USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 345 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= 0.333 K(o=-11,f=-13) USER MOD Set 1.2: A 15 GLN : amide:sc= -12.7! C(o=-11!,f=-12!) USER MOD Set 1.3: A 19 TYR OH : rot 166:sc= 1.06 USER MOD Single : A 8 THR OG1 : rot -89:sc= -1.97! USER MOD Single : A 9 SER OG : rot 100:sc= 0.698 USER MOD Single : A 12 SER OG : rot 178:sc= 0.963 USER MOD Single : A 14 TYR OH : rot 8:sc= 1.82 USER MOD Single : A 18 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.036) USER MOD Single : A 21 ASN : amide:sc= -2.29! C(o=-2.3!,f=-13!) USER MOD Single : B 1 PHE N :NH3+ -118:sc= 1.25 (180deg=0.0725) USER MOD Single : B 3 ASN : amide:sc= -3.31! C(o=-3.3!,f=-4!) USER MOD Single : B 4 GLN : amide:sc= -4.49 K(o=-4.5,f=-13!) USER MOD Single : B 5 HIS : no HE2:sc= 0.229! C(o=0.23!,f=-4!) USER MOD Single : B 10 HIS : no HD1:sc= -2.43! C(o=-2.4!,f=-2.8!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -154:sc= 1.48 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -0.492 -5.290 -2.869 1.00 1.25 N ATOM 9 CA ILE A 2 0.078 -4.498 -1.713 1.00 0.67 C ATOM 10 C ILE A 2 1.252 -5.120 -0.917 1.00 0.46 C ATOM 11 O ILE A 2 2.364 -4.648 -1.043 1.00 0.41 O ATOM 12 CB ILE A 2 -1.152 -4.122 -0.733 1.00 1.16 C ATOM 13 CG1 ILE A 2 -0.642 -3.032 0.264 1.00 0.30 C ATOM 14 CG2 ILE A 2 -1.756 -5.297 0.080 1.00 2.55 C ATOM 15 CD1 ILE A 2 -1.686 -2.645 1.374 1.00 0.27 C ATOM 0 HA ILE A 2 0.555 -3.626 -2.161 1.00 0.67 H new ATOM 0 HB ILE A 2 -1.962 -3.782 -1.379 1.00 1.16 H new ATOM 0 HG12 ILE A 2 0.268 -3.391 0.745 1.00 0.30 H new ATOM 0 HG13 ILE A 2 -0.375 -2.137 -0.297 1.00 0.30 H new ATOM 0 HG21 ILE A 2 -2.572 -4.928 0.701 1.00 2.55 H new ATOM 0 HG22 ILE A 2 -2.135 -6.056 -0.604 1.00 2.55 H new ATOM 0 HG23 ILE A 2 -0.985 -5.734 0.715 1.00 2.55 H new ATOM 0 HD11 ILE A 2 -1.258 -1.884 2.026 1.00 0.27 H new ATOM 0 HD12 ILE A 2 -2.589 -2.255 0.904 1.00 0.27 H new ATOM 0 HD13 ILE A 2 -1.936 -3.528 1.962 1.00 0.27 H new ATOM 27 N VAL A 3 1.034 -6.139 -0.140 1.00 0.43 N ATOM 28 CA VAL A 3 2.164 -6.752 0.650 1.00 0.32 C ATOM 29 C VAL A 3 3.401 -7.072 -0.230 1.00 0.36 C ATOM 30 O VAL A 3 4.361 -6.325 -0.187 1.00 0.28 O ATOM 31 CB VAL A 3 1.579 -8.023 1.374 1.00 0.31 C ATOM 32 CG1 VAL A 3 0.683 -7.509 2.527 1.00 0.79 C ATOM 33 CG2 VAL A 3 0.621 -8.836 0.488 1.00 0.30 C ATOM 0 H VAL A 3 0.125 -6.584 -0.009 1.00 0.43 H new ATOM 0 HA VAL A 3 2.541 -6.043 1.387 1.00 0.32 H new ATOM 0 HB VAL A 3 2.424 -8.644 1.670 1.00 0.31 H new ATOM 0 HG11 VAL A 3 0.254 -8.357 3.060 1.00 0.79 H new ATOM 0 HG12 VAL A 3 1.282 -6.913 3.216 1.00 0.79 H new ATOM 0 HG13 VAL A 3 -0.119 -6.894 2.118 1.00 0.79 H new ATOM 0 HG21 VAL A 3 0.253 -9.698 1.045 1.00 0.30 H new ATOM 0 HG22 VAL A 3 -0.220 -8.210 0.191 1.00 0.30 H new ATOM 0 HG23 VAL A 3 1.150 -9.178 -0.402 1.00 0.30 H new ATOM 43 N GLU A 4 3.393 -8.123 -1.005 1.00 0.61 N ATOM 44 CA GLU A 4 4.603 -8.397 -1.852 1.00 0.70 C ATOM 45 C GLU A 4 4.613 -7.260 -2.898 1.00 1.12 C ATOM 46 O GLU A 4 3.711 -7.169 -3.711 1.00 2.84 O ATOM 47 CB GLU A 4 4.470 -9.782 -2.545 1.00 0.59 C ATOM 48 CG GLU A 4 5.715 -9.965 -3.528 1.00 1.93 C ATOM 49 CD GLU A 4 7.040 -9.823 -2.810 1.00 3.44 C ATOM 50 OE1 GLU A 4 7.154 -10.394 -1.749 1.00 3.77 O ATOM 51 OE2 GLU A 4 7.909 -9.134 -3.306 1.00 4.68 O ATOM 0 H GLU A 4 2.627 -8.791 -1.092 1.00 0.61 H new ATOM 0 HA GLU A 4 5.524 -8.425 -1.270 1.00 0.70 H new ATOM 0 HB2 GLU A 4 4.451 -10.579 -1.802 1.00 0.59 H new ATOM 0 HB3 GLU A 4 3.534 -9.842 -3.101 1.00 0.59 H new ATOM 0 HG2 GLU A 4 5.663 -10.947 -3.998 1.00 1.93 H new ATOM 0 HG3 GLU A 4 5.656 -9.226 -4.327 1.00 1.93 H new ATOM 58 N GLN A 5 5.647 -6.476 -2.766 1.00 0.61 N ATOM 59 CA GLN A 5 6.036 -5.252 -3.556 1.00 0.68 C ATOM 60 C GLN A 5 6.115 -4.019 -2.625 1.00 0.48 C ATOM 61 O GLN A 5 7.066 -3.272 -2.678 1.00 0.69 O ATOM 62 CB GLN A 5 5.013 -4.979 -4.725 1.00 0.85 C ATOM 63 CG GLN A 5 3.592 -4.471 -4.258 1.00 1.24 C ATOM 64 CD GLN A 5 2.594 -4.664 -5.387 1.00 1.36 C ATOM 65 OE1 GLN A 5 2.313 -3.805 -6.186 1.00 2.14 O ATOM 66 NE2 GLN A 5 2.032 -5.807 -5.494 1.00 1.14 N ATOM 0 H GLN A 5 6.335 -6.664 -2.037 1.00 0.61 H new ATOM 0 HA GLN A 5 7.016 -5.433 -3.997 1.00 0.68 H new ATOM 0 HB2 GLN A 5 5.444 -4.239 -5.400 1.00 0.85 H new ATOM 0 HB3 GLN A 5 4.885 -5.897 -5.298 1.00 0.85 H new ATOM 0 HG2 GLN A 5 3.269 -5.021 -3.374 1.00 1.24 H new ATOM 0 HG3 GLN A 5 3.643 -3.419 -3.978 1.00 1.24 H new ATOM 0 HE21 GLN A 5 2.254 -6.549 -4.830 1.00 1.14 H new ATOM 0 HE22 GLN A 5 1.362 -5.977 -6.244 1.00 1.14 H new ATOM 75 N CYS A 6 5.162 -3.778 -1.766 1.00 0.25 N ATOM 76 CA CYS A 6 5.276 -2.568 -0.872 1.00 0.33 C ATOM 77 C CYS A 6 5.995 -2.947 0.433 1.00 0.23 C ATOM 78 O CYS A 6 6.811 -2.219 0.954 1.00 0.24 O ATOM 79 CB CYS A 6 3.860 -2.065 -0.611 1.00 0.39 C ATOM 80 SG CYS A 6 2.909 -1.636 -2.089 1.00 0.60 S ATOM 0 H CYS A 6 4.324 -4.346 -1.638 1.00 0.25 H new ATOM 0 HA CYS A 6 5.864 -1.779 -1.341 1.00 0.33 H new ATOM 0 HB2 CYS A 6 3.316 -2.831 -0.058 1.00 0.39 H new ATOM 0 HB3 CYS A 6 3.917 -1.187 0.032 1.00 0.39 H new ATOM 86 N CYS A 7 5.679 -4.107 0.915 1.00 0.33 N ATOM 87 CA CYS A 7 6.293 -4.612 2.184 1.00 0.29 C ATOM 88 C CYS A 7 7.669 -5.227 1.882 1.00 0.40 C ATOM 89 O CYS A 7 8.605 -5.157 2.650 1.00 0.86 O ATOM 90 CB CYS A 7 5.266 -5.605 2.736 1.00 0.40 C ATOM 91 SG CYS A 7 5.707 -6.659 4.142 1.00 0.56 S ATOM 0 H CYS A 7 5.011 -4.745 0.483 1.00 0.33 H new ATOM 0 HA CYS A 7 6.494 -3.840 2.926 1.00 0.29 H new ATOM 0 HB2 CYS A 7 4.381 -5.035 3.020 1.00 0.40 H new ATOM 0 HB3 CYS A 7 4.973 -6.261 1.916 1.00 0.40 H new ATOM 97 N THR A 8 7.729 -5.821 0.733 1.00 0.27 N ATOM 98 CA THR A 8 8.988 -6.490 0.238 1.00 0.45 C ATOM 99 C THR A 8 9.739 -5.826 -0.948 1.00 0.73 C ATOM 100 O THR A 8 10.612 -5.005 -0.737 1.00 1.72 O ATOM 101 CB THR A 8 8.622 -7.907 -0.151 1.00 0.54 C ATOM 102 OG1 THR A 8 7.516 -7.639 -0.982 1.00 2.24 O ATOM 103 CG2 THR A 8 7.922 -8.669 0.949 1.00 1.53 C ATOM 0 H THR A 8 6.943 -5.881 0.086 1.00 0.27 H new ATOM 0 HA THR A 8 9.695 -6.413 1.064 1.00 0.45 H new ATOM 0 HB THR A 8 9.502 -8.450 -0.497 1.00 0.54 H new ATOM 0 HG1 THR A 8 6.699 -7.618 -0.442 1.00 2.24 H new ATOM 0 HG21 THR A 8 7.689 -9.676 0.603 1.00 1.53 H new ATOM 0 HG22 THR A 8 8.572 -8.727 1.822 1.00 1.53 H new ATOM 0 HG23 THR A 8 6.999 -8.155 1.217 1.00 1.53 H new ATOM 111 N SER A 9 9.383 -6.164 -2.155 1.00 0.39 N ATOM 112 CA SER A 9 10.030 -5.617 -3.415 1.00 0.47 C ATOM 113 C SER A 9 9.386 -4.346 -4.002 1.00 0.73 C ATOM 114 O SER A 9 8.679 -4.414 -4.982 1.00 2.03 O ATOM 115 CB SER A 9 9.988 -6.693 -4.480 1.00 1.00 C ATOM 116 OG SER A 9 10.459 -7.864 -3.821 1.00 2.12 O ATOM 0 H SER A 9 8.633 -6.830 -2.343 1.00 0.39 H new ATOM 0 HA SER A 9 11.040 -5.332 -3.120 1.00 0.47 H new ATOM 0 HB2 SER A 9 8.977 -6.833 -4.864 1.00 1.00 H new ATOM 0 HB3 SER A 9 10.619 -6.435 -5.330 1.00 1.00 H new ATOM 0 HG SER A 9 9.697 -8.426 -3.567 1.00 2.12 H new ATOM 122 N ILE A 10 9.671 -3.248 -3.368 1.00 0.50 N ATOM 123 CA ILE A 10 9.172 -1.866 -3.720 1.00 0.20 C ATOM 124 C ILE A 10 8.219 -1.664 -4.888 1.00 0.36 C ATOM 125 O ILE A 10 8.348 -2.077 -6.024 1.00 0.78 O ATOM 126 CB ILE A 10 10.359 -0.872 -3.965 1.00 0.35 C ATOM 127 CG1 ILE A 10 10.987 -0.605 -2.605 1.00 0.92 C ATOM 128 CG2 ILE A 10 9.769 0.522 -4.491 1.00 0.85 C ATOM 129 CD1 ILE A 10 12.356 0.101 -2.778 1.00 1.40 C ATOM 0 H ILE A 10 10.280 -3.244 -2.550 1.00 0.50 H new ATOM 0 HA ILE A 10 8.577 -1.675 -2.827 1.00 0.20 H new ATOM 0 HB ILE A 10 11.069 -1.282 -4.684 1.00 0.35 H new ATOM 0 HG12 ILE A 10 10.322 0.016 -2.005 1.00 0.92 H new ATOM 0 HG13 ILE A 10 11.119 -1.543 -2.066 1.00 0.92 H new ATOM 0 HG21 ILE A 10 10.587 1.221 -4.665 1.00 0.85 H new ATOM 0 HG22 ILE A 10 9.227 0.359 -5.423 1.00 0.85 H new ATOM 0 HG23 ILE A 10 9.091 0.935 -3.744 1.00 0.85 H new ATOM 0 HD11 ILE A 10 12.796 0.287 -1.798 1.00 1.40 H new ATOM 0 HD12 ILE A 10 13.023 -0.535 -3.360 1.00 1.40 H new ATOM 0 HD13 ILE A 10 12.214 1.049 -3.298 1.00 1.40 H new ATOM 141 N CYS A 11 7.244 -0.933 -4.477 1.00 0.35 N ATOM 142 CA CYS A 11 6.135 -0.544 -5.360 1.00 0.49 C ATOM 143 C CYS A 11 6.047 0.999 -5.573 1.00 1.09 C ATOM 144 O CYS A 11 6.950 1.795 -5.427 1.00 2.23 O ATOM 145 CB CYS A 11 4.904 -1.175 -4.678 1.00 0.38 C ATOM 146 SG CYS A 11 4.323 -0.423 -3.137 1.00 1.19 S ATOM 0 H CYS A 11 7.167 -0.574 -3.525 1.00 0.35 H new ATOM 0 HA CYS A 11 6.248 -0.900 -6.384 1.00 0.49 H new ATOM 0 HB2 CYS A 11 4.080 -1.159 -5.391 1.00 0.38 H new ATOM 0 HB3 CYS A 11 5.131 -2.222 -4.476 1.00 0.38 H new ATOM 152 N SER A 12 4.865 1.354 -5.924 1.00 0.91 N ATOM 153 CA SER A 12 4.433 2.780 -6.222 1.00 1.39 C ATOM 154 C SER A 12 3.361 3.428 -5.333 1.00 0.69 C ATOM 155 O SER A 12 2.610 2.771 -4.646 1.00 0.88 O ATOM 156 CB SER A 12 3.967 2.823 -7.696 1.00 2.59 C ATOM 157 OG SER A 12 3.443 4.140 -7.830 1.00 2.97 O ATOM 0 H SER A 12 4.106 0.681 -6.032 1.00 0.91 H new ATOM 0 HA SER A 12 5.314 3.383 -6.002 1.00 1.39 H new ATOM 0 HB2 SER A 12 4.793 2.645 -8.385 1.00 2.59 H new ATOM 0 HB3 SER A 12 3.211 2.065 -7.902 1.00 2.59 H new ATOM 0 HG SER A 12 3.141 4.280 -8.752 1.00 2.97 H new ATOM 163 N LEU A 13 3.334 4.723 -5.400 1.00 0.79 N ATOM 164 CA LEU A 13 2.368 5.565 -4.631 1.00 0.54 C ATOM 165 C LEU A 13 0.989 5.264 -5.229 1.00 0.69 C ATOM 166 O LEU A 13 0.116 4.757 -4.552 1.00 0.78 O ATOM 167 CB LEU A 13 2.841 7.011 -4.846 1.00 0.65 C ATOM 168 CG LEU A 13 1.954 8.022 -4.137 1.00 0.88 C ATOM 169 CD1 LEU A 13 2.287 7.982 -2.657 1.00 1.78 C ATOM 170 CD2 LEU A 13 2.310 9.402 -4.673 1.00 1.08 C ATOM 0 H LEU A 13 3.972 5.264 -5.984 1.00 0.79 H new ATOM 0 HA LEU A 13 2.312 5.379 -3.558 1.00 0.54 H new ATOM 0 HB2 LEU A 13 3.864 7.113 -4.485 1.00 0.65 H new ATOM 0 HB3 LEU A 13 2.856 7.231 -5.914 1.00 0.65 H new ATOM 0 HG LEU A 13 0.898 7.803 -4.297 1.00 0.88 H new ATOM 0 HD11 LEU A 13 1.663 8.700 -2.124 1.00 1.78 H new ATOM 0 HD12 LEU A 13 2.100 6.981 -2.269 1.00 1.78 H new ATOM 0 HD13 LEU A 13 3.337 8.237 -2.513 1.00 1.78 H new ATOM 0 HD21 LEU A 13 1.690 10.153 -4.184 1.00 1.08 H new ATOM 0 HD22 LEU A 13 3.361 9.611 -4.471 1.00 1.08 H new ATOM 0 HD23 LEU A 13 2.135 9.431 -5.748 1.00 1.08 H new ATOM 182 N TYR A 14 0.848 5.561 -6.492 1.00 1.13 N ATOM 183 CA TYR A 14 -0.471 5.290 -7.142 1.00 1.68 C ATOM 184 C TYR A 14 -0.798 3.790 -6.981 1.00 1.61 C ATOM 185 O TYR A 14 -1.956 3.421 -6.930 1.00 1.98 O ATOM 186 CB TYR A 14 -0.429 5.710 -8.658 1.00 2.26 C ATOM 187 CG TYR A 14 0.965 5.700 -9.267 1.00 2.22 C ATOM 188 CD1 TYR A 14 1.793 6.788 -9.089 1.00 3.00 C ATOM 189 CD2 TYR A 14 1.408 4.618 -9.986 1.00 2.23 C ATOM 190 CE1 TYR A 14 3.062 6.790 -9.628 1.00 3.03 C ATOM 191 CE2 TYR A 14 2.679 4.632 -10.519 1.00 2.58 C ATOM 192 CZ TYR A 14 3.503 5.708 -10.342 1.00 2.61 C ATOM 193 OH TYR A 14 4.762 5.653 -10.874 1.00 2.97 O ATOM 0 H TYR A 14 1.566 5.969 -7.091 1.00 1.13 H new ATOM 0 HA TYR A 14 -1.255 5.879 -6.665 1.00 1.68 H new ATOM 0 HB2 TYR A 14 -1.068 5.036 -9.228 1.00 2.26 H new ATOM 0 HB3 TYR A 14 -0.851 6.710 -8.759 1.00 2.26 H new ATOM 0 HD1 TYR A 14 1.446 7.642 -8.525 1.00 3.00 H new ATOM 0 HD2 TYR A 14 0.766 3.762 -10.133 1.00 2.23 H new ATOM 0 HE1 TYR A 14 3.708 7.644 -9.487 1.00 3.03 H new ATOM 0 HE2 TYR A 14 3.029 3.781 -11.084 1.00 2.58 H new ATOM 0 HH TYR A 14 5.284 6.420 -10.559 1.00 2.97 H new ATOM 203 N GLN A 15 0.180 2.900 -6.891 1.00 1.30 N ATOM 204 CA GLN A 15 -0.344 1.489 -6.726 1.00 1.40 C ATOM 205 C GLN A 15 -0.710 1.237 -5.253 1.00 1.05 C ATOM 206 O GLN A 15 -1.583 0.457 -4.934 1.00 1.31 O ATOM 207 CB GLN A 15 0.736 0.482 -7.316 1.00 1.61 C ATOM 208 CG GLN A 15 1.997 0.273 -6.462 1.00 1.24 C ATOM 209 CD GLN A 15 1.679 -0.469 -5.193 1.00 2.62 C ATOM 210 OE1 GLN A 15 1.304 -1.608 -5.187 1.00 3.05 O ATOM 211 NE2 GLN A 15 1.804 0.126 -4.074 1.00 4.00 N ATOM 0 H GLN A 15 1.188 3.052 -6.919 1.00 1.30 H new ATOM 0 HA GLN A 15 -1.266 1.331 -7.285 1.00 1.40 H new ATOM 0 HB2 GLN A 15 0.258 -0.486 -7.466 1.00 1.61 H new ATOM 0 HB3 GLN A 15 1.042 0.842 -8.298 1.00 1.61 H new ATOM 0 HG2 GLN A 15 2.739 -0.283 -7.035 1.00 1.24 H new ATOM 0 HG3 GLN A 15 2.440 1.239 -6.220 1.00 1.24 H new ATOM 0 HE21 GLN A 15 2.121 1.095 -4.044 1.00 4.00 H new ATOM 0 HE22 GLN A 15 1.587 -0.367 -3.207 1.00 4.00 H new ATOM 220 N LEU A 16 -0.043 1.919 -4.373 1.00 0.61 N ATOM 221 CA LEU A 16 -0.333 1.761 -2.921 1.00 0.57 C ATOM 222 C LEU A 16 -1.798 2.192 -2.714 1.00 0.96 C ATOM 223 O LEU A 16 -2.574 1.542 -2.030 1.00 1.14 O ATOM 224 CB LEU A 16 0.633 2.659 -2.052 1.00 0.76 C ATOM 225 CG LEU A 16 1.833 1.829 -1.503 1.00 0.76 C ATOM 226 CD1 LEU A 16 2.698 2.724 -0.633 1.00 1.31 C ATOM 227 CD2 LEU A 16 1.337 0.701 -0.575 1.00 0.86 C ATOM 0 H LEU A 16 0.697 2.585 -4.595 1.00 0.61 H new ATOM 0 HA LEU A 16 -0.177 0.729 -2.607 1.00 0.57 H new ATOM 0 HB2 LEU A 16 1.006 3.486 -2.656 1.00 0.76 H new ATOM 0 HB3 LEU A 16 0.079 3.095 -1.221 1.00 0.76 H new ATOM 0 HG LEU A 16 2.375 1.423 -2.357 1.00 0.76 H new ATOM 0 HD11 LEU A 16 3.540 2.151 -0.245 1.00 1.31 H new ATOM 0 HD12 LEU A 16 3.070 3.559 -1.227 1.00 1.31 H new ATOM 0 HD13 LEU A 16 2.105 3.106 0.198 1.00 1.31 H new ATOM 0 HD21 LEU A 16 2.190 0.134 -0.203 1.00 0.86 H new ATOM 0 HD22 LEU A 16 0.794 1.134 0.266 1.00 0.86 H new ATOM 0 HD23 LEU A 16 0.675 0.037 -1.131 1.00 0.86 H new ATOM 239 N GLU A 17 -2.150 3.296 -3.324 1.00 1.19 N ATOM 240 CA GLU A 17 -3.574 3.731 -3.141 1.00 1.72 C ATOM 241 C GLU A 17 -4.504 2.679 -3.740 1.00 1.72 C ATOM 242 O GLU A 17 -5.465 2.353 -3.083 1.00 1.99 O ATOM 243 CB GLU A 17 -3.817 5.122 -3.794 1.00 2.21 C ATOM 244 CG GLU A 17 -3.660 5.148 -5.314 1.00 1.53 C ATOM 245 CD GLU A 17 -4.084 6.507 -5.867 1.00 2.26 C ATOM 246 OE1 GLU A 17 -5.233 6.826 -5.625 1.00 3.11 O ATOM 247 OE2 GLU A 17 -3.241 7.126 -6.487 1.00 2.47 O ATOM 0 H GLU A 17 -1.557 3.886 -3.907 1.00 1.19 H new ATOM 0 HA GLU A 17 -3.784 3.828 -2.076 1.00 1.72 H new ATOM 0 HB2 GLU A 17 -4.823 5.457 -3.540 1.00 2.21 H new ATOM 0 HB3 GLU A 17 -3.122 5.840 -3.358 1.00 2.21 H new ATOM 0 HG2 GLU A 17 -2.623 4.946 -5.583 1.00 1.53 H new ATOM 0 HG3 GLU A 17 -4.265 4.360 -5.763 1.00 1.53 H new ATOM 254 N ASN A 18 -4.252 2.150 -4.907 1.00 1.62 N ATOM 255 CA ASN A 18 -5.153 1.088 -5.519 1.00 1.92 C ATOM 256 C ASN A 18 -5.745 0.135 -4.414 1.00 1.91 C ATOM 257 O ASN A 18 -6.869 -0.312 -4.524 1.00 2.40 O ATOM 258 CB ASN A 18 -4.282 0.335 -6.573 1.00 1.84 C ATOM 259 CG ASN A 18 -5.092 -0.593 -7.463 1.00 2.37 C ATOM 260 OD1 ASN A 18 -4.629 -1.073 -8.468 1.00 2.55 O ATOM 261 ND2 ASN A 18 -6.305 -0.920 -7.199 1.00 2.85 N ATOM 0 H ASN A 18 -3.450 2.403 -5.484 1.00 1.62 H new ATOM 0 HA ASN A 18 -6.026 1.527 -6.002 1.00 1.92 H new ATOM 0 HB2 ASN A 18 -3.764 1.065 -7.195 1.00 1.84 H new ATOM 0 HB3 ASN A 18 -3.517 -0.244 -6.056 1.00 1.84 H new ATOM 0 HD21 ASN A 18 -6.811 -1.548 -7.823 1.00 2.85 H new ATOM 0 HD22 ASN A 18 -6.762 -0.552 -6.365 1.00 2.85 H new ATOM 268 N TYR A 19 -4.980 -0.145 -3.387 1.00 1.39 N ATOM 269 CA TYR A 19 -5.445 -1.038 -2.256 1.00 1.34 C ATOM 270 C TYR A 19 -6.220 -0.143 -1.266 1.00 1.37 C ATOM 271 O TYR A 19 -7.307 -0.472 -0.841 1.00 1.30 O ATOM 272 CB TYR A 19 -4.219 -1.657 -1.553 1.00 1.38 C ATOM 273 CG TYR A 19 -3.281 -2.159 -2.612 1.00 0.64 C ATOM 274 CD1 TYR A 19 -3.675 -3.118 -3.512 1.00 1.01 C ATOM 275 CD2 TYR A 19 -2.012 -1.654 -2.656 1.00 1.54 C ATOM 276 CE1 TYR A 19 -2.780 -3.570 -4.452 1.00 1.38 C ATOM 277 CE2 TYR A 19 -1.130 -2.111 -3.594 1.00 1.34 C ATOM 278 CZ TYR A 19 -1.507 -3.075 -4.498 1.00 0.86 C ATOM 279 OH TYR A 19 -0.629 -3.587 -5.422 1.00 1.55 O ATOM 0 H TYR A 19 -4.031 0.211 -3.275 1.00 1.39 H new ATOM 0 HA TYR A 19 -6.076 -1.847 -2.625 1.00 1.34 H new ATOM 0 HB2 TYR A 19 -3.724 -0.915 -0.926 1.00 1.38 H new ATOM 0 HB3 TYR A 19 -4.527 -2.473 -0.899 1.00 1.38 H new ATOM 0 HD1 TYR A 19 -4.679 -3.514 -3.482 1.00 1.01 H new ATOM 0 HD2 TYR A 19 -1.707 -0.895 -1.951 1.00 1.54 H new ATOM 0 HE1 TYR A 19 -3.086 -4.324 -5.162 1.00 1.38 H new ATOM 0 HE2 TYR A 19 -0.127 -1.711 -3.625 1.00 1.34 H new ATOM 0 HH TYR A 19 0.152 -2.999 -5.491 1.00 1.55 H new ATOM 289 N CYS A 20 -5.633 0.971 -0.918 1.00 1.53 N ATOM 290 CA CYS A 20 -6.277 1.954 0.032 1.00 1.62 C ATOM 291 C CYS A 20 -7.762 2.197 -0.393 1.00 1.88 C ATOM 292 O CYS A 20 -8.717 2.118 0.357 1.00 3.00 O ATOM 293 CB CYS A 20 -5.462 3.204 -0.030 1.00 1.42 C ATOM 294 SG CYS A 20 -5.961 4.331 1.289 1.00 1.72 S ATOM 0 H CYS A 20 -4.713 1.256 -1.255 1.00 1.53 H new ATOM 0 HA CYS A 20 -6.301 1.582 1.056 1.00 1.62 H new ATOM 0 HB2 CYS A 20 -4.403 2.963 0.067 1.00 1.42 H new ATOM 0 HB3 CYS A 20 -5.592 3.685 -0.999 1.00 1.42 H new ATOM 300 N ASN A 21 -7.782 2.494 -1.650 1.00 1.28 N ATOM 301 CA ASN A 21 -8.926 2.810 -2.559 1.00 1.06 C ATOM 302 C ASN A 21 -10.141 1.858 -2.597 1.00 1.41 C ATOM 303 O ASN A 21 -10.472 1.241 -1.607 1.00 2.36 O ATOM 304 CB ASN A 21 -8.272 2.967 -3.954 1.00 1.48 C ATOM 305 CG ASN A 21 -7.453 4.242 -3.977 1.00 3.38 C ATOM 306 OD1 ASN A 21 -6.959 4.692 -2.964 1.00 4.52 O ATOM 307 ND2 ASN A 21 -7.273 4.866 -5.078 1.00 4.21 N ATOM 0 H ASN A 21 -6.903 2.536 -2.166 1.00 1.28 H new ATOM 0 HA ASN A 21 -9.418 3.702 -2.170 1.00 1.06 H new ATOM 0 HB2 ASN A 21 -7.637 2.108 -4.170 1.00 1.48 H new ATOM 0 HB3 ASN A 21 -9.039 2.999 -4.728 1.00 1.48 H new ATOM 0 HD21 ASN A 21 -6.723 5.725 -5.093 1.00 4.21 H new ATOM 0 HD22 ASN A 21 -7.679 4.505 -5.941 1.00 4.21 H new ATOM 315 N PHE B 1 7.050 9.304 -6.234 1.00 2.07 N ATOM 316 CA PHE B 1 5.905 8.349 -6.055 1.00 2.68 C ATOM 317 C PHE B 1 6.337 6.909 -5.660 1.00 2.74 C ATOM 318 O PHE B 1 5.818 5.911 -6.128 1.00 3.32 O ATOM 319 CB PHE B 1 5.111 8.357 -7.387 1.00 3.54 C ATOM 320 CG PHE B 1 6.067 8.185 -8.574 1.00 4.58 C ATOM 321 CD1 PHE B 1 6.466 6.933 -8.982 1.00 5.50 C ATOM 322 CD2 PHE B 1 6.546 9.289 -9.247 1.00 5.28 C ATOM 323 CE1 PHE B 1 7.331 6.781 -10.045 1.00 7.03 C ATOM 324 CE2 PHE B 1 7.410 9.144 -10.311 1.00 6.58 C ATOM 325 CZ PHE B 1 7.803 7.888 -10.711 1.00 7.45 C ATOM 0 H1 PHE B 1 6.970 10.076 -5.542 1.00 2.07 H new ATOM 0 H2 PHE B 1 7.948 8.800 -6.088 1.00 2.07 H new ATOM 0 H3 PHE B 1 7.026 9.698 -7.196 1.00 2.07 H new ATOM 0 HA PHE B 1 5.293 8.680 -5.216 1.00 2.68 H new ATOM 0 HB2 PHE B 1 4.374 7.554 -7.385 1.00 3.54 H new ATOM 0 HB3 PHE B 1 4.562 9.293 -7.486 1.00 3.54 H new ATOM 0 HD1 PHE B 1 6.098 6.060 -8.464 1.00 5.50 H new ATOM 0 HD2 PHE B 1 6.241 10.278 -8.937 1.00 5.28 H new ATOM 0 HE1 PHE B 1 7.638 5.793 -10.355 1.00 7.03 H new ATOM 0 HE2 PHE B 1 7.778 10.016 -10.831 1.00 6.58 H new ATOM 0 HZ PHE B 1 8.480 7.772 -11.545 1.00 7.45 H new ATOM 335 N VAL B 2 7.272 6.875 -4.760 1.00 2.19 N ATOM 336 CA VAL B 2 7.891 5.682 -4.192 1.00 2.10 C ATOM 337 C VAL B 2 7.430 5.567 -2.726 1.00 2.25 C ATOM 338 O VAL B 2 6.685 6.367 -2.198 1.00 3.33 O ATOM 339 CB VAL B 2 9.445 5.876 -4.359 1.00 1.68 C ATOM 340 CG1 VAL B 2 9.943 7.058 -3.487 1.00 1.16 C ATOM 341 CG2 VAL B 2 10.234 4.644 -3.922 1.00 2.13 C ATOM 0 H VAL B 2 7.660 7.732 -4.366 1.00 2.19 H new ATOM 0 HA VAL B 2 7.608 4.751 -4.682 1.00 2.10 H new ATOM 0 HB VAL B 2 9.610 6.063 -5.420 1.00 1.68 H new ATOM 0 HG11 VAL B 2 11.019 7.177 -3.615 1.00 1.16 H new ATOM 0 HG12 VAL B 2 9.438 7.974 -3.793 1.00 1.16 H new ATOM 0 HG13 VAL B 2 9.723 6.855 -2.439 1.00 1.16 H new ATOM 0 HG21 VAL B 2 11.300 4.828 -4.057 1.00 2.13 H new ATOM 0 HG22 VAL B 2 10.031 4.436 -2.871 1.00 2.13 H new ATOM 0 HG23 VAL B 2 9.935 3.787 -4.526 1.00 2.13 H new ATOM 351 N ASN B 3 7.900 4.534 -2.131 1.00 1.57 N ATOM 352 CA ASN B 3 7.601 4.191 -0.699 1.00 2.12 C ATOM 353 C ASN B 3 8.787 3.590 0.084 1.00 1.64 C ATOM 354 O ASN B 3 9.496 4.294 0.771 1.00 2.37 O ATOM 355 CB ASN B 3 6.330 3.254 -0.778 1.00 3.24 C ATOM 356 CG ASN B 3 6.353 2.471 -2.072 1.00 3.62 C ATOM 357 OD1 ASN B 3 6.765 1.338 -2.155 1.00 4.00 O ATOM 358 ND2 ASN B 3 5.922 3.059 -3.134 1.00 4.13 N ATOM 0 H ASN B 3 8.517 3.863 -2.589 1.00 1.57 H new ATOM 0 HA ASN B 3 7.406 5.087 -0.110 1.00 2.12 H new ATOM 0 HB2 ASN B 3 6.317 2.571 0.071 1.00 3.24 H new ATOM 0 HB3 ASN B 3 5.421 3.853 -0.720 1.00 3.24 H new ATOM 0 HD21 ASN B 3 5.932 2.568 -4.028 1.00 4.13 H new ATOM 0 HD22 ASN B 3 5.571 4.015 -3.081 1.00 4.13 H new ATOM 365 N GLN B 4 8.902 2.311 -0.101 1.00 1.16 N ATOM 366 CA GLN B 4 9.900 1.348 0.462 1.00 1.04 C ATOM 367 C GLN B 4 9.207 0.325 1.375 1.00 1.14 C ATOM 368 O GLN B 4 8.101 0.491 1.833 1.00 1.91 O ATOM 369 CB GLN B 4 11.021 2.077 1.279 1.00 1.83 C ATOM 370 CG GLN B 4 12.157 2.636 0.326 1.00 1.92 C ATOM 371 CD GLN B 4 11.660 3.344 -0.932 1.00 1.22 C ATOM 372 OE1 GLN B 4 11.086 2.760 -1.819 1.00 0.95 O ATOM 373 NE2 GLN B 4 11.841 4.606 -1.093 1.00 2.26 N ATOM 0 H GLN B 4 8.244 1.827 -0.712 1.00 1.16 H new ATOM 0 HA GLN B 4 10.361 0.841 -0.385 1.00 1.04 H new ATOM 0 HB2 GLN B 4 10.584 2.898 1.848 1.00 1.83 H new ATOM 0 HB3 GLN B 4 11.456 1.385 2.000 1.00 1.83 H new ATOM 0 HG2 GLN B 4 12.776 3.330 0.894 1.00 1.92 H new ATOM 0 HG3 GLN B 4 12.799 1.807 0.028 1.00 1.92 H new ATOM 0 HE21 GLN B 4 12.320 5.148 -0.374 1.00 2.26 H new ATOM 0 HE22 GLN B 4 11.505 5.065 -1.939 1.00 2.26 H new ATOM 382 N HIS B 5 9.952 -0.703 1.577 1.00 0.91 N ATOM 383 CA HIS B 5 9.616 -1.917 2.418 1.00 1.04 C ATOM 384 C HIS B 5 8.742 -1.682 3.713 1.00 1.01 C ATOM 385 O HIS B 5 9.208 -1.770 4.835 1.00 1.13 O ATOM 386 CB HIS B 5 11.002 -2.590 2.758 1.00 1.19 C ATOM 387 CG HIS B 5 12.011 -2.343 1.632 1.00 1.00 C ATOM 388 ND1 HIS B 5 12.052 -2.933 0.489 1.00 1.05 N ATOM 389 CD2 HIS B 5 13.057 -1.445 1.581 1.00 1.44 C ATOM 390 CE1 HIS B 5 13.028 -2.455 -0.220 1.00 1.16 C ATOM 391 NE2 HIS B 5 13.680 -1.524 0.424 1.00 1.67 N ATOM 0 H HIS B 5 10.879 -0.775 1.158 1.00 0.91 H new ATOM 0 HA HIS B 5 8.951 -2.554 1.835 1.00 1.04 H new ATOM 0 HB2 HIS B 5 11.388 -2.187 3.695 1.00 1.19 H new ATOM 0 HB3 HIS B 5 10.866 -3.662 2.904 1.00 1.19 H new ATOM 0 HD1 HIS B 5 11.412 -3.667 0.186 1.00 1.05 H new ATOM 0 HD2 HIS B 5 13.327 -0.770 2.380 1.00 1.44 H new ATOM 0 HE1 HIS B 5 13.271 -2.786 -1.219 1.00 1.16 H new ATOM 399 N LEU B 6 7.483 -1.386 3.537 1.00 0.88 N ATOM 400 CA LEU B 6 6.553 -1.150 4.702 1.00 0.88 C ATOM 401 C LEU B 6 5.559 -2.349 4.756 1.00 0.83 C ATOM 402 O LEU B 6 4.808 -2.610 3.840 1.00 0.74 O ATOM 403 CB LEU B 6 5.860 0.252 4.481 1.00 0.73 C ATOM 404 CG LEU B 6 4.713 0.359 3.455 1.00 1.64 C ATOM 405 CD1 LEU B 6 4.150 1.762 3.605 1.00 1.78 C ATOM 406 CD2 LEU B 6 5.216 0.329 2.037 1.00 1.99 C ATOM 0 H LEU B 6 7.043 -1.294 2.622 1.00 0.88 H new ATOM 0 HA LEU B 6 7.059 -1.108 5.666 1.00 0.88 H new ATOM 0 HB2 LEU B 6 5.474 0.585 5.444 1.00 0.73 H new ATOM 0 HB3 LEU B 6 6.634 0.960 4.186 1.00 0.73 H new ATOM 0 HG LEU B 6 4.017 -0.462 3.631 1.00 1.64 H new ATOM 0 HD11 LEU B 6 3.329 1.902 2.901 1.00 1.78 H new ATOM 0 HD12 LEU B 6 3.784 1.900 4.622 1.00 1.78 H new ATOM 0 HD13 LEU B 6 4.933 2.492 3.399 1.00 1.78 H new ATOM 0 HD21 LEU B 6 4.373 0.407 1.350 1.00 1.99 H new ATOM 0 HD22 LEU B 6 5.895 1.166 1.874 1.00 1.99 H new ATOM 0 HD23 LEU B 6 5.744 -0.607 1.858 1.00 1.99 H new ATOM 418 N CYS B 7 5.562 -3.065 5.854 1.00 0.99 N ATOM 419 CA CYS B 7 4.646 -4.262 5.977 1.00 0.99 C ATOM 420 C CYS B 7 3.240 -4.231 6.635 1.00 1.12 C ATOM 421 O CYS B 7 2.296 -4.606 5.975 1.00 2.06 O ATOM 422 CB CYS B 7 5.516 -5.349 6.648 1.00 1.13 C ATOM 423 SG CYS B 7 5.119 -7.049 6.167 1.00 1.10 S ATOM 0 H CYS B 7 6.150 -2.882 6.667 1.00 0.99 H new ATOM 0 HA CYS B 7 4.299 -4.405 4.953 1.00 0.99 H new ATOM 0 HB2 CYS B 7 6.562 -5.155 6.410 1.00 1.13 H new ATOM 0 HB3 CYS B 7 5.413 -5.260 7.729 1.00 1.13 H new ATOM 429 N GLY B 8 3.069 -3.820 7.864 1.00 0.67 N ATOM 430 CA GLY B 8 1.663 -3.817 8.451 1.00 0.62 C ATOM 431 C GLY B 8 1.158 -2.433 8.775 1.00 0.53 C ATOM 432 O GLY B 8 0.497 -1.785 7.997 1.00 0.51 O ATOM 0 H GLY B 8 3.809 -3.492 8.485 1.00 0.67 H new ATOM 0 HA2 GLY B 8 0.980 -4.290 7.745 1.00 0.62 H new ATOM 0 HA3 GLY B 8 1.653 -4.422 9.358 1.00 0.62 H new ATOM 436 N ASP B 9 1.505 -2.022 9.938 1.00 0.51 N ATOM 437 CA ASP B 9 1.147 -0.697 10.500 1.00 0.49 C ATOM 438 C ASP B 9 1.593 0.428 9.509 1.00 0.46 C ATOM 439 O ASP B 9 0.829 1.233 9.015 1.00 0.49 O ATOM 440 CB ASP B 9 1.884 -0.724 11.867 1.00 0.52 C ATOM 441 CG ASP B 9 3.391 -0.833 11.611 1.00 0.58 C ATOM 442 OD1 ASP B 9 3.798 -1.819 11.013 1.00 1.17 O ATOM 443 OD2 ASP B 9 4.060 0.091 12.000 1.00 1.47 O ATOM 0 H ASP B 9 2.065 -2.589 10.575 1.00 0.51 H new ATOM 0 HA ASP B 9 0.085 -0.494 10.640 1.00 0.49 H new ATOM 0 HB2 ASP B 9 1.662 0.180 12.434 1.00 0.52 H new ATOM 0 HB3 ASP B 9 1.540 -1.568 12.465 1.00 0.52 H new ATOM 448 N HIS B 10 2.859 0.436 9.233 1.00 0.43 N ATOM 449 CA HIS B 10 3.431 1.450 8.298 1.00 0.40 C ATOM 450 C HIS B 10 2.647 1.380 6.961 1.00 0.50 C ATOM 451 O HIS B 10 2.250 2.369 6.381 1.00 0.89 O ATOM 452 CB HIS B 10 4.915 1.092 8.170 1.00 0.41 C ATOM 453 CG HIS B 10 5.646 2.102 7.292 1.00 0.31 C ATOM 454 ND1 HIS B 10 6.872 1.980 6.916 1.00 1.42 N ATOM 455 CD2 HIS B 10 5.236 3.291 6.721 1.00 1.72 C ATOM 456 CE1 HIS B 10 7.208 2.991 6.175 1.00 1.14 C ATOM 457 NE2 HIS B 10 6.217 3.831 6.029 1.00 1.51 N ATOM 0 H HIS B 10 3.537 -0.223 9.617 1.00 0.43 H new ATOM 0 HA HIS B 10 3.345 2.481 8.641 1.00 0.40 H new ATOM 0 HB2 HIS B 10 5.373 1.065 9.159 1.00 0.41 H new ATOM 0 HB3 HIS B 10 5.017 0.094 7.744 1.00 0.41 H new ATOM 0 HD2 HIS B 10 4.250 3.718 6.827 1.00 1.72 H new ATOM 0 HE1 HIS B 10 8.185 3.122 5.734 1.00 1.14 H new ATOM 0 HE2 HIS B 10 6.206 4.704 5.501 1.00 1.51 H new ATOM 465 N LEU B 11 2.435 0.178 6.507 1.00 0.47 N ATOM 466 CA LEU B 11 1.685 -0.031 5.227 1.00 0.45 C ATOM 467 C LEU B 11 0.268 0.584 5.326 1.00 0.31 C ATOM 468 O LEU B 11 -0.115 1.414 4.528 1.00 0.25 O ATOM 469 CB LEU B 11 1.669 -1.552 4.981 1.00 0.58 C ATOM 470 CG LEU B 11 0.900 -1.891 3.702 1.00 0.63 C ATOM 471 CD1 LEU B 11 1.624 -1.291 2.485 1.00 0.40 C ATOM 472 CD2 LEU B 11 0.938 -3.402 3.574 1.00 0.82 C ATOM 0 H LEU B 11 2.749 -0.677 6.966 1.00 0.47 H new ATOM 0 HA LEU B 11 2.158 0.470 4.383 1.00 0.45 H new ATOM 0 HB2 LEU B 11 2.691 -1.923 4.904 1.00 0.58 H new ATOM 0 HB3 LEU B 11 1.210 -2.057 5.831 1.00 0.58 H new ATOM 0 HG LEU B 11 -0.116 -1.500 3.743 1.00 0.63 H new ATOM 0 HD11 LEU B 11 1.073 -1.535 1.577 1.00 0.40 H new ATOM 0 HD12 LEU B 11 1.683 -0.208 2.594 1.00 0.40 H new ATOM 0 HD13 LEU B 11 2.631 -1.704 2.420 1.00 0.40 H new ATOM 0 HD21 LEU B 11 0.402 -3.705 2.674 1.00 0.82 H new ATOM 0 HD22 LEU B 11 1.974 -3.736 3.509 1.00 0.82 H new ATOM 0 HD23 LEU B 11 0.466 -3.853 4.447 1.00 0.82 H new ATOM 484 N VAL B 12 -0.508 0.188 6.292 1.00 0.32 N ATOM 485 CA VAL B 12 -1.881 0.780 6.407 1.00 0.29 C ATOM 486 C VAL B 12 -1.803 2.309 6.553 1.00 0.34 C ATOM 487 O VAL B 12 -2.573 3.004 5.926 1.00 0.40 O ATOM 488 CB VAL B 12 -2.611 0.182 7.616 1.00 0.30 C ATOM 489 CG1 VAL B 12 -1.852 0.463 8.894 1.00 0.35 C ATOM 490 CG2 VAL B 12 -3.965 0.909 7.703 1.00 0.25 C ATOM 0 H VAL B 12 -0.264 -0.506 6.998 1.00 0.32 H new ATOM 0 HA VAL B 12 -2.434 0.544 5.498 1.00 0.29 H new ATOM 0 HB VAL B 12 -2.712 -0.897 7.500 1.00 0.30 H new ATOM 0 HG11 VAL B 12 -2.388 0.030 9.738 1.00 0.35 H new ATOM 0 HG12 VAL B 12 -0.857 0.022 8.831 1.00 0.35 H new ATOM 0 HG13 VAL B 12 -1.763 1.540 9.035 1.00 0.35 H new ATOM 0 HG21 VAL B 12 -4.532 0.523 8.550 1.00 0.25 H new ATOM 0 HG22 VAL B 12 -3.796 1.978 7.836 1.00 0.25 H new ATOM 0 HG23 VAL B 12 -4.527 0.742 6.784 1.00 0.25 H new ATOM 500 N GLU B 13 -0.912 2.796 7.371 1.00 0.36 N ATOM 501 CA GLU B 13 -0.735 4.259 7.584 1.00 0.45 C ATOM 502 C GLU B 13 -0.586 4.853 6.168 1.00 0.46 C ATOM 503 O GLU B 13 -1.238 5.786 5.727 1.00 0.31 O ATOM 504 CB GLU B 13 0.494 4.313 8.485 1.00 0.58 C ATOM 505 CG GLU B 13 1.009 5.741 8.629 1.00 1.06 C ATOM 506 CD GLU B 13 0.055 6.672 9.375 1.00 1.59 C ATOM 507 OE1 GLU B 13 -0.978 6.965 8.802 1.00 2.45 O ATOM 508 OE2 GLU B 13 0.434 7.023 10.476 1.00 2.05 O ATOM 0 H GLU B 13 -0.276 2.217 7.920 1.00 0.36 H new ATOM 0 HA GLU B 13 -1.531 4.830 8.062 1.00 0.45 H new ATOM 0 HB2 GLU B 13 0.246 3.912 9.468 1.00 0.58 H new ATOM 0 HB3 GLU B 13 1.279 3.680 8.072 1.00 0.58 H new ATOM 0 HG2 GLU B 13 1.965 5.721 9.153 1.00 1.06 H new ATOM 0 HG3 GLU B 13 1.198 6.150 7.637 1.00 1.06 H new ATOM 515 N ALA B 14 0.314 4.240 5.440 1.00 0.69 N ATOM 516 CA ALA B 14 0.550 4.705 4.061 1.00 0.75 C ATOM 517 C ALA B 14 -0.788 4.701 3.308 1.00 0.72 C ATOM 518 O ALA B 14 -1.129 5.644 2.621 1.00 0.80 O ATOM 519 CB ALA B 14 1.609 3.765 3.432 1.00 0.70 C ATOM 0 H ALA B 14 0.883 3.450 5.745 1.00 0.69 H new ATOM 0 HA ALA B 14 0.934 5.724 4.018 1.00 0.75 H new ATOM 0 HB1 ALA B 14 1.811 4.078 2.408 1.00 0.70 H new ATOM 0 HB2 ALA B 14 2.529 3.813 4.014 1.00 0.70 H new ATOM 0 HB3 ALA B 14 1.233 2.742 3.431 1.00 0.70 H new ATOM 525 N LEU B 15 -1.518 3.631 3.447 1.00 0.67 N ATOM 526 CA LEU B 15 -2.843 3.580 2.754 1.00 0.71 C ATOM 527 C LEU B 15 -3.629 4.850 3.213 1.00 0.99 C ATOM 528 O LEU B 15 -3.991 5.654 2.386 1.00 1.38 O ATOM 529 CB LEU B 15 -3.617 2.273 3.148 1.00 0.74 C ATOM 530 CG LEU B 15 -2.873 0.997 2.716 1.00 0.31 C ATOM 531 CD1 LEU B 15 -3.751 -0.188 3.121 1.00 0.51 C ATOM 532 CD2 LEU B 15 -2.735 0.941 1.191 1.00 0.97 C ATOM 0 H LEU B 15 -1.268 2.807 3.994 1.00 0.67 H new ATOM 0 HA LEU B 15 -2.724 3.565 1.671 1.00 0.71 H new ATOM 0 HB2 LEU B 15 -3.767 2.255 4.227 1.00 0.74 H new ATOM 0 HB3 LEU B 15 -4.605 2.287 2.689 1.00 0.74 H new ATOM 0 HG LEU B 15 -1.885 0.979 3.175 1.00 0.31 H new ATOM 0 HD11 LEU B 15 -3.262 -1.119 2.833 1.00 0.51 H new ATOM 0 HD12 LEU B 15 -3.903 -0.176 4.200 1.00 0.51 H new ATOM 0 HD13 LEU B 15 -4.715 -0.115 2.618 1.00 0.51 H new ATOM 0 HD21 LEU B 15 -2.206 0.031 0.907 1.00 0.97 H new ATOM 0 HD22 LEU B 15 -3.725 0.942 0.736 1.00 0.97 H new ATOM 0 HD23 LEU B 15 -2.175 1.810 0.844 1.00 0.97 H new ATOM 544 N TYR B 16 -3.858 4.996 4.491 1.00 0.86 N ATOM 545 CA TYR B 16 -4.606 6.174 5.075 1.00 1.10 C ATOM 546 C TYR B 16 -4.349 7.503 4.318 1.00 1.11 C ATOM 547 O TYR B 16 -5.270 8.192 3.927 1.00 1.03 O ATOM 548 CB TYR B 16 -4.196 6.289 6.586 1.00 1.23 C ATOM 549 CG TYR B 16 -4.973 7.448 7.236 1.00 1.83 C ATOM 550 CD1 TYR B 16 -4.578 8.753 7.021 1.00 2.86 C ATOM 551 CD2 TYR B 16 -6.080 7.214 8.025 1.00 1.94 C ATOM 552 CE1 TYR B 16 -5.277 9.804 7.583 1.00 3.73 C ATOM 553 CE2 TYR B 16 -6.776 8.274 8.585 1.00 2.81 C ATOM 554 CZ TYR B 16 -6.376 9.564 8.363 1.00 3.64 C ATOM 555 OH TYR B 16 -7.076 10.611 8.909 1.00 4.63 O ATOM 0 H TYR B 16 -3.547 4.323 5.192 1.00 0.86 H new ATOM 0 HA TYR B 16 -5.677 5.998 4.972 1.00 1.10 H new ATOM 0 HB2 TYR B 16 -4.411 5.355 7.105 1.00 1.23 H new ATOM 0 HB3 TYR B 16 -3.123 6.462 6.672 1.00 1.23 H new ATOM 0 HD1 TYR B 16 -3.713 8.955 6.407 1.00 2.86 H new ATOM 0 HD2 TYR B 16 -6.406 6.201 8.207 1.00 1.94 H new ATOM 0 HE1 TYR B 16 -4.955 10.820 7.406 1.00 3.73 H new ATOM 0 HE2 TYR B 16 -7.641 8.080 9.202 1.00 2.81 H new ATOM 0 HH TYR B 16 -7.828 10.264 9.433 1.00 4.63 H new ATOM 565 N LEU B 17 -3.095 7.809 4.142 1.00 1.20 N ATOM 566 CA LEU B 17 -2.711 9.073 3.420 1.00 1.20 C ATOM 567 C LEU B 17 -2.672 8.966 1.865 1.00 1.36 C ATOM 568 O LEU B 17 -2.898 9.950 1.188 1.00 1.69 O ATOM 569 CB LEU B 17 -1.341 9.510 4.052 1.00 1.43 C ATOM 570 CG LEU B 17 -0.212 8.471 3.909 1.00 1.96 C ATOM 571 CD1 LEU B 17 0.507 8.628 2.568 1.00 2.72 C ATOM 572 CD2 LEU B 17 0.800 8.726 5.020 1.00 2.83 C ATOM 0 H LEU B 17 -2.311 7.242 4.465 1.00 1.20 H new ATOM 0 HA LEU B 17 -3.483 9.830 3.559 1.00 1.20 H new ATOM 0 HB2 LEU B 17 -1.021 10.442 3.586 1.00 1.43 H new ATOM 0 HB3 LEU B 17 -1.494 9.719 5.111 1.00 1.43 H new ATOM 0 HG LEU B 17 -0.638 7.469 3.967 1.00 1.96 H new ATOM 0 HD11 LEU B 17 1.299 7.884 2.491 1.00 2.72 H new ATOM 0 HD12 LEU B 17 -0.205 8.486 1.755 1.00 2.72 H new ATOM 0 HD13 LEU B 17 0.939 9.626 2.502 1.00 2.72 H new ATOM 0 HD21 LEU B 17 1.613 8.004 4.944 1.00 2.83 H new ATOM 0 HD22 LEU B 17 1.201 9.735 4.923 1.00 2.83 H new ATOM 0 HD23 LEU B 17 0.311 8.622 5.989 1.00 2.83 H new ATOM 584 N VAL B 18 -2.388 7.816 1.310 1.00 1.17 N ATOM 585 CA VAL B 18 -2.357 7.683 -0.200 1.00 1.33 C ATOM 586 C VAL B 18 -3.838 7.603 -0.748 1.00 1.29 C ATOM 587 O VAL B 18 -4.167 8.126 -1.789 1.00 1.29 O ATOM 588 CB VAL B 18 -1.508 6.414 -0.512 1.00 1.41 C ATOM 589 CG1 VAL B 18 -2.367 5.179 -0.516 1.00 1.32 C ATOM 590 CG2 VAL B 18 -0.841 6.565 -1.881 1.00 1.39 C ATOM 0 H VAL B 18 -2.176 6.961 1.824 1.00 1.17 H new ATOM 0 HA VAL B 18 -1.902 8.541 -0.696 1.00 1.33 H new ATOM 0 HB VAL B 18 -0.750 6.311 0.265 1.00 1.41 H new ATOM 0 HG11 VAL B 18 -1.750 4.308 -0.736 1.00 1.32 H new ATOM 0 HG12 VAL B 18 -2.832 5.056 0.462 1.00 1.32 H new ATOM 0 HG13 VAL B 18 -3.142 5.277 -1.277 1.00 1.32 H new ATOM 0 HG21 VAL B 18 -0.248 5.676 -2.097 1.00 1.39 H new ATOM 0 HG22 VAL B 18 -1.607 6.685 -2.647 1.00 1.39 H new ATOM 0 HG23 VAL B 18 -0.193 7.441 -1.875 1.00 1.39 H new ATOM 600 N CYS B 19 -4.687 6.933 -0.013 1.00 1.33 N ATOM 601 CA CYS B 19 -6.162 6.693 -0.260 1.00 1.29 C ATOM 602 C CYS B 19 -7.107 7.269 -1.377 1.00 1.51 C ATOM 603 O CYS B 19 -8.283 7.395 -1.092 1.00 1.46 O ATOM 604 CB CYS B 19 -6.749 6.975 1.167 1.00 2.60 C ATOM 605 SG CYS B 19 -6.790 5.703 2.453 1.00 3.06 S ATOM 0 H CYS B 19 -4.382 6.489 0.853 1.00 1.33 H new ATOM 0 HA CYS B 19 -6.160 5.724 -0.759 1.00 1.29 H new ATOM 0 HB2 CYS B 19 -6.192 7.818 1.576 1.00 2.60 H new ATOM 0 HB3 CYS B 19 -7.776 7.311 1.024 1.00 2.60 H new ATOM 611 N GLY B 20 -6.681 7.593 -2.567 1.00 2.46 N ATOM 612 CA GLY B 20 -7.621 8.142 -3.645 1.00 3.62 C ATOM 613 C GLY B 20 -9.143 7.827 -3.535 1.00 3.48 C ATOM 614 O GLY B 20 -9.984 8.701 -3.579 1.00 3.83 O ATOM 0 H GLY B 20 -5.709 7.507 -2.864 1.00 2.46 H new ATOM 0 HA2 GLY B 20 -7.507 9.226 -3.663 1.00 3.62 H new ATOM 0 HA3 GLY B 20 -7.274 7.769 -4.609 1.00 3.62 H new ATOM 618 N GLU B 21 -9.424 6.563 -3.389 1.00 3.21 N ATOM 619 CA GLU B 21 -10.830 5.981 -3.265 1.00 3.10 C ATOM 620 C GLU B 21 -10.998 5.173 -1.954 1.00 2.28 C ATOM 621 O GLU B 21 -11.699 4.181 -1.886 1.00 2.68 O ATOM 622 CB GLU B 21 -11.061 4.994 -4.339 1.00 3.89 C ATOM 623 CG GLU B 21 -10.594 5.446 -5.758 1.00 4.40 C ATOM 624 CD GLU B 21 -10.425 4.221 -6.648 1.00 5.66 C ATOM 625 OE1 GLU B 21 -11.437 3.651 -6.995 1.00 6.19 O ATOM 626 OE2 GLU B 21 -9.272 3.935 -6.912 1.00 6.09 O ATOM 0 H GLU B 21 -8.698 5.848 -3.346 1.00 3.21 H new ATOM 0 HA GLU B 21 -11.516 6.827 -3.305 1.00 3.10 H new ATOM 0 HB2 GLU B 21 -10.545 4.069 -4.080 1.00 3.89 H new ATOM 0 HB3 GLU B 21 -12.126 4.764 -4.379 1.00 3.89 H new ATOM 0 HG2 GLU B 21 -11.324 6.128 -6.193 1.00 4.40 H new ATOM 0 HG3 GLU B 21 -9.652 5.991 -5.687 1.00 4.40 H new ATOM 633 N ARG B 22 -10.369 5.583 -0.921 1.00 1.65 N ATOM 634 CA ARG B 22 -10.455 4.837 0.376 1.00 1.83 C ATOM 635 C ARG B 22 -11.664 3.949 0.868 1.00 1.02 C ATOM 636 O ARG B 22 -12.581 4.318 1.577 1.00 1.41 O ATOM 637 CB ARG B 22 -10.070 5.875 1.437 1.00 2.97 C ATOM 638 CG ARG B 22 -10.136 5.268 2.861 1.00 3.60 C ATOM 639 CD ARG B 22 -9.513 3.859 2.851 1.00 3.29 C ATOM 640 NE ARG B 22 -10.035 3.230 4.114 1.00 3.89 N ATOM 641 CZ ARG B 22 -10.881 2.293 4.013 1.00 3.44 C ATOM 642 NH1 ARG B 22 -12.004 2.556 3.534 1.00 2.63 N ATOM 643 NH2 ARG B 22 -10.579 1.145 4.379 1.00 4.34 N ATOM 0 H ARG B 22 -9.782 6.417 -0.897 1.00 1.65 H new ATOM 0 HA ARG B 22 -9.813 3.978 0.182 1.00 1.83 H new ATOM 0 HB2 ARG B 22 -9.063 6.243 1.242 1.00 2.97 H new ATOM 0 HB3 ARG B 22 -10.741 6.732 1.372 1.00 2.97 H new ATOM 0 HG2 ARG B 22 -9.603 5.907 3.565 1.00 3.60 H new ATOM 0 HG3 ARG B 22 -11.171 5.217 3.198 1.00 3.60 H new ATOM 0 HD2 ARG B 22 -9.814 3.294 1.968 1.00 3.29 H new ATOM 0 HD3 ARG B 22 -8.424 3.903 2.846 1.00 3.29 H new ATOM 0 HE ARG B 22 -9.716 3.550 5.028 1.00 3.89 H new ATOM 0 HH11 ARG B 22 -12.221 3.507 3.235 1.00 2.63 H new ATOM 0 HH12 ARG B 22 -12.704 1.820 3.441 1.00 2.63 H new ATOM 0 HH21 ARG B 22 -9.651 0.959 4.760 1.00 4.34 H new ATOM 0 HH22 ARG B 22 -11.259 0.389 4.299 1.00 4.34 H new ATOM 657 N GLY B 23 -11.537 2.718 0.442 1.00 0.47 N ATOM 658 CA GLY B 23 -12.496 1.578 0.726 1.00 0.78 C ATOM 659 C GLY B 23 -11.753 0.423 1.464 1.00 0.75 C ATOM 660 O GLY B 23 -12.097 0.081 2.582 1.00 1.43 O ATOM 0 H GLY B 23 -10.748 2.428 -0.136 1.00 0.47 H new ATOM 0 HA2 GLY B 23 -13.326 1.934 1.336 1.00 0.78 H new ATOM 0 HA3 GLY B 23 -12.921 1.209 -0.207 1.00 0.78 H new ATOM 664 N PHE B 24 -10.770 -0.063 0.753 1.00 0.80 N ATOM 665 CA PHE B 24 -9.755 -1.171 0.989 1.00 0.79 C ATOM 666 C PHE B 24 -9.921 -2.311 -0.054 1.00 1.05 C ATOM 667 O PHE B 24 -10.448 -3.375 0.197 1.00 1.45 O ATOM 668 CB PHE B 24 -9.873 -1.759 2.455 1.00 1.48 C ATOM 669 CG PHE B 24 -9.057 -0.940 3.495 1.00 1.03 C ATOM 670 CD1 PHE B 24 -8.243 0.145 3.174 1.00 1.00 C ATOM 671 CD2 PHE B 24 -9.134 -1.305 4.824 1.00 1.93 C ATOM 672 CE1 PHE B 24 -7.540 0.830 4.146 1.00 1.07 C ATOM 673 CE2 PHE B 24 -8.433 -0.623 5.798 1.00 1.68 C ATOM 674 CZ PHE B 24 -7.636 0.445 5.462 1.00 0.52 C ATOM 0 H PHE B 24 -10.598 0.348 -0.165 1.00 0.80 H new ATOM 0 HA PHE B 24 -8.764 -0.732 0.873 1.00 0.79 H new ATOM 0 HB2 PHE B 24 -10.921 -1.775 2.753 1.00 1.48 H new ATOM 0 HB3 PHE B 24 -9.525 -2.792 2.457 1.00 1.48 H new ATOM 0 HD1 PHE B 24 -8.160 0.457 2.143 1.00 1.00 H new ATOM 0 HD2 PHE B 24 -9.756 -2.141 5.108 1.00 1.93 H new ATOM 0 HE1 PHE B 24 -6.915 1.667 3.872 1.00 1.07 H new ATOM 0 HE2 PHE B 24 -8.511 -0.931 6.830 1.00 1.68 H new ATOM 0 HZ PHE B 24 -7.089 0.978 6.226 1.00 0.52 H new ATOM 684 N PHE B 25 -9.434 -2.039 -1.234 1.00 1.16 N ATOM 685 CA PHE B 25 -9.513 -3.025 -2.372 1.00 1.79 C ATOM 686 C PHE B 25 -8.335 -4.044 -2.416 1.00 2.03 C ATOM 687 O PHE B 25 -7.595 -4.145 -3.378 1.00 2.46 O ATOM 688 CB PHE B 25 -9.565 -2.220 -3.711 1.00 2.03 C ATOM 689 CG PHE B 25 -10.725 -1.215 -3.820 1.00 2.50 C ATOM 690 CD1 PHE B 25 -11.864 -1.292 -3.043 1.00 2.39 C ATOM 691 CD2 PHE B 25 -10.625 -0.195 -4.747 1.00 3.50 C ATOM 692 CE1 PHE B 25 -12.880 -0.369 -3.192 1.00 3.21 C ATOM 693 CE2 PHE B 25 -11.637 0.731 -4.899 1.00 4.10 C ATOM 694 CZ PHE B 25 -12.766 0.642 -4.121 1.00 3.92 C ATOM 0 H PHE B 25 -8.974 -1.160 -1.470 1.00 1.16 H new ATOM 0 HA PHE B 25 -10.412 -3.622 -2.221 1.00 1.79 H new ATOM 0 HB2 PHE B 25 -8.625 -1.681 -3.831 1.00 2.03 H new ATOM 0 HB3 PHE B 25 -9.636 -2.925 -4.539 1.00 2.03 H new ATOM 0 HD1 PHE B 25 -11.961 -2.081 -2.312 1.00 2.39 H new ATOM 0 HD2 PHE B 25 -9.741 -0.121 -5.362 1.00 3.50 H new ATOM 0 HE1 PHE B 25 -13.766 -0.440 -2.579 1.00 3.21 H new ATOM 0 HE2 PHE B 25 -11.542 1.523 -5.627 1.00 4.10 H new ATOM 0 HZ PHE B 25 -13.562 1.363 -4.237 1.00 3.92 H new ATOM 704 N TYR B 26 -8.172 -4.787 -1.357 1.00 1.87 N ATOM 705 CA TYR B 26 -7.064 -5.808 -1.308 1.00 2.19 C ATOM 706 C TYR B 26 -7.459 -7.173 -0.681 1.00 1.67 C ATOM 707 O TYR B 26 -8.480 -7.307 -0.043 1.00 1.95 O ATOM 708 CB TYR B 26 -5.882 -5.138 -0.544 1.00 2.56 C ATOM 709 CG TYR B 26 -6.256 -4.679 0.878 1.00 2.24 C ATOM 710 CD1 TYR B 26 -6.573 -5.586 1.872 1.00 1.96 C ATOM 711 CD2 TYR B 26 -6.264 -3.334 1.188 1.00 3.07 C ATOM 712 CE1 TYR B 26 -6.888 -5.145 3.145 1.00 2.59 C ATOM 713 CE2 TYR B 26 -6.579 -2.906 2.463 1.00 3.59 C ATOM 714 CZ TYR B 26 -6.891 -3.813 3.443 1.00 3.38 C ATOM 715 OH TYR B 26 -7.197 -3.402 4.718 1.00 4.33 O ATOM 0 H TYR B 26 -8.752 -4.739 -0.520 1.00 1.87 H new ATOM 0 HA TYR B 26 -6.790 -6.078 -2.328 1.00 2.19 H new ATOM 0 HB2 TYR B 26 -5.052 -5.842 -0.484 1.00 2.56 H new ATOM 0 HB3 TYR B 26 -5.531 -4.278 -1.115 1.00 2.56 H new ATOM 0 HD1 TYR B 26 -6.575 -6.644 1.654 1.00 1.96 H new ATOM 0 HD2 TYR B 26 -6.021 -2.609 0.426 1.00 3.07 H new ATOM 0 HE1 TYR B 26 -7.135 -5.864 3.913 1.00 2.59 H new ATOM 0 HE2 TYR B 26 -6.580 -1.850 2.690 1.00 3.59 H new ATOM 0 HH TYR B 26 -7.559 -2.492 4.690 1.00 4.33 H new