773 5.158 -11.658 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -3.225 5.611 -12.344 1.00 0.00 H new ATOM 437 N SER B 30 -2.696 3.127 -12.283 1.00 0.00 N ATOM 438 CA SER B 30 -2.183 1.736 -12.136 1.00 0.00 C ATOM 439 C SER B 30 -0.809 1.757 -11.457 1.00 0.00 C ATOM 440 O SER B 30 -0.369 0.767 -10.908 1.00 0.00 O ATOM 441 CB SER B 30 -2.068 1.081 -13.513 1.00 0.00 C ATOM 442 OG SER B 30 -3.197 1.441 -14.299 1.00 0.00 O ATOM 0 H SER B 30 -2.626 3.520 -13.222 1.00 0.00 H new ATOM 0 HA SER B 30 -2.876 1.162 -11.521 1.00 0.00 H new ATOM 0 HB2 SER B 30 -1.150 1.402 -14.006 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.013 -0.003 -13.410 1.00 0.00 H new ATOM 0 HG SER B 30 -3.126 1.024 -15.183 1.00 0.00 H new ATOM 448 N ASP B 31 -0.128 2.877 -11.478 1.00 0.00 N ATOM 449 CA ASP B 31 1.213 2.945 -10.816 1.00 0.00 C ATOM 450 C ASP B 31 1.102 2.336 -9.419 1.00 0.00 C ATOM 451 O ASP B 31 1.776 1.384 -9.081 1.00 0.00 O ATOM 452 CB ASP B 31 1.656 4.406 -10.691 1.00 0.00 C ATOM 453 CG ASP B 31 1.542 5.097 -12.052 1.00 0.00 C ATOM 454 OD1 ASP B 31 0.496 4.980 -12.668 1.00 0.00 O ATOM 455 OD2 ASP B 31 2.503 5.732 -12.454 1.00 0.00 O ATOM 0 H ASP B 31 -0.439 3.741 -11.921 1.00 0.00 H new ATOM 0 HA ASP B 31 1.943 2.397 -11.411 1.00 0.00 H new ATOM 0 HB2 ASP B 31 1.037 4.922 -9.957 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.684 4.455 -10.332 1.00 0.00 H new ATOM 460 N LEU B 32 0.234 2.879 -8.619 1.00 0.00 N ATOM 461 CA LEU B 32 0.031 2.351 -7.245 1.00 0.00 C ATOM 462 C LEU B 32 -0.187 0.839 -7.320 1.00 0.00 C ATOM 463 O LEU B 32 0.512 0.069 -6.693 1.00 0.00 O ATOM 464 CB LEU B 32 -1.206 3.032 -6.662 1.00 0.00 C ATOM 465 CG LEU B 32 -1.619 2.379 -5.347 1.00 0.00 C ATOM 466 CD1 LEU B 32 -0.423 2.312 -4.392 1.00 0.00 C ATOM 467 CD2 LEU B 32 -2.726 3.221 -4.722 1.00 0.00 C ATOM 0 H LEU B 32 -0.352 3.678 -8.862 1.00 0.00 H new ATOM 0 HA LEU B 32 0.898 2.550 -6.615 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -1.000 4.090 -6.498 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -2.028 2.974 -7.375 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.972 1.364 -5.532 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.730 1.844 -3.457 1.00 0.00 H new ATOM 0 HD12 LEU B 32 0.374 1.724 -4.848 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -0.061 3.320 -4.191 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.037 2.771 -3.779 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -2.356 4.230 -4.538 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.577 3.265 -5.401 1.00 0.00 H new ATOM 479 N VAL B 33 -1.148 0.409 -8.093 1.00 0.00 N ATOM 480 CA VAL B 33 -1.405 -1.052 -8.218 1.00 0.00 C ATOM 481 C VAL B 33 -0.104 -1.762 -8.533 1.00 0.00 C ATOM 482 O VAL B 33 0.333 -2.640 -7.815 1.00 0.00 O ATOM 483 CB VAL B 33 -2.371 -1.313 -9.380 1.00 0.00 C ATOM 484 CG1 VAL B 33 -2.317 -2.800 -9.784 1.00 0.00 C ATOM 485 CG2 VAL B 33 -3.783 -0.942 -8.950 1.00 0.00 C ATOM 0 H VAL B 33 -1.765 1.007 -8.642 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.831 -1.415 -7.283 1.00 0.00 H new ATOM 0 HB VAL B 33 -2.081 -0.706 -10.238 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -3.006 -2.978 -10.610 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.304 -3.056 -10.095 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -2.603 -3.419 -8.933 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.474 -1.126 -9.773 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -4.073 -1.547 -8.091 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.815 0.113 -8.678 1.00 0.00 H new ATOM 495 N GLU B 34 0.491 -1.400 -9.635 1.00 0.00 N ATOM 496 CA GLU B 34 1.747 -2.043 -10.069 1.00 0.00 C ATOM 497 C GLU B 34 2.646 -2.249 -8.854 1.00 0.00 C ATOM 498 O GLU B 34 3.225 -3.298 -8.669 1.00 0.00 O ATOM 499 CB GLU B 34 2.426 -1.136 -11.095 1.00 0.00 C ATOM 500 CG GLU B 34 1.902 -1.443 -12.503 1.00 0.00 C ATOM 501 CD GLU B 34 2.583 -0.519 -13.515 1.00 0.00 C ATOM 502 OE1 GLU B 34 3.116 -1.029 -14.487 1.00 0.00 O ATOM 503 OE2 GLU B 34 2.560 0.682 -13.301 1.00 0.00 O ATOM 0 H GLU B 34 0.147 -0.671 -10.260 1.00 0.00 H new ATOM 0 HA GLU B 34 1.549 -3.013 -10.524 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.237 -0.091 -10.849 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.506 -1.281 -11.061 1.00 0.00 H new ATOM 0 HG2 GLU B 34 2.099 -2.485 -12.756 1.00 0.00 H new ATOM 0 HG3 GLU B 34 0.821 -1.305 -12.538 1.00 0.00 H new ATOM 510 N ALA B 35 2.737 -1.263 -8.008 1.00 0.00 N ATOM 511 CA ALA B 35 3.568 -1.420 -6.794 1.00 0.00 C ATOM 512 C ALA B 35 3.082 -2.658 -6.047 1.00 0.00 C ATOM 513 O ALA B 35 3.807 -3.608 -5.884 1.00 0.00 O ATOM 514 CB ALA B 35 3.422 -0.173 -5.919 1.00 0.00 C ATOM 0 H ALA B 35 2.272 -0.360 -8.108 1.00 0.00 H new ATOM 0 HA ALA B 35 4.620 -1.538 -7.054 1.00 0.00 H new ATOM 0 HB1 ALA B 35 4.033 -0.284 -5.023 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.752 0.703 -6.477 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.377 -0.049 -5.633 1.00 0.00 H new ATOM 520 N LEU B 36 1.851 -2.680 -5.622 1.00 0.00 N ATOM 521 CA LEU B 36 1.346 -3.893 -4.924 1.00 0.00 C ATOM 522 C LEU B 36 1.656 -5.105 -5.790 1.00 0.00 C ATOM 523 O LEU B 36 2.207 -6.087 -5.335 1.00 0.00 O ATOM 524 CB LEU B 36 -0.165 -3.789 -4.732 1.00 0.00 C ATOM 525 CG LEU B 36 -0.490 -2.691 -3.706 1.00 0.00 C ATOM 526 CD1 LEU B 36 -1.918 -2.198 -3.918 1.00 0.00 C ATOM 527 CD2 LEU B 36 -0.378 -3.255 -2.289 1.00 0.00 C ATOM 0 H LEU B 36 1.179 -1.920 -5.726 1.00 0.00 H new ATOM 0 HA LEU B 36 1.823 -3.986 -3.948 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.646 -3.563 -5.684 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.563 -4.745 -4.392 1.00 0.00 H new ATOM 0 HG LEU B 36 0.214 -1.869 -3.836 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.146 -1.420 -3.190 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -2.017 -1.793 -4.925 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -2.612 -3.029 -3.791 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.609 -2.472 -1.567 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -1.081 -4.079 -2.169 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.637 -3.616 -2.120 1.00 0.00 H new ATOM 539 N TYR B 37 1.329 -5.032 -7.049 1.00 0.00 N ATOM 540 CA TYR B 37 1.632 -6.166 -7.953 1.00 0.00 C ATOM 541 C TYR B 37 3.122 -6.483 -7.806 1.00 0.00 C ATOM 542 O TYR B 37 3.565 -7.594 -8.015 1.00 0.00 O ATOM 543 CB TYR B 37 1.307 -5.757 -9.395 1.00 0.00 C ATOM 544 CG TYR B 37 1.219 -6.987 -10.268 1.00 0.00 C ATOM 545 CD1 TYR B 37 -0.022 -7.588 -10.510 1.00 0.00 C ATOM 546 CD2 TYR B 37 2.380 -7.528 -10.834 1.00 0.00 C ATOM 547 CE1 TYR B 37 -0.103 -8.729 -11.318 1.00 0.00 C ATOM 548 CE2 TYR B 37 2.299 -8.668 -11.643 1.00 0.00 C ATOM 549 CZ TYR B 37 1.058 -9.269 -11.884 1.00 0.00 C ATOM 550 OH TYR B 37 0.979 -10.393 -12.680 1.00 0.00 O ATOM 0 H TYR B 37 0.866 -4.236 -7.487 1.00 0.00 H new ATOM 0 HA TYR B 37 1.038 -7.045 -7.704 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.364 -5.211 -9.424 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.077 -5.085 -9.774 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -0.918 -7.171 -10.073 1.00 0.00 H new ATOM 0 HD2 TYR B 37 3.338 -7.066 -10.647 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -1.061 -9.192 -11.504 1.00 0.00 H new ATOM 0 HE2 TYR B 37 3.194 -9.084 -12.081 1.00 0.00 H new ATOM 0 HH TYR B 37 1.875 -10.636 -12.993 1.00 0.00 H new ATOM 560 N LEU B 38 3.888 -5.496 -7.421 1.00 0.00 N ATOM 561 CA LEU B 38 5.347 -5.683 -7.215 1.00 0.00 C ATOM 562 C LEU B 38 5.579 -6.208 -5.787 1.00 0.00 C ATOM 563 O LEU B 38 6.065 -7.303 -5.579 1.00 0.00 O ATOM 564 CB LEU B 38 6.013 -4.307 -7.397 1.00 0.00 C ATOM 565 CG LEU B 38 7.440 -4.437 -7.941 1.00 0.00 C ATOM 566 CD1 LEU B 38 7.413 -4.652 -9.456 1.00 0.00 C ATOM 567 CD2 LEU B 38 8.191 -3.140 -7.640 1.00 0.00 C ATOM 0 H LEU B 38 3.553 -4.550 -7.238 1.00 0.00 H new ATOM 0 HA LEU B 38 5.767 -6.398 -7.922 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.417 -3.701 -8.080 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.034 -3.783 -6.441 1.00 0.00 H new ATOM 0 HG LEU B 38 7.931 -5.289 -7.470 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.433 -4.743 -9.829 1.00 0.00 H new ATOM 0 HD12 LEU B 38 6.861 -5.564 -9.684 1.00 0.00 H new ATOM 0 HD13 LEU B 38 6.926 -3.803 -9.935 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.210 -3.213 -8.020 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.683 -2.305 -8.122 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.216 -2.976 -6.563 1.00 0.00 H new ATOM 579 N VAL B 39 5.222 -5.416 -4.810 1.00 0.00 N ATOM 580 CA VAL B 39 5.390 -5.811 -3.382 1.00 0.00 C ATOM 581 C VAL B 39 4.745 -7.174 -3.134 1.00 0.00 C ATOM 582 O VAL B 39 5.367 -8.090 -2.633 1.00 0.00 O ATOM 583 CB VAL B 39 4.695 -4.757 -2.504 1.00 0.00 C ATOM 584 CG1 VAL B 39 4.938 -5.037 -1.026 1.00 0.00 C ATOM 585 CG2 VAL B 39 5.246 -3.378 -2.832 1.00 0.00 C ATOM 0 H VAL B 39 4.812 -4.492 -4.946 1.00 0.00 H new ATOM 0 HA VAL B 39 6.451 -5.874 -3.141 1.00 0.00 H new ATOM 0 HB VAL B 39 3.625 -4.798 -2.706 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.437 -4.278 -0.425 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.543 -6.021 -0.772 1.00 0.00 H new ATOM 0 HG13 VAL B 39 6.009 -5.012 -0.822 1.00 0.00 H new ATOM 0 HG21 VAL B 39 4.753 -2.632 -2.209 1.00 0.00 H new ATOM 0 HG22 VAL B 39 6.319 -3.360 -2.640 1.00 0.00 H new ATOM 0 HG23 VAL B 39 5.062 -3.153 -3.883 1.00 0.00 H new ATOM 595 N CYS B 40 3.493 -7.301 -3.457 1.00 0.00 N ATOM 596 CA CYS B 40 2.779 -8.584 -3.219 1.00 0.00 C ATOM 597 C CYS B 40 3.221 -9.642 -4.240 1.00 0.00 C ATOM 598 O CYS B 40 3.233 -10.821 -3.956 1.00 0.00 O ATOM 599 CB CYS B 40 1.270 -8.320 -3.337 1.00 0.00 C ATOM 600 SG CYS B 40 0.341 -9.429 -2.246 1.00 0.00 S ATOM 0 H CYS B 40 2.927 -6.565 -3.880 1.00 0.00 H new ATOM 0 HA CYS B 40 3.015 -8.964 -2.225 1.00 0.00 H new ATOM 0 HB2 CYS B 40 1.055 -7.283 -3.078 1.00 0.00 H new ATOM 0 HB3 CYS B 40 0.950 -8.464 -4.369 1.00 0.00 H new ATOM 605 N GLY B 41 3.588 -9.244 -5.421 1.00 0.00 N ATOM 606 CA GLY B 41 4.022 -10.252 -6.429 1.00 0.00 C ATOM 607 C GLY B 41 2.994 -11.388 -6.500 1.00 0.00 C ATOM 608 O GLY B 41 1.850 -11.182 -6.854 1.00 0.00 O ATOM 0 H GLY B 41 3.608 -8.273 -5.734 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.126 -9.781 -7.407 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.001 -10.650 -6.161 1.00 0.00 H new ATOM 612 N GLU B 42 3.398 -12.588 -6.175 1.00 0.00 N ATOM 613 CA GLU B 42 2.453 -13.745 -6.233 1.00 0.00 C ATOM 614 C GLU B 42 1.616 -13.839 -4.950 1.00 0.00 C ATOM 615 O GLU B 42 0.641 -14.561 -4.893 1.00 0.00 O ATOM 616 CB GLU B 42 3.249 -15.036 -6.415 1.00 0.00 C ATOM 617 CG GLU B 42 4.350 -14.816 -7.453 1.00 0.00 C ATOM 618 CD GLU B 42 5.071 -16.139 -7.722 1.00 0.00 C ATOM 619 OE1 GLU B 42 4.728 -17.118 -7.079 1.00 0.00 O ATOM 620 OE2 GLU B 42 5.953 -16.150 -8.564 1.00 0.00 O ATOM 0 H GLU B 42 4.344 -12.818 -5.871 1.00 0.00 H new ATOM 0 HA GLU B 42 1.776 -13.597 -7.074 1.00 0.00 H new ATOM 0 HB2 GLU B 42 3.687 -15.343 -5.465 1.00 0.00 H new ATOM 0 HB3 GLU B 42 2.588 -15.841 -6.736 1.00 0.00 H new ATOM 0 HG2 GLU B 42 3.921 -14.429 -8.377 1.00 0.00 H new ATOM 0 HG3 GLU B 42 5.059 -14.070 -7.094 1.00 0.00 H new ATOM 627 N ARG B 43 1.987 -13.134 -3.918 1.00 0.00 N ATOM 628 CA ARG B 43 1.201 -13.215 -2.648 1.00 0.00 C ATOM 629 C ARG B 43 -0.251 -12.799 -2.907 1.00 0.00 C ATOM 630 O ARG B 43 -1.165 -13.253 -2.248 1.00 0.00 O ATOM 631 CB ARG B 43 1.818 -12.293 -1.588 1.00 0.00 C ATOM 632 CG ARG B 43 3.063 -12.936 -0.978 1.00 0.00 C ATOM 633 CD ARG B 43 3.587 -12.050 0.161 1.00 0.00 C ATOM 634 NE ARG B 43 5.034 -12.323 0.374 1.00 0.00 N ATOM 635 CZ ARG B 43 5.681 -11.710 1.327 1.00 0.00 C ATOM 636 NH1 ARG B 43 6.951 -11.946 1.511 1.00 0.00 N ATOM 637 NH2 ARG B 43 5.057 -10.859 2.095 1.00 0.00 N ATOM 0 H ARG B 43 2.793 -12.509 -3.895 1.00 0.00 H new ATOM 0 HA ARG B 43 1.223 -14.243 -2.285 1.00 0.00 H new ATOM 0 HB2 ARG B 43 2.080 -11.336 -2.038 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.087 -12.088 -0.806 1.00 0.00 H new ATOM 0 HG2 ARG B 43 2.825 -13.930 -0.600 1.00 0.00 H new ATOM 0 HG3 ARG B 43 3.832 -13.061 -1.740 1.00 0.00 H new ATOM 0 HD2 ARG B 43 3.436 -10.998 -0.083 1.00 0.00 H new ATOM 0 HD3 ARG B 43 3.030 -12.248 1.077 1.00 0.00 H new ATOM 0 HE ARG B 43 5.521 -12.990 -0.225 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.439 -12.610 0.910 1.00 0.00 H new ATOM 0 HH12 ARG B 43 7.456 -11.466 2.256 1.00 0.00 H new ATOM 0 HH21 ARG B 43 4.065 -10.674 1.950 1.00 0.00 H new ATOM 0 HH22 ARG B 43 5.562 -10.379 2.840 1.00 0.00 H new ATOM 651 N GLY B 44 -0.467 -11.942 -3.862 1.00 0.00 N ATOM 652 CA GLY B 44 -1.861 -11.492 -4.170 1.00 0.00 C ATOM 653 C GLY B 44 -2.260 -10.358 -3.220 1.00 0.00 C ATOM 654 O GLY B 44 -2.140 -10.476 -2.015 1.00 0.00 O ATOM 0 H GLY B 44 0.260 -11.530 -4.447 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -1.924 -11.152 -5.204 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.554 -12.327 -4.066 1.00 0.00 H new ATOM 658 N TYR B 45 -2.731 -9.254 -3.755 1.00 0.00 N ATOM 659 CA TYR B 45 -3.139 -8.096 -2.899 1.00 0.00 C ATOM 660 C TYR B 45 -4.603 -7.761 -3.164 1.00 0.00 C ATOM 661 O TYR B 45 -5.238 -8.341 -4.023 1.00 0.00 O ATOM 662 CB TYR B 45 -2.277 -6.876 -3.245 1.00 0.00 C ATOM 663 CG TYR B 45 -2.426 -6.557 -4.711 1.00 0.00 C ATOM 664 CD1 TYR B 45 -3.220 -5.483 -5.126 1.00 0.00 C ATOM 665 CD2 TYR B 45 -1.760 -7.337 -5.653 1.00 0.00 C ATOM 666 CE1 TYR B 45 -3.345 -5.192 -6.487 1.00 0.00 C ATOM 667 CE2 TYR B 45 -1.884 -7.051 -7.017 1.00 0.00 C ATOM 668 CZ TYR B 45 -2.677 -5.977 -7.435 1.00 0.00 C ATOM 669 OH TYR B 45 -2.801 -5.693 -8.780 1.00 0.00 O ATOM 0 H TYR B 45 -2.850 -9.107 -4.757 1.00 0.00 H new ATOM 0 HA TYR B 45 -3.004 -8.357 -1.849 1.00 0.00 H new ATOM 0 HB2 TYR B 45 -2.581 -6.020 -2.643 1.00 0.00 H new ATOM 0 HB3 TYR B 45 -1.232 -7.077 -3.010 1.00 0.00 H new ATOM 0 HD1 TYR B 45 -3.736 -4.879 -4.395 1.00 0.00 H new ATOM 0 HD2 TYR B 45 -1.146 -8.165 -5.330 1.00 0.00 H new ATOM 0 HE1 TYR B 45 -3.957 -4.362 -6.808 1.00 0.00 H new ATOM 0 HE2 TYR B 45 -1.368 -7.658 -7.746 1.00 0.00 H new ATOM 0 HH TYR B 45 -3.680 -5.293 -8.950 1.00 0.00 H new ATOM 679 N PHE B 46 -5.136 -6.821 -2.429 1.00 0.00 N ATOM 680 CA PHE B 46 -6.564 -6.414 -2.615 1.00 0.00 C ATOM 681 C PHE B 46 -6.613 -4.918 -2.914 1.00 0.00 C ATOM 682 O PHE B 46 -6.228 -4.101 -2.101 1.00 0.00 O ATOM 683 CB PHE B 46 -7.349 -6.709 -1.334 1.00 0.00 C ATOM 684 CG PHE B 46 -6.873 -8.014 -0.741 1.00 0.00 C ATOM 685 CD1 PHE B 46 -5.905 -8.012 0.270 1.00 0.00 C ATOM 686 CD2 PHE B 46 -7.399 -9.226 -1.204 1.00 0.00 C ATOM 687 CE1 PHE B 46 -5.464 -9.222 0.819 1.00 0.00 C ATOM 688 CE2 PHE B 46 -6.958 -10.436 -0.655 1.00 0.00 C ATOM 689 CZ PHE B 46 -5.990 -10.434 0.357 1.00 0.00 C ATOM 0 H PHE B 46 -4.639 -6.311 -1.699 1.00 0.00 H new ATOM 0 HA PHE B 46 -7.006 -6.971 -3.441 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -7.212 -5.900 -0.617 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -8.415 -6.764 -1.553 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -5.498 -7.077 0.627 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -8.145 -9.228 -1.985 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -4.717 -9.220 1.599 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -7.364 -11.371 -1.012 1.00 0.00 H new ATOM 0 HZ PHE B 46 -5.650 -11.367 0.781 1.00 0.00 H new ATOM 699 N TYR B 47 -7.080 -4.556 -4.079 1.00 0.00 N ATOM 700 CA TYR B 47 -7.158 -3.111 -4.458 1.00 0.00 C ATOM 701 C TYR B 47 -8.562 -2.790 -4.976 1.00 0.00 C ATOM 702 O TYR B 47 -8.943 -3.197 -6.055 1.00 0.00 O ATOM 703 CB TYR B 47 -6.137 -2.825 -5.561 1.00 0.00 C ATOM 704 CG TYR B 47 -6.165 -1.355 -5.894 1.00 0.00 C ATOM 705 CD1 TYR B 47 -5.429 -0.448 -5.121 1.00 0.00 C ATOM 706 CD2 TYR B 47 -6.931 -0.895 -6.972 1.00 0.00 C ATOM 707 CE1 TYR B 47 -5.460 0.913 -5.425 1.00 0.00 C ATOM 708 CE2 TYR B 47 -6.960 0.470 -7.278 1.00 0.00 C ATOM 709 CZ TYR B 47 -6.224 1.375 -6.504 1.00 0.00 C ATOM 710 OH TYR B 47 -6.252 2.722 -6.804 1.00 0.00 O ATOM 0 H TYR B 47 -7.414 -5.204 -4.792 1.00 0.00 H new ATOM 0 HA TYR B 47 -6.944 -2.494 -3.585 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -5.139 -3.117 -5.234 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.367 -3.415 -6.448 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -4.838 -0.802 -4.290 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -7.500 -1.594 -7.567 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -4.894 1.612 -4.827 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -7.550 0.825 -8.110 1.00 0.00 H new ATOM 0 HH TYR B 47 -6.829 2.872 -7.582 1.00 0.00 H new