USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 491 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 THR OG1 : rot -28:sc= 0.938 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -147:sc= 1.17 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0842 K(o=-0.084,f=-3.4!) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.93 USER MOD Single : A 21 SER OG : rot 89:sc= 0.479 USER MOD Single : A 34 THR OG1 : rot 23:sc= 0.193 USER MOD Single : A 37 LYS NZ :NH3+ 171:sc= 1.25 (180deg=1.17) USER MOD Single : A 42 MET CE :methyl 162:sc= -2.2 (180deg=-4.78!) USER MOD Single : A 46 ASN : amide:sc= -0.146 X(o=-0.15,f=0) USER MOD Single : B 5 THR OG1 : rot 13:sc= 1.89 USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 12 TYR OH : rot 30:sc= 0 USER MOD Single : B 16 SER OG : rot 180:sc= 0.0264 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 18 GLN : amide:sc= -1.89! K(o=-1.9!,f=-0.28) USER MOD Single : B 19 THR OG1 : rot -150:sc= -0.395 USER MOD Single : B 21 SER OG : rot 54:sc= -0.463! USER MOD Single : B 37 LYS NZ :NH3+ 137:sc= 0.827 (180deg=-0.172) USER MOD Single : B 42 MET CE :methyl 150:sc= -1.91 (180deg=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -7.055 1.263 -10.919 1.00 3.14 N ATOM 73 CA THR A 5 -6.929 1.295 -9.480 1.00 3.01 C ATOM 74 C THR A 5 -8.300 0.996 -8.945 1.00 2.85 C ATOM 75 O THR A 5 -9.274 1.070 -9.696 1.00 2.89 O ATOM 76 CB THR A 5 -6.453 2.660 -8.950 1.00 3.29 C ATOM 77 OG1 THR A 5 -7.288 3.710 -9.455 1.00 3.55 O ATOM 78 CG2 THR A 5 -5.005 2.916 -9.335 1.00 3.52 C ATOM 0 HA THR A 5 -6.179 0.572 -9.159 1.00 3.01 H new ATOM 0 HB THR A 5 -6.523 2.644 -7.862 1.00 3.29 H new ATOM 0 HG1 THR A 5 -7.659 3.445 -10.322 1.00 3.55 H new ATOM 0 HG21 THR A 5 -4.692 3.886 -8.949 1.00 3.52 H new ATOM 0 HG22 THR A 5 -4.373 2.136 -8.911 1.00 3.52 H new ATOM 0 HG23 THR A 5 -4.911 2.910 -10.421 1.00 3.52 H new ATOM 86 N LEU A 6 -8.414 0.639 -7.687 1.00 2.72 N ATOM 87 CA LEU A 6 -9.731 0.352 -7.156 1.00 2.62 C ATOM 88 C LEU A 6 -10.638 1.578 -7.277 1.00 2.85 C ATOM 89 O LEU A 6 -11.862 1.467 -7.290 1.00 2.79 O ATOM 90 CB LEU A 6 -9.639 -0.154 -5.735 1.00 2.55 C ATOM 91 CG LEU A 6 -10.022 -1.613 -5.574 1.00 2.31 C ATOM 92 CD1 LEU A 6 -10.025 -2.007 -4.109 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.375 -1.876 -6.214 1.00 2.25 C ATOM 0 H LEU A 6 -7.641 0.542 -7.029 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.182 -0.444 -7.748 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -8.619 -0.015 -5.376 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -10.286 0.453 -5.101 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.279 -2.227 -6.083 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -10.302 -3.057 -4.015 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -9.030 -1.855 -3.689 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -10.744 -1.392 -3.568 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -11.638 -2.927 -6.091 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.131 -1.255 -5.734 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.328 -1.636 -7.276 1.00 2.25 H new ATOM 105 N TYR A 7 -10.007 2.741 -7.392 1.00 3.13 N ATOM 106 CA TYR A 7 -10.712 4.014 -7.552 1.00 3.41 C ATOM 107 C TYR A 7 -11.472 4.045 -8.874 1.00 3.42 C ATOM 108 O TYR A 7 -12.593 4.538 -8.964 1.00 3.50 O ATOM 109 CB TYR A 7 -9.724 5.182 -7.564 1.00 3.74 C ATOM 110 CG TYR A 7 -9.169 5.571 -6.221 1.00 3.86 C ATOM 111 CD1 TYR A 7 -10.011 6.049 -5.228 1.00 3.98 C ATOM 112 CD2 TYR A 7 -7.819 5.425 -5.930 1.00 3.89 C ATOM 113 CE1 TYR A 7 -9.525 6.381 -3.983 1.00 4.16 C ATOM 114 CE2 TYR A 7 -7.326 5.749 -4.682 1.00 4.04 C ATOM 115 CZ TYR A 7 -8.106 6.349 -3.780 1.00 4.20 C ATOM 116 OH TYR A 7 -7.703 6.550 -2.468 1.00 4.39 O ATOM 0 H TYR A 7 -8.991 2.831 -7.377 1.00 3.13 H new ATOM 0 HA TYR A 7 -11.402 4.108 -6.713 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -8.893 4.926 -8.221 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -10.219 6.050 -7.999 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -11.065 6.163 -5.434 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -7.147 5.053 -6.689 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -10.194 6.658 -3.182 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -6.301 5.515 -4.433 1.00 4.04 H new ATOM 0 HH TYR A 7 -6.725 6.512 -2.417 1.00 4.39 H new ATOM 126 N ASP A 8 -10.831 3.483 -9.887 1.00 3.37 N ATOM 127 CA ASP A 8 -11.344 3.447 -11.251 1.00 3.45 C ATOM 128 C ASP A 8 -12.604 2.625 -11.317 1.00 3.21 C ATOM 129 O ASP A 8 -13.598 3.038 -11.913 1.00 3.31 O ATOM 130 CB ASP A 8 -10.280 2.870 -12.191 1.00 3.49 C ATOM 131 CG ASP A 8 -9.162 3.847 -12.487 1.00 3.79 C ATOM 132 OD1 ASP A 8 -9.393 4.822 -13.235 1.00 4.13 O ATOM 133 OD2 ASP A 8 -8.041 3.636 -11.976 1.00 3.72 O ATOM 0 H ASP A 8 -9.923 3.030 -9.784 1.00 3.37 H new ATOM 0 HA ASP A 8 -11.581 4.463 -11.566 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -9.859 1.969 -11.745 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -10.753 2.572 -13.127 1.00 3.49 H new ATOM 138 N VAL A 9 -12.564 1.470 -10.679 1.00 2.91 N ATOM 139 CA VAL A 9 -13.697 0.586 -10.662 1.00 2.70 C ATOM 140 C VAL A 9 -14.805 1.219 -9.856 1.00 2.72 C ATOM 141 O VAL A 9 -15.969 1.185 -10.228 1.00 2.70 O ATOM 142 CB VAL A 9 -13.319 -0.767 -10.051 1.00 2.43 C ATOM 143 CG1 VAL A 9 -14.535 -1.651 -9.917 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.250 -1.450 -10.885 1.00 2.45 C ATOM 0 H VAL A 9 -11.752 1.128 -10.166 1.00 2.91 H new ATOM 0 HA VAL A 9 -14.032 0.418 -11.686 1.00 2.70 H new ATOM 0 HB VAL A 9 -12.915 -0.590 -9.054 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.244 -2.607 -9.481 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.268 -1.166 -9.272 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -14.973 -1.819 -10.901 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -11.995 -2.409 -10.435 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -12.625 -1.612 -11.896 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.361 -0.820 -10.924 1.00 2.45 H new ATOM 154 N ALA A 10 -14.404 1.815 -8.755 1.00 2.80 N ATOM 155 CA ALA A 10 -15.324 2.479 -7.844 1.00 2.91 C ATOM 156 C ALA A 10 -16.117 3.568 -8.546 1.00 3.14 C ATOM 157 O ALA A 10 -17.348 3.599 -8.483 1.00 3.12 O ATOM 158 CB ALA A 10 -14.528 3.053 -6.687 1.00 3.09 C ATOM 0 H ALA A 10 -13.428 1.856 -8.461 1.00 2.80 H new ATOM 0 HA ALA A 10 -16.047 1.752 -7.473 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -15.203 3.555 -5.994 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -14.008 2.248 -6.168 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -13.800 3.770 -7.067 1.00 3.09 H new ATOM 164 N GLU A 11 -15.412 4.414 -9.266 1.00 3.37 N ATOM 165 CA GLU A 11 -16.044 5.516 -9.969 1.00 3.64 C ATOM 166 C GLU A 11 -16.923 4.977 -11.086 1.00 3.52 C ATOM 167 O GLU A 11 -18.076 5.388 -11.234 1.00 3.57 O ATOM 168 CB GLU A 11 -15.002 6.514 -10.485 1.00 3.95 C ATOM 169 CG GLU A 11 -14.336 7.296 -9.357 1.00 4.31 C ATOM 170 CD GLU A 11 -13.564 8.514 -9.829 1.00 4.89 C ATOM 171 OE1 GLU A 11 -14.016 9.171 -10.791 1.00 5.24 O ATOM 172 OE2 GLU A 11 -12.489 8.809 -9.263 1.00 5.23 O ATOM 0 H GLU A 11 -14.400 4.362 -9.382 1.00 3.37 H new ATOM 0 HA GLU A 11 -16.680 6.063 -9.273 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -14.240 5.979 -11.051 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -15.480 7.211 -11.173 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -15.100 7.614 -8.648 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -13.658 6.633 -8.819 1.00 4.31 H new ATOM 179 N TYR A 12 -16.367 4.062 -11.867 1.00 3.40 N ATOM 180 CA TYR A 12 -17.084 3.439 -12.969 1.00 3.35 C ATOM 181 C TYR A 12 -18.312 2.669 -12.474 1.00 3.08 C ATOM 182 O TYR A 12 -19.313 2.563 -13.183 1.00 3.11 O ATOM 183 CB TYR A 12 -16.152 2.483 -13.711 1.00 3.31 C ATOM 184 CG TYR A 12 -16.763 1.858 -14.942 1.00 3.39 C ATOM 185 CD1 TYR A 12 -17.172 2.656 -15.994 1.00 3.70 C ATOM 186 CD2 TYR A 12 -16.934 0.486 -15.052 1.00 3.19 C ATOM 187 CE1 TYR A 12 -17.737 2.116 -17.126 1.00 3.82 C ATOM 188 CE2 TYR A 12 -17.499 -0.071 -16.184 1.00 3.34 C ATOM 189 CZ TYR A 12 -17.870 0.669 -17.196 1.00 3.64 C ATOM 190 OH TYR A 12 -18.465 0.194 -18.349 1.00 3.82 O ATOM 0 H TYR A 12 -15.409 3.732 -11.755 1.00 3.40 H new ATOM 0 HA TYR A 12 -17.424 4.228 -13.640 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -15.250 3.023 -14.000 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -15.844 1.690 -13.029 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -17.045 3.726 -15.926 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -16.621 -0.156 -14.242 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -18.071 2.746 -17.937 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -17.637 -1.141 -16.234 1.00 3.34 H new ATOM 0 HH TYR A 12 -18.986 -0.610 -18.141 1.00 3.82 H new ATOM 200 N ALA A 13 -18.243 2.145 -11.250 1.00 2.87 N ATOM 201 CA ALA A 13 -19.352 1.373 -10.700 1.00 2.66 C ATOM 202 C ALA A 13 -20.407 2.311 -10.144 1.00 2.78 C ATOM 203 O ALA A 13 -21.595 1.986 -10.074 1.00 2.70 O ATOM 204 CB ALA A 13 -18.857 0.464 -9.602 1.00 2.47 C ATOM 0 H ALA A 13 -17.440 2.240 -10.628 1.00 2.87 H new ATOM 0 HA ALA A 13 -19.788 0.768 -11.495 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -19.693 -0.108 -9.198 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -18.110 -0.220 -10.005 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -18.410 1.062 -8.808 1.00 2.47 H new ATOM 210 N GLY A 14 -19.945 3.481 -9.738 1.00 3.02 N ATOM 211 CA GLY A 14 -20.822 4.490 -9.204 1.00 3.22 C ATOM 212 C GLY A 14 -20.977 4.327 -7.723 1.00 3.21 C ATOM 213 O GLY A 14 -22.047 4.559 -7.155 1.00 3.28 O ATOM 0 H GLY A 14 -18.962 3.750 -9.771 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -20.423 5.480 -9.426 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -21.797 4.423 -9.686 1.00 3.22 H new ATOM 217 N VAL A 15 -19.895 3.886 -7.113 1.00 3.16 N ATOM 218 CA VAL A 15 -19.841 3.638 -5.688 1.00 3.22 C ATOM 219 C VAL A 15 -18.520 4.112 -5.124 1.00 3.39 C ATOM 220 O VAL A 15 -17.507 4.081 -5.816 1.00 3.33 O ATOM 221 CB VAL A 15 -20.019 2.153 -5.385 1.00 2.96 C ATOM 222 CG1 VAL A 15 -21.461 1.754 -5.545 1.00 2.89 C ATOM 223 CG2 VAL A 15 -19.155 1.351 -6.316 1.00 2.72 C ATOM 0 H VAL A 15 -19.020 3.688 -7.599 1.00 3.16 H new ATOM 0 HA VAL A 15 -20.656 4.191 -5.220 1.00 3.22 H new ATOM 0 HB VAL A 15 -19.722 1.959 -4.354 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -21.571 0.692 -5.325 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -22.077 2.333 -4.857 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -21.781 1.948 -6.569 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.279 0.289 -6.103 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -19.447 1.551 -7.347 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -18.111 1.630 -6.174 1.00 2.72 H new ATOM 233 N SER A 16 -18.533 4.584 -3.897 1.00 3.63 N ATOM 234 CA SER A 16 -17.316 5.065 -3.270 1.00 3.82 C ATOM 235 C SER A 16 -16.232 3.996 -3.302 1.00 3.58 C ATOM 236 O SER A 16 -16.509 2.793 -3.291 1.00 3.34 O ATOM 237 CB SER A 16 -17.577 5.521 -1.839 1.00 4.13 C ATOM 238 OG SER A 16 -18.614 6.485 -1.797 1.00 4.34 O ATOM 0 H SER A 16 -19.367 4.646 -3.314 1.00 3.63 H new ATOM 0 HA SER A 16 -16.966 5.926 -3.839 1.00 3.82 H new ATOM 0 HB2 SER A 16 -17.847 4.663 -1.223 1.00 4.13 H new ATOM 0 HB3 SER A 16 -16.666 5.943 -1.415 1.00 4.13 H new ATOM 0 HG SER A 16 -18.766 6.762 -0.869 1.00 4.34 H new ATOM 244 N TYR A 17 -15.009 4.463 -3.333 1.00 3.68 N ATOM 245 CA TYR A 17 -13.830 3.612 -3.386 1.00 3.49 C ATOM 246 C TYR A 17 -13.837 2.566 -2.286 1.00 3.42 C ATOM 247 O TYR A 17 -13.703 1.367 -2.537 1.00 3.16 O ATOM 248 CB TYR A 17 -12.619 4.510 -3.217 1.00 3.71 C ATOM 249 CG TYR A 17 -11.351 3.751 -3.045 1.00 3.56 C ATOM 250 CD1 TYR A 17 -10.808 3.014 -4.086 1.00 3.31 C ATOM 251 CD2 TYR A 17 -10.696 3.777 -1.840 1.00 3.69 C ATOM 252 CE1 TYR A 17 -9.637 2.318 -3.913 1.00 3.18 C ATOM 253 CE2 TYR A 17 -9.535 3.092 -1.656 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.007 2.330 -2.762 1.00 3.28 C ATOM 255 OH TYR A 17 -7.828 1.667 -2.510 1.00 3.16 O ATOM 0 H TYR A 17 -14.793 5.460 -3.322 1.00 3.68 H new ATOM 0 HA TYR A 17 -13.812 3.080 -4.337 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -12.531 5.160 -4.088 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -12.770 5.155 -2.351 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -11.310 2.987 -5.042 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.109 4.351 -1.024 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -9.228 1.752 -4.737 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.021 3.118 -0.706 1.00 3.55 H new ATOM 0 HH TYR A 17 -7.554 1.828 -1.583 1.00 3.16 H new ATOM 265 N GLN A 18 -14.032 3.042 -1.077 1.00 3.70 N ATOM 266 CA GLN A 18 -14.052 2.198 0.109 1.00 3.76 C ATOM 267 C GLN A 18 -15.175 1.160 0.059 1.00 3.60 C ATOM 268 O GLN A 18 -15.082 0.111 0.699 1.00 3.59 O ATOM 269 CB GLN A 18 -14.186 3.073 1.356 1.00 4.16 C ATOM 270 CG GLN A 18 -14.624 4.496 1.048 1.00 4.57 C ATOM 271 CD GLN A 18 -15.216 5.196 2.242 1.00 5.01 C ATOM 272 OE1 GLN A 18 -15.848 4.568 3.086 1.00 5.50 O ATOM 273 NE2 GLN A 18 -15.020 6.501 2.318 1.00 5.22 N ATOM 0 H GLN A 18 -14.183 4.032 -0.882 1.00 3.70 H new ATOM 0 HA GLN A 18 -13.112 1.647 0.146 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -14.907 2.617 2.035 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -13.229 3.100 1.877 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -13.767 5.065 0.687 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -15.358 4.479 0.242 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -14.488 6.980 1.592 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -15.401 7.029 3.103 1.00 5.22 H new ATOM 282 N THR A 19 -16.223 1.450 -0.704 1.00 3.52 N ATOM 283 CA THR A 19 -17.353 0.549 -0.845 1.00 3.39 C ATOM 284 C THR A 19 -16.947 -0.718 -1.584 1.00 3.07 C ATOM 285 O THR A 19 -17.001 -1.816 -1.030 1.00 3.08 O ATOM 286 CB THR A 19 -18.498 1.257 -1.604 1.00 3.36 C ATOM 287 OG1 THR A 19 -18.664 2.578 -1.075 1.00 3.65 O ATOM 288 CG2 THR A 19 -19.803 0.495 -1.488 1.00 3.31 C ATOM 0 H THR A 19 -16.310 2.314 -1.239 1.00 3.52 H new ATOM 0 HA THR A 19 -17.697 0.270 0.151 1.00 3.39 H new ATOM 0 HB THR A 19 -18.232 1.301 -2.660 1.00 3.36 H new ATOM 0 HG1 THR A 19 -19.388 3.033 -1.553 1.00 3.65 H new ATOM 0 HG21 THR A 19 -20.583 1.025 -2.035 1.00 3.31 H new ATOM 0 HG22 THR A 19 -19.680 -0.503 -1.907 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.086 0.415 -0.438 1.00 3.31 H new ATOM 296 N VAL A 20 -16.496 -0.552 -2.817 1.00 2.85 N ATOM 297 CA VAL A 20 -16.098 -1.675 -3.650 1.00 2.58 C ATOM 298 C VAL A 20 -14.840 -2.358 -3.126 1.00 2.57 C ATOM 299 O VAL A 20 -14.643 -3.553 -3.346 1.00 2.46 O ATOM 300 CB VAL A 20 -15.968 -1.269 -5.138 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.374 0.172 -5.341 1.00 2.61 C ATOM 302 CG2 VAL A 20 -14.583 -1.478 -5.712 1.00 2.31 C ATOM 0 H VAL A 20 -16.396 0.358 -3.266 1.00 2.85 H new ATOM 0 HA VAL A 20 -16.898 -2.413 -3.594 1.00 2.58 H new ATOM 0 HB VAL A 20 -16.644 -1.934 -5.676 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.274 0.433 -6.394 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -17.410 0.305 -5.031 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -15.731 0.819 -4.744 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -14.572 -1.171 -6.758 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -13.863 -0.882 -5.151 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.315 -2.532 -5.641 1.00 2.31 H new ATOM 312 N SER A 21 -13.989 -1.603 -2.448 1.00 2.73 N ATOM 313 CA SER A 21 -12.775 -2.173 -1.863 1.00 2.74 C ATOM 314 C SER A 21 -13.144 -3.334 -0.940 1.00 2.85 C ATOM 315 O SER A 21 -12.519 -4.397 -0.968 1.00 2.78 O ATOM 316 CB SER A 21 -11.988 -1.112 -1.088 1.00 2.97 C ATOM 317 OG SER A 21 -11.578 -0.050 -1.933 1.00 3.19 O ATOM 0 H SER A 21 -14.110 -0.603 -2.288 1.00 2.73 H new ATOM 0 HA SER A 21 -12.141 -2.540 -2.670 1.00 2.74 H new ATOM 0 HB2 SER A 21 -12.604 -0.718 -0.280 1.00 2.97 H new ATOM 0 HB3 SER A 21 -11.113 -1.571 -0.627 1.00 2.97 H new ATOM 0 HG SER A 21 -12.276 0.638 -1.956 1.00 3.19 H new ATOM 323 N ARG A 22 -14.182 -3.121 -0.136 1.00 3.06 N ATOM 324 CA ARG A 22 -14.670 -4.138 0.785 1.00 3.25 C ATOM 325 C ARG A 22 -15.335 -5.252 0.009 1.00 3.12 C ATOM 326 O ARG A 22 -15.326 -6.404 0.419 1.00 3.25 O ATOM 327 CB ARG A 22 -15.670 -3.533 1.770 1.00 3.54 C ATOM 328 CG ARG A 22 -15.070 -2.501 2.701 1.00 3.73 C ATOM 329 CD ARG A 22 -16.153 -1.777 3.479 1.00 3.83 C ATOM 330 NE ARG A 22 -15.904 -0.340 3.549 1.00 3.92 N ATOM 331 CZ ARG A 22 -16.753 0.538 4.075 1.00 4.17 C ATOM 332 NH1 ARG A 22 -17.909 0.127 4.583 1.00 4.31 N ATOM 333 NH2 ARG A 22 -16.451 1.830 4.087 1.00 4.44 N ATOM 0 H ARG A 22 -14.704 -2.245 -0.106 1.00 3.06 H new ATOM 0 HA ARG A 22 -13.823 -4.536 1.344 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -16.483 -3.072 1.209 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -16.107 -4.334 2.366 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -14.382 -2.987 3.393 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -14.488 -1.781 2.126 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -17.120 -1.956 3.008 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -16.210 -2.185 4.488 1.00 3.83 H new ATOM 0 HE ARG A 22 -15.024 0.012 3.171 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -18.148 -0.865 4.570 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -18.558 0.803 4.986 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -15.567 2.151 3.692 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -17.103 2.502 4.491 1.00 4.44 H new ATOM 347 N VAL A 23 -15.888 -4.887 -1.131 1.00 2.91 N ATOM 348 CA VAL A 23 -16.578 -5.822 -1.988 1.00 2.82 C ATOM 349 C VAL A 23 -15.598 -6.850 -2.533 1.00 2.72 C ATOM 350 O VAL A 23 -15.881 -8.047 -2.546 1.00 2.86 O ATOM 351 CB VAL A 23 -17.266 -5.088 -3.149 1.00 2.62 C ATOM 352 CG1 VAL A 23 -17.883 -6.076 -4.099 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.315 -4.112 -2.633 1.00 2.76 C ATOM 0 H VAL A 23 -15.870 -3.931 -1.487 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.341 -6.331 -1.399 1.00 2.82 H new ATOM 0 HB VAL A 23 -16.510 -4.515 -3.686 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.367 -5.541 -4.916 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -17.107 -6.728 -4.501 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.623 -6.676 -3.570 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -18.787 -3.606 -3.475 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.071 -4.656 -2.067 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -17.839 -3.374 -1.987 1.00 2.76 H new ATOM 363 N VAL A 24 -14.437 -6.370 -2.968 1.00 2.54 N ATOM 364 CA VAL A 24 -13.391 -7.242 -3.487 1.00 2.46 C ATOM 365 C VAL A 24 -12.894 -8.173 -2.379 1.00 2.68 C ATOM 366 O VAL A 24 -12.352 -9.248 -2.637 1.00 2.72 O ATOM 367 CB VAL A 24 -12.209 -6.416 -4.068 1.00 2.28 C ATOM 368 CG1 VAL A 24 -11.012 -7.303 -4.373 1.00 2.42 C ATOM 369 CG2 VAL A 24 -12.641 -5.667 -5.323 1.00 2.15 C ATOM 0 H VAL A 24 -14.197 -5.379 -2.971 1.00 2.54 H new ATOM 0 HA VAL A 24 -13.812 -7.839 -4.296 1.00 2.46 H new ATOM 0 HB VAL A 24 -11.910 -5.691 -3.311 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.203 -6.695 -4.778 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -10.677 -7.790 -3.457 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -11.297 -8.060 -5.103 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -11.799 -5.095 -5.713 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -12.975 -6.381 -6.076 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.458 -4.988 -5.079 1.00 2.15 H new ATOM 508 N THR A 34 -25.104 -3.126 -5.940 1.00 2.54 N ATOM 509 CA THR A 34 -23.815 -2.523 -5.706 1.00 2.50 C ATOM 510 C THR A 34 -22.691 -3.505 -5.999 1.00 2.40 C ATOM 511 O THR A 34 -21.716 -3.154 -6.656 1.00 2.28 O ATOM 512 CB THR A 34 -23.710 -2.021 -4.271 1.00 2.73 C ATOM 513 OG1 THR A 34 -24.831 -1.171 -4.004 1.00 2.86 O ATOM 514 CG2 THR A 34 -22.412 -1.266 -4.074 1.00 2.75 C ATOM 0 HA THR A 34 -23.716 -1.675 -6.384 1.00 2.50 H new ATOM 0 HB THR A 34 -23.716 -2.864 -3.580 1.00 2.73 H new ATOM 0 HG1 THR A 34 -25.562 -1.391 -4.619 1.00 2.86 H new ATOM 0 HG21 THR A 34 -22.349 -0.913 -3.045 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.571 -1.927 -4.282 1.00 2.75 H new ATOM 0 HG23 THR A 34 -22.380 -0.414 -4.753 1.00 2.75 H new ATOM 522 N ARG A 35 -22.846 -4.740 -5.542 1.00 2.51 N ATOM 523 CA ARG A 35 -21.843 -5.755 -5.771 1.00 2.50 C ATOM 524 C ARG A 35 -21.714 -6.006 -7.270 1.00 2.38 C ATOM 525 O ARG A 35 -20.621 -6.192 -7.796 1.00 2.33 O ATOM 526 CB ARG A 35 -22.234 -7.049 -5.057 1.00 2.77 C ATOM 527 CG ARG A 35 -21.311 -7.418 -3.914 1.00 2.94 C ATOM 528 CD ARG A 35 -21.622 -6.632 -2.649 1.00 3.35 C ATOM 529 NE ARG A 35 -22.767 -7.179 -1.919 1.00 3.39 N ATOM 530 CZ ARG A 35 -22.684 -8.181 -1.035 1.00 3.73 C ATOM 531 NH1 ARG A 35 -21.512 -8.754 -0.779 1.00 4.16 N ATOM 532 NH2 ARG A 35 -23.768 -8.606 -0.398 1.00 3.92 N ATOM 0 H ARG A 35 -23.658 -5.057 -5.012 1.00 2.51 H new ATOM 0 HA ARG A 35 -20.886 -5.414 -5.376 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -23.250 -6.949 -4.674 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -22.245 -7.864 -5.781 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -21.399 -8.485 -3.708 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -20.278 -7.234 -4.209 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -20.747 -6.633 -2.000 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -21.824 -5.593 -2.910 1.00 3.35 H new ATOM 0 HE ARG A 35 -23.685 -6.771 -2.095 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -20.671 -8.431 -1.257 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -21.454 -9.517 -0.105 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -24.671 -8.169 -0.581 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -23.698 -9.370 0.274 1.00 3.92 H new ATOM 546 N GLU A 36 -22.859 -5.980 -7.938 1.00 2.39 N ATOM 547 CA GLU A 36 -22.933 -6.199 -9.375 1.00 2.38 C ATOM 548 C GLU A 36 -22.295 -5.039 -10.125 1.00 2.27 C ATOM 549 O GLU A 36 -21.681 -5.225 -11.169 1.00 2.33 O ATOM 550 CB GLU A 36 -24.390 -6.363 -9.819 1.00 2.47 C ATOM 551 CG GLU A 36 -25.208 -7.293 -8.935 1.00 2.59 C ATOM 552 CD GLU A 36 -26.626 -7.485 -9.445 1.00 3.03 C ATOM 553 OE1 GLU A 36 -27.151 -6.569 -10.113 1.00 3.21 O ATOM 554 OE2 GLU A 36 -27.220 -8.558 -9.187 1.00 3.55 O ATOM 0 H GLU A 36 -23.763 -5.806 -7.498 1.00 2.39 H new ATOM 0 HA GLU A 36 -22.387 -7.113 -9.607 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -24.866 -5.383 -9.835 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -24.407 -6.742 -10.841 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -24.712 -8.262 -8.877 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -25.241 -6.890 -7.923 1.00 2.59 H new ATOM 561 N LYS A 37 -22.437 -3.843 -9.569 1.00 2.21 N ATOM 562 CA LYS A 37 -21.898 -2.638 -10.180 1.00 2.23 C ATOM 563 C LYS A 37 -20.383 -2.624 -10.096 1.00 2.19 C ATOM 564 O LYS A 37 -19.709 -2.338 -11.080 1.00 2.26 O ATOM 565 CB LYS A 37 -22.472 -1.393 -9.502 1.00 2.31 C ATOM 566 CG LYS A 37 -23.595 -0.733 -10.286 1.00 2.44 C ATOM 567 CD LYS A 37 -24.734 -0.297 -9.376 1.00 2.48 C ATOM 568 CE LYS A 37 -24.253 0.624 -8.263 1.00 2.57 C ATOM 569 NZ LYS A 37 -24.007 2.011 -8.750 1.00 2.84 N ATOM 0 H LYS A 37 -22.926 -3.682 -8.688 1.00 2.21 H new ATOM 0 HA LYS A 37 -22.187 -2.632 -11.231 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -22.842 -1.666 -8.514 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -21.671 -0.669 -9.353 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -23.205 0.132 -10.822 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -23.973 -1.428 -11.036 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -25.495 0.214 -9.966 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -25.207 -1.177 -8.940 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -24.996 0.647 -7.465 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -23.335 0.223 -7.833 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -23.830 2.637 -7.939 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -23.179 2.016 -9.379 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -24.841 2.348 -9.272 1.00 2.84 H new ATOM 583 N VAL A 38 -19.852 -2.937 -8.920 1.00 2.13 N ATOM 584 CA VAL A 38 -18.405 -2.964 -8.732 1.00 2.10 C ATOM 585 C VAL A 38 -17.801 -4.079 -9.585 1.00 2.10 C ATOM 586 O VAL A 38 -16.795 -3.881 -10.263 1.00 2.14 O ATOM 587 CB VAL A 38 -18.024 -3.144 -7.253 1.00 2.11 C ATOM 588 CG1 VAL A 38 -18.922 -2.298 -6.365 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.073 -4.590 -6.836 1.00 2.12 C ATOM 0 H VAL A 38 -20.395 -3.174 -8.089 1.00 2.13 H new ATOM 0 HA VAL A 38 -18.001 -2.003 -9.051 1.00 2.10 H new ATOM 0 HB VAL A 38 -16.995 -2.805 -7.134 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -18.638 -2.438 -5.322 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -18.813 -1.247 -6.633 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -19.960 -2.602 -6.502 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -17.797 -4.675 -5.785 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.082 -4.976 -6.979 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -17.375 -5.167 -7.442 1.00 2.12 H new ATOM 599 N GLU A 39 -18.442 -5.248 -9.548 1.00 2.16 N ATOM 600 CA GLU A 39 -18.007 -6.398 -10.325 1.00 2.30 C ATOM 601 C GLU A 39 -18.070 -6.061 -11.797 1.00 2.42 C ATOM 602 O GLU A 39 -17.173 -6.415 -12.557 1.00 2.56 O ATOM 603 CB GLU A 39 -18.861 -7.631 -10.024 1.00 2.46 C ATOM 604 CG GLU A 39 -18.114 -8.702 -9.241 1.00 2.53 C ATOM 605 CD GLU A 39 -17.802 -9.940 -10.071 1.00 2.89 C ATOM 606 OE1 GLU A 39 -18.427 -10.112 -11.146 1.00 3.12 O ATOM 607 OE2 GLU A 39 -16.937 -10.745 -9.661 1.00 3.27 O ATOM 0 H GLU A 39 -19.272 -5.419 -8.980 1.00 2.16 H new ATOM 0 HA GLU A 39 -16.980 -6.635 -10.047 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -19.742 -7.326 -9.460 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.216 -8.057 -10.962 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -17.183 -8.283 -8.861 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -18.709 -8.993 -8.375 1.00 2.53 H new ATOM 614 N ALA A 40 -19.133 -5.368 -12.201 1.00 2.42 N ATOM 615 CA ALA A 40 -19.260 -4.951 -13.582 1.00 2.60 C ATOM 616 C ALA A 40 -18.108 -4.036 -13.911 1.00 2.65 C ATOM 617 O ALA A 40 -17.323 -4.317 -14.805 1.00 2.86 O ATOM 618 CB ALA A 40 -20.569 -4.225 -13.840 1.00 2.61 C ATOM 0 H ALA A 40 -19.905 -5.090 -11.596 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.249 -5.840 -14.213 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -20.621 -3.931 -14.888 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.404 -4.886 -13.607 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -20.623 -3.337 -13.211 1.00 2.61 H new ATOM 624 N ALA A 41 -17.977 -2.970 -13.131 1.00 2.52 N ATOM 625 CA ALA A 41 -16.928 -1.995 -13.335 1.00 2.63 C ATOM 626 C ALA A 41 -15.543 -2.618 -13.454 1.00 2.66 C ATOM 627 O ALA A 41 -14.823 -2.350 -14.411 1.00 2.89 O ATOM 628 CB ALA A 41 -16.944 -1.014 -12.197 1.00 2.54 C ATOM 0 H ALA A 41 -18.594 -2.763 -12.345 1.00 2.52 H new ATOM 0 HA ALA A 41 -17.129 -1.497 -14.284 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -16.156 -0.275 -12.343 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -17.911 -0.512 -12.163 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -16.777 -1.543 -11.259 1.00 2.54 H new ATOM 634 N MET A 42 -15.177 -3.461 -12.502 1.00 2.47 N ATOM 635 CA MET A 42 -13.870 -4.097 -12.531 1.00 2.49 C ATOM 636 C MET A 42 -13.753 -5.018 -13.739 1.00 2.73 C ATOM 637 O MET A 42 -12.679 -5.177 -14.297 1.00 2.88 O ATOM 638 CB MET A 42 -13.564 -4.854 -11.236 1.00 2.29 C ATOM 639 CG MET A 42 -14.539 -5.960 -10.914 1.00 2.26 C ATOM 640 SD MET A 42 -14.312 -6.599 -9.250 1.00 2.15 S ATOM 641 CE MET A 42 -14.466 -5.071 -8.335 1.00 2.02 C ATOM 0 H MET A 42 -15.761 -3.719 -11.706 1.00 2.47 H new ATOM 0 HA MET A 42 -13.126 -3.306 -12.618 1.00 2.49 H new ATOM 0 HB2 MET A 42 -12.562 -5.278 -11.306 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.553 -4.144 -10.409 1.00 2.29 H new ATOM 0 HG2 MET A 42 -15.558 -5.588 -11.023 1.00 2.26 H new ATOM 0 HG3 MET A 42 -14.417 -6.770 -11.633 1.00 2.26 H new ATOM 0 HE1 MET A 42 -14.672 -5.293 -7.288 1.00 2.02 H new ATOM 0 HE2 MET A 42 -13.537 -4.507 -8.410 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.284 -4.480 -8.748 1.00 2.02 H new ATOM 651 N ALA A 43 -14.869 -5.618 -14.139 1.00 2.80 N ATOM 652 CA ALA A 43 -14.867 -6.546 -15.264 1.00 3.09 C ATOM 653 C ALA A 43 -14.672 -5.812 -16.580 1.00 3.36 C ATOM 654 O ALA A 43 -13.896 -6.239 -17.435 1.00 3.60 O ATOM 655 CB ALA A 43 -16.154 -7.358 -15.298 1.00 3.15 C ATOM 0 H ALA A 43 -15.781 -5.480 -13.704 1.00 2.80 H new ATOM 0 HA ALA A 43 -14.029 -7.229 -15.127 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -16.130 -8.043 -16.145 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.249 -7.928 -14.374 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -17.006 -6.686 -15.399 1.00 3.15 H new ATOM 661 N GLU A 44 -15.377 -4.699 -16.730 1.00 3.34 N ATOM 662 CA GLU A 44 -15.304 -3.902 -17.944 1.00 3.63 C ATOM 663 C GLU A 44 -13.948 -3.232 -18.071 1.00 3.73 C ATOM 664 O GLU A 44 -13.340 -3.229 -19.140 1.00 4.02 O ATOM 665 CB GLU A 44 -16.400 -2.844 -17.936 1.00 3.61 C ATOM 666 CG GLU A 44 -17.730 -3.354 -17.421 1.00 3.44 C ATOM 667 CD GLU A 44 -18.887 -3.115 -18.377 1.00 3.74 C ATOM 668 OE1 GLU A 44 -18.935 -3.789 -19.430 1.00 4.09 O ATOM 669 OE2 GLU A 44 -19.737 -2.247 -18.086 1.00 3.86 O ATOM 0 H GLU A 44 -16.009 -4.327 -16.021 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.444 -4.565 -18.798 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -16.079 -2.004 -17.320 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -16.534 -2.463 -18.949 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -17.648 -4.423 -17.224 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -17.951 -2.871 -16.469 1.00 3.44 H new ATOM 676 N LEU A 45 -13.475 -2.668 -16.969 1.00 3.50 N ATOM 677 CA LEU A 45 -12.176 -2.002 -16.961 1.00 3.59 C ATOM 678 C LEU A 45 -11.045 -3.013 -16.820 1.00 3.56 C ATOM 679 O LEU A 45 -9.873 -2.632 -16.765 1.00 3.63 O ATOM 680 CB LEU A 45 -12.080 -0.990 -15.812 1.00 3.41 C ATOM 681 CG LEU A 45 -13.331 -0.150 -15.548 1.00 3.38 C ATOM 682 CD1 LEU A 45 -13.018 0.962 -14.557 1.00 3.36 C ATOM 683 CD2 LEU A 45 -13.894 0.411 -16.846 1.00 3.71 C ATOM 0 H LEU A 45 -13.965 -2.657 -16.074 1.00 3.50 H new ATOM 0 HA LEU A 45 -12.079 -1.478 -17.912 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -11.831 -1.531 -14.899 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -11.250 -0.314 -16.019 1.00 3.41 H new ATOM 0 HG LEU A 45 -14.095 -0.793 -15.111 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -13.916 1.553 -14.377 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -12.676 0.527 -13.618 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -12.237 1.604 -14.965 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -14.783 1.004 -16.631 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -13.145 1.041 -17.325 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -14.158 -0.410 -17.513 1.00 3.71 H new ATOM 695 N ASN A 46 -11.413 -4.295 -16.739 1.00 3.49 N ATOM 696 CA ASN A 46 -10.461 -5.408 -16.581 1.00 3.50 C ATOM 697 C ASN A 46 -9.900 -5.427 -15.157 1.00 3.19 C ATOM 698 O ASN A 46 -9.834 -6.479 -14.523 1.00 3.08 O ATOM 699 CB ASN A 46 -9.321 -5.330 -17.608 1.00 3.80 C ATOM 700 CG ASN A 46 -8.340 -6.490 -17.499 1.00 3.84 C ATOM 701 OD1 ASN A 46 -8.475 -7.504 -18.184 1.00 4.18 O ATOM 702 ND2 ASN A 46 -7.339 -6.348 -16.642 1.00 3.81 N ATOM 0 H ASN A 46 -12.387 -4.596 -16.781 1.00 3.49 H new ATOM 0 HA ASN A 46 -11.002 -6.337 -16.762 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -9.745 -5.313 -18.612 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -8.782 -4.392 -17.474 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -6.650 -7.093 -16.534 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -7.257 -5.494 -16.090 1.00 3.81 H new ATOM 1030 N THR B 5 5.929 -9.958 4.930 1.00 2.76 N ATOM 1031 CA THR B 5 5.916 -8.656 4.318 1.00 2.63 C ATOM 1032 C THR B 5 7.368 -8.329 4.080 1.00 2.52 C ATOM 1033 O THR B 5 8.220 -8.861 4.788 1.00 2.57 O ATOM 1034 CB THR B 5 5.258 -7.605 5.237 1.00 2.87 C ATOM 1035 OG1 THR B 5 4.767 -8.228 6.435 1.00 3.17 O ATOM 1036 CG2 THR B 5 4.106 -6.917 4.534 1.00 2.93 C ATOM 0 HA THR B 5 5.333 -8.648 3.397 1.00 2.63 H new ATOM 0 HB THR B 5 6.016 -6.864 5.490 1.00 2.87 H new ATOM 0 HG1 THR B 5 5.129 -9.136 6.504 1.00 3.17 H new ATOM 0 HG21 THR B 5 3.659 -6.181 5.202 1.00 2.93 H new ATOM 0 HG22 THR B 5 4.473 -6.417 3.638 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.356 -7.657 4.255 1.00 2.93 H new ATOM 1044 N LEU B 6 7.697 -7.504 3.105 1.00 2.40 N ATOM 1045 CA LEU B 6 9.109 -7.214 2.874 1.00 2.35 C ATOM 1046 C LEU B 6 9.742 -6.602 4.128 1.00 2.56 C ATOM 1047 O LEU B 6 10.956 -6.642 4.318 1.00 2.56 O ATOM 1048 CB LEU B 6 9.288 -6.331 1.655 1.00 2.33 C ATOM 1049 CG LEU B 6 10.059 -6.965 0.514 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.219 -5.980 -0.632 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.413 -7.454 0.998 1.00 2.15 C ATOM 0 H LEU B 6 7.041 -7.036 2.480 1.00 2.40 H new ATOM 0 HA LEU B 6 9.630 -8.149 2.668 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.304 -6.037 1.290 1.00 2.33 H new ATOM 0 HB3 LEU B 6 9.801 -5.418 1.958 1.00 2.33 H new ATOM 0 HG LEU B 6 9.496 -7.824 0.148 1.00 2.21 H new ATOM 0 HD11 LEU B 6 10.775 -6.452 -1.442 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.236 -5.679 -0.993 1.00 2.35 H new ATOM 0 HD13 LEU B 6 10.762 -5.101 -0.283 1.00 2.35 H new ATOM 0 HD21 LEU B 6 11.955 -7.907 0.167 1.00 2.15 H new ATOM 0 HD22 LEU B 6 11.985 -6.613 1.389 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.272 -8.194 1.786 1.00 2.15 H new ATOM 1063 N TYR B 7 8.881 -6.050 4.977 1.00 2.79 N ATOM 1064 CA TYR B 7 9.283 -5.468 6.260 1.00 3.08 C ATOM 1065 C TYR B 7 9.868 -6.557 7.160 1.00 3.12 C ATOM 1066 O TYR B 7 10.827 -6.343 7.892 1.00 3.25 O ATOM 1067 CB TYR B 7 8.060 -4.876 6.966 1.00 3.33 C ATOM 1068 CG TYR B 7 7.895 -3.376 6.874 1.00 3.53 C ATOM 1069 CD1 TYR B 7 9.008 -2.582 6.650 1.00 3.59 C ATOM 1070 CD2 TYR B 7 6.653 -2.754 6.973 1.00 3.70 C ATOM 1071 CE1 TYR B 7 8.898 -1.216 6.523 1.00 3.84 C ATOM 1072 CE2 TYR B 7 6.537 -1.382 6.853 1.00 3.93 C ATOM 1073 CZ TYR B 7 7.527 -0.624 6.785 1.00 4.03 C ATOM 1074 OH TYR B 7 7.546 0.744 6.493 1.00 4.28 O ATOM 0 H TYR B 7 7.879 -5.992 4.797 1.00 2.79 H new ATOM 0 HA TYR B 7 10.025 -4.692 6.073 1.00 3.08 H new ATOM 0 HB2 TYR B 7 7.167 -5.345 6.553 1.00 3.33 H new ATOM 0 HB3 TYR B 7 8.107 -5.151 8.020 1.00 3.33 H new ATOM 0 HD1 TYR B 7 9.981 -3.044 6.574 1.00 3.59 H new ATOM 0 HD2 TYR B 7 5.770 -3.351 7.146 1.00 3.70 H new ATOM 0 HE1 TYR B 7 9.742 -0.599 6.252 1.00 3.84 H new ATOM 0 HE2 TYR B 7 5.549 -0.947 6.817 1.00 3.93 H new ATOM 0 HH TYR B 7 6.660 1.127 6.661 1.00 4.28 H new ATOM 1084 N ASP B 8 9.275 -7.740 7.047 1.00 3.03 N ATOM 1085 CA ASP B 8 9.644 -8.912 7.835 1.00 3.14 C ATOM 1086 C ASP B 8 11.043 -9.362 7.474 1.00 2.96 C ATOM 1087 O ASP B 8 11.857 -9.660 8.346 1.00 3.10 O ATOM 1088 CB ASP B 8 8.635 -10.045 7.589 1.00 3.13 C ATOM 1089 CG ASP B 8 7.312 -9.830 8.300 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.335 -9.570 9.524 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.252 -9.910 7.650 1.00 3.29 O ATOM 0 H ASP B 8 8.511 -7.915 6.394 1.00 3.03 H new ATOM 0 HA ASP B 8 9.627 -8.651 8.893 1.00 3.14 H new ATOM 0 HB2 ASP B 8 8.454 -10.136 6.518 1.00 3.13 H new ATOM 0 HB3 ASP B 8 9.069 -10.988 7.920 1.00 3.13 H new ATOM 1096 N VAL B 9 11.322 -9.387 6.179 1.00 2.68 N ATOM 1097 CA VAL B 9 12.619 -9.792 5.686 1.00 2.52 C ATOM 1098 C VAL B 9 13.645 -8.761 6.095 1.00 2.58 C ATOM 1099 O VAL B 9 14.754 -9.079 6.509 1.00 2.60 O ATOM 1100 CB VAL B 9 12.607 -9.930 4.158 1.00 2.28 C ATOM 1101 CG1 VAL B 9 13.993 -10.221 3.635 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.644 -11.017 3.726 1.00 2.28 C ATOM 0 H VAL B 9 10.658 -9.128 5.450 1.00 2.68 H new ATOM 0 HA VAL B 9 12.870 -10.763 6.113 1.00 2.52 H new ATOM 0 HB VAL B 9 12.272 -8.982 3.737 1.00 2.28 H new ATOM 0 HG11 VAL B 9 13.960 -10.315 2.550 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.664 -9.406 3.909 1.00 2.17 H new ATOM 0 HG13 VAL B 9 14.357 -11.152 4.069 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.651 -11.098 2.639 1.00 2.28 H new ATOM 0 HG22 VAL B 9 11.949 -11.968 4.163 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.638 -10.768 4.065 1.00 2.28 H new ATOM 1112 N ALA B 10 13.232 -7.518 5.983 1.00 2.67 N ATOM 1113 CA ALA B 10 14.070 -6.381 6.324 1.00 2.84 C ATOM 1114 C ALA B 10 14.478 -6.413 7.786 1.00 3.09 C ATOM 1115 O ALA B 10 15.656 -6.274 8.117 1.00 3.13 O ATOM 1116 CB ALA B 10 13.313 -5.113 6.000 1.00 2.99 C ATOM 0 H ALA B 10 12.302 -7.262 5.652 1.00 2.67 H new ATOM 0 HA ALA B 10 14.989 -6.421 5.740 1.00 2.84 H new ATOM 0 HB1 ALA B 10 13.928 -4.248 6.250 1.00 2.99 H new ATOM 0 HB2 ALA B 10 13.074 -5.093 4.937 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.390 -5.082 6.580 1.00 2.99 H new ATOM 1122 N GLU B 11 13.506 -6.642 8.645 1.00 3.27 N ATOM 1123 CA GLU B 11 13.744 -6.697 10.076 1.00 3.56 C ATOM 1124 C GLU B 11 14.637 -7.877 10.388 1.00 3.49 C ATOM 1125 O GLU B 11 15.621 -7.759 11.115 1.00 3.61 O ATOM 1126 CB GLU B 11 12.428 -6.796 10.854 1.00 3.79 C ATOM 1127 CG GLU B 11 11.654 -5.488 10.896 1.00 4.20 C ATOM 1128 CD GLU B 11 10.566 -5.482 11.951 1.00 4.71 C ATOM 1129 OE1 GLU B 11 10.697 -6.222 12.947 1.00 4.85 O ATOM 1130 OE2 GLU B 11 9.568 -4.748 11.785 1.00 5.21 O ATOM 0 H GLU B 11 12.534 -6.795 8.375 1.00 3.27 H new ATOM 0 HA GLU B 11 14.238 -5.776 10.386 1.00 3.56 H new ATOM 0 HB2 GLU B 11 11.803 -7.565 10.401 1.00 3.79 H new ATOM 0 HB3 GLU B 11 12.640 -7.117 11.874 1.00 3.79 H new ATOM 0 HG2 GLU B 11 12.346 -4.668 11.090 1.00 4.20 H new ATOM 0 HG3 GLU B 11 11.207 -5.304 9.919 1.00 4.20 H new ATOM 1137 N TYR B 12 14.269 -9.021 9.835 1.00 3.31 N ATOM 1138 CA TYR B 12 15.016 -10.251 10.020 1.00 3.27 C ATOM 1139 C TYR B 12 16.449 -10.128 9.487 1.00 3.07 C ATOM 1140 O TYR B 12 17.358 -10.801 9.977 1.00 3.12 O ATOM 1141 CB TYR B 12 14.281 -11.381 9.309 1.00 3.15 C ATOM 1142 CG TYR B 12 14.860 -12.748 9.552 1.00 3.21 C ATOM 1143 CD1 TYR B 12 14.904 -13.300 10.823 1.00 3.52 C ATOM 1144 CD2 TYR B 12 15.351 -13.489 8.497 1.00 3.01 C ATOM 1145 CE1 TYR B 12 15.427 -14.561 11.028 1.00 3.62 C ATOM 1146 CE2 TYR B 12 15.873 -14.743 8.688 1.00 3.12 C ATOM 1147 CZ TYR B 12 15.910 -15.280 9.957 1.00 3.42 C ATOM 1148 OH TYR B 12 16.432 -16.536 10.163 1.00 3.57 O ATOM 0 H TYR B 12 13.443 -9.122 9.245 1.00 3.31 H new ATOM 0 HA TYR B 12 15.087 -10.462 11.087 1.00 3.27 H new ATOM 0 HB2 TYR B 12 13.239 -11.379 9.629 1.00 3.15 H new ATOM 0 HB3 TYR B 12 14.285 -11.183 8.237 1.00 3.15 H new ATOM 0 HD1 TYR B 12 14.525 -12.737 11.663 1.00 3.52 H new ATOM 0 HD2 TYR B 12 15.324 -13.073 7.501 1.00 3.01 H new ATOM 0 HE1 TYR B 12 15.457 -14.981 12.022 1.00 3.62 H new ATOM 0 HE2 TYR B 12 16.253 -15.307 7.849 1.00 3.12 H new ATOM 0 HH TYR B 12 15.988 -16.953 10.931 1.00 3.57 H new ATOM 1158 N ALA B 13 16.657 -9.262 8.494 1.00 2.88 N ATOM 1159 CA ALA B 13 17.985 -9.075 7.921 1.00 2.72 C ATOM 1160 C ALA B 13 18.741 -8.036 8.731 1.00 2.94 C ATOM 1161 O ALA B 13 19.978 -8.010 8.756 1.00 2.90 O ATOM 1162 CB ALA B 13 17.882 -8.638 6.476 1.00 2.52 C ATOM 0 H ALA B 13 15.928 -8.685 8.075 1.00 2.88 H new ATOM 0 HA ALA B 13 18.524 -10.022 7.953 1.00 2.72 H new ATOM 0 HB1 ALA B 13 18.882 -8.503 6.064 1.00 2.52 H new ATOM 0 HB2 ALA B 13 17.353 -9.399 5.902 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.336 -7.696 6.419 1.00 2.52 H new ATOM 1168 N GLY B 14 17.979 -7.164 9.375 1.00 3.18 N ATOM 1169 CA GLY B 14 18.554 -6.130 10.207 1.00 3.46 C ATOM 1170 C GLY B 14 18.872 -4.900 9.417 1.00 3.50 C ATOM 1171 O GLY B 14 19.803 -4.157 9.729 1.00 3.66 O ATOM 0 H GLY B 14 16.960 -7.156 9.334 1.00 3.18 H new ATOM 0 HA2 GLY B 14 17.859 -5.879 11.008 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.462 -6.505 10.679 1.00 3.46 H new ATOM 1175 N VAL B 15 18.075 -4.683 8.401 1.00 3.38 N ATOM 1176 CA VAL B 15 18.270 -3.580 7.474 1.00 3.45 C ATOM 1177 C VAL B 15 16.940 -2.959 7.106 1.00 3.53 C ATOM 1178 O VAL B 15 15.916 -3.624 7.185 1.00 3.41 O ATOM 1179 CB VAL B 15 18.996 -4.058 6.209 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.440 -4.368 6.532 1.00 3.17 C ATOM 1181 CG2 VAL B 15 18.310 -5.284 5.654 1.00 2.87 C ATOM 0 H VAL B 15 17.266 -5.266 8.187 1.00 3.38 H new ATOM 0 HA VAL B 15 18.887 -2.827 7.965 1.00 3.45 H new ATOM 0 HB VAL B 15 18.965 -3.268 5.458 1.00 3.19 H new ATOM 0 HG11 VAL B 15 20.950 -4.707 5.630 1.00 3.17 H new ATOM 0 HG12 VAL B 15 20.929 -3.470 6.910 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.483 -5.151 7.289 1.00 3.17 H new ATOM 0 HG21 VAL B 15 18.831 -5.617 4.756 1.00 2.87 H new ATOM 0 HG22 VAL B 15 18.327 -6.079 6.400 1.00 2.87 H new ATOM 0 HG23 VAL B 15 17.277 -5.042 5.405 1.00 2.87 H new ATOM 1191 N SER B 16 16.943 -1.679 6.785 1.00 3.79 N ATOM 1192 CA SER B 16 15.711 -0.986 6.422 1.00 3.90 C ATOM 1193 C SER B 16 14.961 -1.754 5.356 1.00 3.60 C ATOM 1194 O SER B 16 15.538 -2.536 4.602 1.00 3.35 O ATOM 1195 CB SER B 16 16.028 0.399 5.896 1.00 4.20 C ATOM 1196 OG SER B 16 17.004 1.037 6.701 1.00 4.38 O ATOM 0 H SER B 16 17.779 -1.095 6.767 1.00 3.79 H new ATOM 0 HA SER B 16 15.091 -0.910 7.315 1.00 3.90 H new ATOM 0 HB2 SER B 16 16.388 0.328 4.869 1.00 4.20 H new ATOM 0 HB3 SER B 16 15.119 1.001 5.875 1.00 4.20 H new ATOM 0 HG SER B 16 17.193 1.929 6.341 1.00 4.38 H new ATOM 1202 N TYR B 17 13.661 -1.518 5.295 1.00 3.62 N ATOM 1203 CA TYR B 17 12.793 -2.177 4.334 1.00 3.38 C ATOM 1204 C TYR B 17 13.372 -2.025 2.955 1.00 3.32 C ATOM 1205 O TYR B 17 13.701 -3.012 2.306 1.00 3.10 O ATOM 1206 CB TYR B 17 11.460 -1.456 4.423 1.00 3.51 C ATOM 1207 CG TYR B 17 10.426 -1.936 3.484 1.00 3.30 C ATOM 1208 CD1 TYR B 17 9.957 -3.215 3.590 1.00 3.03 C ATOM 1209 CD2 TYR B 17 9.872 -1.095 2.534 1.00 3.42 C ATOM 1210 CE1 TYR B 17 8.965 -3.668 2.792 1.00 2.87 C ATOM 1211 CE2 TYR B 17 8.869 -1.549 1.700 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.413 -2.850 1.846 1.00 2.94 C ATOM 1213 OH TYR B 17 7.412 -3.333 1.049 1.00 2.85 O ATOM 0 H TYR B 17 13.178 -0.864 5.911 1.00 3.62 H new ATOM 0 HA TYR B 17 12.685 -3.242 4.538 1.00 3.38 H new ATOM 0 HB2 TYR B 17 11.079 -1.553 5.440 1.00 3.51 H new ATOM 0 HB3 TYR B 17 11.626 -0.394 4.245 1.00 3.51 H new ATOM 0 HD1 TYR B 17 10.388 -3.877 4.326 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.226 -0.079 2.445 1.00 3.42 H new ATOM 0 HE1 TYR B 17 8.607 -4.681 2.902 1.00 2.87 H new ATOM 0 HE2 TYR B 17 8.447 -0.901 0.946 1.00 3.26 H new ATOM 0 HH TYR B 17 7.122 -2.633 0.427 1.00 2.85 H new ATOM 1223 N GLN B 18 13.557 -0.770 2.519 1.00 3.58 N ATOM 1224 CA GLN B 18 14.117 -0.503 1.211 1.00 3.64 C ATOM 1225 C GLN B 18 15.618 -0.765 1.151 1.00 3.63 C ATOM 1226 O GLN B 18 16.312 -0.382 0.198 1.00 3.77 O ATOM 1227 CB GLN B 18 13.732 0.861 0.711 1.00 3.96 C ATOM 1228 CG GLN B 18 13.759 1.901 1.799 1.00 4.35 C ATOM 1229 CD GLN B 18 14.319 3.245 1.368 1.00 4.69 C ATOM 1230 OE1 GLN B 18 14.633 4.074 2.215 1.00 5.01 O ATOM 1231 NE2 GLN B 18 14.543 3.427 0.067 1.00 5.04 N ATOM 0 H GLN B 18 13.324 0.063 3.059 1.00 3.58 H new ATOM 0 HA GLN B 18 13.673 -1.220 0.520 1.00 3.64 H new ATOM 0 HB2 GLN B 18 14.412 1.157 -0.088 1.00 3.96 H new ATOM 0 HB3 GLN B 18 12.732 0.817 0.279 1.00 3.96 H new ATOM 0 HG2 GLN B 18 12.745 2.046 2.171 1.00 4.35 H new ATOM 0 HG3 GLN B 18 14.353 1.523 2.631 1.00 4.35 H new ATOM 0 HE21 GLN B 18 14.265 2.710 -0.603 1.00 5.04 H new ATOM 0 HE22 GLN B 18 14.992 4.283 -0.258 1.00 5.04 H new ATOM 1240 N THR B 19 16.152 -1.354 2.208 1.00 3.52 N ATOM 1241 CA THR B 19 17.525 -1.742 2.124 1.00 3.47 C ATOM 1242 C THR B 19 17.465 -2.968 1.218 1.00 3.18 C ATOM 1243 O THR B 19 18.101 -3.047 0.154 1.00 3.24 O ATOM 1244 CB THR B 19 18.222 -2.118 3.476 1.00 3.43 C ATOM 1245 OG1 THR B 19 18.332 -1.013 4.407 1.00 3.78 O ATOM 1246 CG2 THR B 19 19.613 -2.672 3.223 1.00 3.34 C ATOM 0 H THR B 19 15.675 -1.560 3.086 1.00 3.52 H new ATOM 0 HA THR B 19 18.127 -0.905 1.769 1.00 3.47 H new ATOM 0 HB THR B 19 17.577 -2.869 3.932 1.00 3.43 H new ATOM 0 HG1 THR B 19 19.129 -1.133 4.965 1.00 3.78 H new ATOM 0 HG21 THR B 19 20.081 -2.927 4.174 1.00 3.34 H new ATOM 0 HG22 THR B 19 19.542 -3.565 2.602 1.00 3.34 H new ATOM 0 HG23 THR B 19 20.216 -1.922 2.711 1.00 3.34 H new ATOM 1254 N VAL B 20 16.659 -3.917 1.711 1.00 2.93 N ATOM 1255 CA VAL B 20 16.328 -5.165 1.040 1.00 2.66 C ATOM 1256 C VAL B 20 15.264 -5.001 -0.050 1.00 2.69 C ATOM 1257 O VAL B 20 15.296 -5.706 -1.055 1.00 2.62 O ATOM 1258 CB VAL B 20 15.917 -6.284 2.040 1.00 2.44 C ATOM 1259 CG1 VAL B 20 16.015 -5.832 3.492 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.532 -6.824 1.795 1.00 2.33 C ATOM 0 H VAL B 20 16.207 -3.826 2.621 1.00 2.93 H new ATOM 0 HA VAL B 20 17.249 -5.474 0.546 1.00 2.66 H new ATOM 0 HB VAL B 20 16.636 -7.084 1.861 1.00 2.44 H new ATOM 0 HG11 VAL B 20 15.717 -6.650 4.148 1.00 2.57 H new ATOM 0 HG12 VAL B 20 17.042 -5.543 3.715 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.356 -4.979 3.653 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.309 -7.600 2.527 1.00 2.33 H new ATOM 0 HG22 VAL B 20 13.805 -6.017 1.889 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.478 -7.246 0.791 1.00 2.33 H new ATOM 1270 N SER B 21 14.302 -4.119 0.122 1.00 2.83 N ATOM 1271 CA SER B 21 13.292 -3.947 -0.913 1.00 2.87 C ATOM 1272 C SER B 21 13.953 -3.405 -2.166 1.00 3.09 C ATOM 1273 O SER B 21 13.505 -3.655 -3.275 1.00 3.10 O ATOM 1274 CB SER B 21 12.180 -3.021 -0.465 1.00 3.04 C ATOM 1275 OG SER B 21 11.612 -3.459 0.759 1.00 3.23 O ATOM 0 H SER B 21 14.194 -3.523 0.943 1.00 2.83 H new ATOM 0 HA SER B 21 12.841 -4.918 -1.119 1.00 2.87 H new ATOM 0 HB2 SER B 21 12.570 -2.010 -0.347 1.00 3.04 H new ATOM 0 HB3 SER B 21 11.408 -2.977 -1.233 1.00 3.04 H new ATOM 0 HG SER B 21 12.321 -3.577 1.425 1.00 3.23 H new ATOM 1281 N ARG B 22 15.030 -2.664 -1.980 1.00 3.32 N ATOM 1282 CA ARG B 22 15.782 -2.157 -3.101 1.00 3.59 C ATOM 1283 C ARG B 22 16.358 -3.354 -3.823 1.00 3.45 C ATOM 1284 O ARG B 22 16.422 -3.400 -5.043 1.00 3.63 O ATOM 1285 CB ARG B 22 16.905 -1.257 -2.592 1.00 3.86 C ATOM 1286 CG ARG B 22 17.053 0.072 -3.319 1.00 4.07 C ATOM 1287 CD ARG B 22 18.219 0.874 -2.755 1.00 4.20 C ATOM 1288 NE ARG B 22 18.410 2.131 -3.482 1.00 4.64 N ATOM 1289 CZ ARG B 22 19.587 2.739 -3.642 1.00 4.85 C ATOM 1290 NH1 ARG B 22 20.688 2.206 -3.121 1.00 4.70 N ATOM 1291 NH2 ARG B 22 19.656 3.876 -4.337 1.00 5.40 N ATOM 0 H ARG B 22 15.398 -2.403 -1.065 1.00 3.32 H new ATOM 0 HA ARG B 22 15.153 -1.571 -3.771 1.00 3.59 H new ATOM 0 HB2 ARG B 22 16.737 -1.057 -1.534 1.00 3.86 H new ATOM 0 HB3 ARG B 22 17.847 -1.801 -2.668 1.00 3.86 H new ATOM 0 HG2 ARG B 22 17.210 -0.106 -4.383 1.00 4.07 H new ATOM 0 HG3 ARG B 22 16.132 0.647 -3.225 1.00 4.07 H new ATOM 0 HD2 ARG B 22 18.039 1.086 -1.701 1.00 4.20 H new ATOM 0 HD3 ARG B 22 19.131 0.279 -2.810 1.00 4.20 H new ATOM 0 HE ARG B 22 17.587 2.572 -3.894 1.00 4.64 H new ATOM 0 HH11 ARG B 22 20.633 1.332 -2.599 1.00 4.70 H new ATOM 0 HH12 ARG B 22 21.587 2.671 -3.244 1.00 4.70 H new ATOM 0 HH21 ARG B 22 18.811 4.277 -4.744 1.00 5.40 H new ATOM 0 HH22 ARG B 22 20.554 4.344 -4.462 1.00 5.40 H new ATOM 1305 N VAL B 23 16.723 -4.335 -3.019 1.00 3.17 N ATOM 1306 CA VAL B 23 17.270 -5.584 -3.484 1.00 3.05 C ATOM 1307 C VAL B 23 16.226 -6.308 -4.339 1.00 3.00 C ATOM 1308 O VAL B 23 16.486 -6.680 -5.484 1.00 3.18 O ATOM 1309 CB VAL B 23 17.647 -6.428 -2.247 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.115 -7.813 -2.609 1.00 2.66 C ATOM 1311 CG2 VAL B 23 18.688 -5.708 -1.395 1.00 2.87 C ATOM 0 H VAL B 23 16.643 -4.279 -2.004 1.00 3.17 H new ATOM 0 HA VAL B 23 18.156 -5.419 -4.097 1.00 3.05 H new ATOM 0 HB VAL B 23 16.737 -6.548 -1.660 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.366 -8.361 -1.701 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.322 -8.338 -3.142 1.00 2.66 H new ATOM 0 HG13 VAL B 23 18.996 -7.744 -3.247 1.00 2.66 H new ATOM 0 HG21 VAL B 23 18.938 -6.322 -0.530 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.586 -5.534 -1.988 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.285 -4.753 -1.058 1.00 2.87 H new ATOM 1321 N VAL B 24 15.033 -6.472 -3.766 1.00 2.81 N ATOM 1322 CA VAL B 24 13.903 -7.120 -4.436 1.00 2.77 C ATOM 1323 C VAL B 24 13.357 -6.267 -5.597 1.00 3.04 C ATOM 1324 O VAL B 24 12.712 -6.782 -6.508 1.00 3.12 O ATOM 1325 CB VAL B 24 12.771 -7.447 -3.421 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.597 -8.140 -4.102 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.304 -8.318 -2.288 1.00 2.32 C ATOM 0 H VAL B 24 14.822 -6.158 -2.819 1.00 2.81 H new ATOM 0 HA VAL B 24 14.272 -8.054 -4.860 1.00 2.77 H new ATOM 0 HB VAL B 24 12.416 -6.503 -3.008 1.00 2.53 H new ATOM 0 HG11 VAL B 24 10.824 -8.354 -3.365 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.190 -7.490 -4.876 1.00 2.54 H new ATOM 0 HG13 VAL B 24 11.937 -9.072 -4.553 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.498 -8.537 -1.587 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.692 -9.251 -2.698 1.00 2.32 H new ATOM 0 HG23 VAL B 24 14.103 -7.790 -1.768 1.00 2.32 H new ATOM 1480 N ARG B 35 23.067 -8.043 0.587 1.00 2.50 N ATOM 1481 CA ARG B 35 22.284 -8.977 -0.198 1.00 2.44 C ATOM 1482 C ARG B 35 22.268 -10.336 0.474 1.00 2.25 C ATOM 1483 O ARG B 35 21.258 -11.022 0.468 1.00 2.20 O ATOM 1484 CB ARG B 35 22.836 -9.108 -1.619 1.00 2.67 C ATOM 1485 CG ARG B 35 22.862 -7.798 -2.386 1.00 2.98 C ATOM 1486 CD ARG B 35 23.049 -8.027 -3.877 1.00 3.19 C ATOM 1487 NE ARG B 35 24.232 -8.839 -4.176 1.00 3.34 N ATOM 1488 CZ ARG B 35 25.215 -8.455 -4.996 1.00 3.60 C ATOM 1489 NH1 ARG B 35 25.190 -7.246 -5.552 1.00 3.81 N ATOM 1490 NH2 ARG B 35 26.223 -9.284 -5.256 1.00 3.91 N ATOM 0 HA ARG B 35 21.267 -8.591 -0.262 1.00 2.44 H new ATOM 0 HB2 ARG B 35 23.848 -9.511 -1.571 1.00 2.67 H new ATOM 0 HB3 ARG B 35 22.232 -9.829 -2.169 1.00 2.67 H new ATOM 0 HG2 ARG B 35 21.932 -7.256 -2.214 1.00 2.98 H new ATOM 0 HG3 ARG B 35 23.670 -7.171 -2.009 1.00 2.98 H new ATOM 0 HD2 ARG B 35 22.163 -8.519 -4.280 1.00 3.19 H new ATOM 0 HD3 ARG B 35 23.136 -7.064 -4.381 1.00 3.19 H new ATOM 0 HE ARG B 35 24.310 -9.753 -3.731 1.00 3.34 H new ATOM 0 HH11 ARG B 35 24.419 -6.609 -5.353 1.00 3.81 H new ATOM 0 HH12 ARG B 35 25.942 -6.957 -6.177 1.00 3.81 H new ATOM 0 HH21 ARG B 35 26.244 -10.210 -4.830 1.00 3.91 H new ATOM 0 HH22 ARG B 35 26.974 -8.993 -5.882 1.00 3.91 H new ATOM 1504 N GLU B 36 23.379 -10.686 1.100 1.00 2.21 N ATOM 1505 CA GLU B 36 23.509 -11.968 1.776 1.00 2.13 C ATOM 1506 C GLU B 36 22.549 -12.046 2.953 1.00 2.03 C ATOM 1507 O GLU B 36 21.979 -13.096 3.235 1.00 2.06 O ATOM 1508 CB GLU B 36 24.947 -12.178 2.263 1.00 2.14 C ATOM 1509 CG GLU B 36 26.005 -11.904 1.202 1.00 2.40 C ATOM 1510 CD GLU B 36 27.422 -11.984 1.745 1.00 2.61 C ATOM 1511 OE1 GLU B 36 27.593 -12.298 2.942 1.00 2.82 O ATOM 1512 OE2 GLU B 36 28.379 -11.733 0.978 1.00 2.94 O ATOM 0 H GLU B 36 24.210 -10.097 1.155 1.00 2.21 H new ATOM 0 HA GLU B 36 23.262 -12.755 1.064 1.00 2.13 H new ATOM 0 HB2 GLU B 36 25.129 -11.528 3.119 1.00 2.14 H new ATOM 0 HB3 GLU B 36 25.055 -13.205 2.613 1.00 2.14 H new ATOM 0 HG2 GLU B 36 25.892 -12.622 0.389 1.00 2.40 H new ATOM 0 HG3 GLU B 36 25.839 -10.914 0.778 1.00 2.40 H new ATOM 1519 N LYS B 37 22.362 -10.921 3.623 1.00 2.03 N ATOM 1520 CA LYS B 37 21.477 -10.860 4.773 1.00 2.06 C ATOM 1521 C LYS B 37 20.023 -10.793 4.338 1.00 2.07 C ATOM 1522 O LYS B 37 19.178 -11.480 4.905 1.00 2.14 O ATOM 1523 CB LYS B 37 21.821 -9.662 5.648 1.00 2.19 C ATOM 1524 CG LYS B 37 22.999 -9.920 6.572 1.00 2.53 C ATOM 1525 CD LYS B 37 23.977 -8.760 6.564 1.00 2.52 C ATOM 1526 CE LYS B 37 23.343 -7.488 7.091 1.00 2.77 C ATOM 1527 NZ LYS B 37 22.871 -7.649 8.493 1.00 3.10 N ATOM 0 H LYS B 37 22.812 -10.036 3.389 1.00 2.03 H new ATOM 0 HA LYS B 37 21.618 -11.771 5.355 1.00 2.06 H new ATOM 0 HB2 LYS B 37 22.047 -8.807 5.011 1.00 2.19 H new ATOM 0 HB3 LYS B 37 20.950 -9.393 6.245 1.00 2.19 H new ATOM 0 HG2 LYS B 37 22.637 -10.085 7.587 1.00 2.53 H new ATOM 0 HG3 LYS B 37 23.511 -10.831 6.264 1.00 2.53 H new ATOM 0 HD2 LYS B 37 24.846 -9.012 7.172 1.00 2.52 H new ATOM 0 HD3 LYS B 37 24.336 -8.594 5.548 1.00 2.52 H new ATOM 0 HE2 LYS B 37 24.066 -6.673 7.041 1.00 2.77 H new ATOM 0 HE3 LYS B 37 22.504 -7.209 6.454 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 23.124 -6.804 9.044 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 21.838 -7.770 8.500 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 23.320 -8.486 8.917 1.00 3.10 H new ATOM 1541 N VAL B 38 19.731 -9.975 3.335 1.00 2.07 N ATOM 1542 CA VAL B 38 18.365 -9.853 2.850 1.00 2.08 C ATOM 1543 C VAL B 38 17.927 -11.168 2.204 1.00 2.04 C ATOM 1544 O VAL B 38 16.826 -11.652 2.462 1.00 2.07 O ATOM 1545 CB VAL B 38 18.212 -8.678 1.870 1.00 2.17 C ATOM 1546 CG1 VAL B 38 18.896 -7.438 2.424 1.00 2.33 C ATOM 1547 CG2 VAL B 38 18.755 -9.018 0.505 1.00 2.21 C ATOM 0 H VAL B 38 20.413 -9.394 2.848 1.00 2.07 H new ATOM 0 HA VAL B 38 17.717 -9.643 3.701 1.00 2.08 H new ATOM 0 HB VAL B 38 17.147 -8.474 1.757 1.00 2.17 H new ATOM 0 HG11 VAL B 38 18.780 -6.614 1.720 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.442 -7.168 3.378 1.00 2.33 H new ATOM 0 HG13 VAL B 38 19.956 -7.643 2.572 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.629 -8.163 -0.160 1.00 2.21 H new ATOM 0 HG22 VAL B 38 19.814 -9.262 0.585 1.00 2.21 H new ATOM 0 HG23 VAL B 38 18.215 -9.874 0.101 1.00 2.21 H new ATOM 1557 N GLU B 39 18.806 -11.737 1.377 1.00 2.06 N ATOM 1558 CA GLU B 39 18.553 -13.013 0.721 1.00 2.17 C ATOM 1559 C GLU B 39 18.337 -14.077 1.776 1.00 2.25 C ATOM 1560 O GLU B 39 17.436 -14.902 1.658 1.00 2.39 O ATOM 1561 CB GLU B 39 19.715 -13.415 -0.194 1.00 2.31 C ATOM 1562 CG GLU B 39 19.536 -12.980 -1.642 1.00 2.51 C ATOM 1563 CD GLU B 39 20.754 -13.277 -2.506 1.00 2.75 C ATOM 1564 OE1 GLU B 39 20.991 -14.465 -2.825 1.00 2.96 O ATOM 1565 OE2 GLU B 39 21.484 -12.326 -2.865 1.00 3.00 O ATOM 0 H GLU B 39 19.710 -11.324 1.146 1.00 2.06 H new ATOM 0 HA GLU B 39 17.663 -12.912 0.100 1.00 2.17 H new ATOM 0 HB2 GLU B 39 20.637 -12.982 0.194 1.00 2.31 H new ATOM 0 HB3 GLU B 39 19.833 -14.498 -0.162 1.00 2.31 H new ATOM 0 HG2 GLU B 39 18.667 -13.485 -2.063 1.00 2.51 H new ATOM 0 HG3 GLU B 39 19.328 -11.910 -1.672 1.00 2.51 H new ATOM 1572 N ALA B 40 19.168 -14.054 2.816 1.00 2.22 N ATOM 1573 CA ALA B 40 19.024 -15.005 3.902 1.00 2.38 C ATOM 1574 C ALA B 40 17.678 -14.807 4.559 1.00 2.45 C ATOM 1575 O ALA B 40 16.886 -15.736 4.659 1.00 2.65 O ATOM 1576 CB ALA B 40 20.117 -14.848 4.942 1.00 2.37 C ATOM 0 H ALA B 40 19.938 -13.393 2.924 1.00 2.22 H new ATOM 0 HA ALA B 40 19.104 -16.008 3.483 1.00 2.38 H new ATOM 0 HB1 ALA B 40 19.971 -15.579 5.737 1.00 2.37 H new ATOM 0 HB2 ALA B 40 21.089 -15.009 4.475 1.00 2.37 H new ATOM 0 HB3 ALA B 40 20.078 -13.843 5.362 1.00 2.37 H new ATOM 1582 N ALA B 41 17.415 -13.575 4.976 1.00 2.34 N ATOM 1583 CA ALA B 41 16.172 -13.240 5.635 1.00 2.45 C ATOM 1584 C ALA B 41 14.944 -13.700 4.862 1.00 2.47 C ATOM 1585 O ALA B 41 14.081 -14.377 5.417 1.00 2.68 O ATOM 1586 CB ALA B 41 16.110 -11.752 5.849 1.00 2.39 C ATOM 0 H ALA B 41 18.056 -12.789 4.865 1.00 2.34 H new ATOM 0 HA ALA B 41 16.159 -13.768 6.588 1.00 2.45 H new ATOM 0 HB1 ALA B 41 15.174 -11.495 6.346 1.00 2.39 H new ATOM 0 HB2 ALA B 41 16.949 -11.439 6.470 1.00 2.39 H new ATOM 0 HB3 ALA B 41 16.162 -11.243 4.886 1.00 2.39 H new ATOM 1592 N MET B 42 14.870 -13.355 3.587 1.00 2.31 N ATOM 1593 CA MET B 42 13.735 -13.753 2.774 1.00 2.35 C ATOM 1594 C MET B 42 13.703 -15.267 2.618 1.00 2.59 C ATOM 1595 O MET B 42 12.642 -15.859 2.555 1.00 2.74 O ATOM 1596 CB MET B 42 13.734 -13.067 1.405 1.00 2.21 C ATOM 1597 CG MET B 42 15.002 -13.261 0.613 1.00 2.23 C ATOM 1598 SD MET B 42 15.075 -12.183 -0.822 1.00 2.21 S ATOM 1599 CE MET B 42 15.017 -10.604 0.012 1.00 2.06 C ATOM 0 H MET B 42 15.576 -12.805 3.097 1.00 2.31 H new ATOM 0 HA MET B 42 12.832 -13.430 3.292 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.894 -13.446 0.823 1.00 2.21 H new ATOM 0 HB3 MET B 42 13.568 -11.999 1.547 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.862 -13.069 1.254 1.00 2.23 H new ATOM 0 HG3 MET B 42 15.071 -14.300 0.289 1.00 2.23 H new ATOM 0 HE1 MET B 42 15.559 -9.863 -0.575 1.00 2.06 H new ATOM 0 HE2 MET B 42 13.979 -10.290 0.124 1.00 2.06 H new ATOM 0 HE3 MET B 42 15.477 -10.695 0.996 1.00 2.06 H new ATOM 1609 N ALA B 43 14.878 -15.888 2.586 1.00 2.65 N ATOM 1610 CA ALA B 43 14.969 -17.334 2.396 1.00 2.94 C ATOM 1611 C ALA B 43 14.480 -18.091 3.623 1.00 3.17 C ATOM 1612 O ALA B 43 13.761 -19.088 3.508 1.00 3.43 O ATOM 1613 CB ALA B 43 16.396 -17.745 2.059 1.00 2.97 C ATOM 0 H ALA B 43 15.777 -15.417 2.688 1.00 2.65 H new ATOM 0 HA ALA B 43 14.321 -17.594 1.559 1.00 2.94 H new ATOM 0 HB1 ALA B 43 16.441 -18.825 1.922 1.00 2.97 H new ATOM 0 HB2 ALA B 43 16.710 -17.249 1.140 1.00 2.97 H new ATOM 0 HB3 ALA B 43 17.060 -17.455 2.873 1.00 2.97 H new ATOM 1619 N GLU B 44 14.869 -17.609 4.794 1.00 3.13 N ATOM 1620 CA GLU B 44 14.482 -18.242 6.047 1.00 3.41 C ATOM 1621 C GLU B 44 12.995 -18.072 6.290 1.00 3.51 C ATOM 1622 O GLU B 44 12.300 -19.013 6.675 1.00 3.81 O ATOM 1623 CB GLU B 44 15.244 -17.619 7.205 1.00 3.38 C ATOM 1624 CG GLU B 44 16.730 -17.467 6.957 1.00 3.23 C ATOM 1625 CD GLU B 44 17.497 -18.769 7.075 1.00 3.42 C ATOM 1626 OE1 GLU B 44 17.231 -19.690 6.270 1.00 3.57 O ATOM 1627 OE2 GLU B 44 18.351 -18.883 7.974 1.00 3.67 O ATOM 0 H GLU B 44 15.453 -16.780 4.903 1.00 3.13 H new ATOM 0 HA GLU B 44 14.719 -19.304 5.978 1.00 3.41 H new ATOM 0 HB2 GLU B 44 14.820 -16.638 7.419 1.00 3.38 H new ATOM 0 HB3 GLU B 44 15.096 -18.231 8.095 1.00 3.38 H new ATOM 0 HG2 GLU B 44 16.884 -17.052 5.961 1.00 3.23 H new ATOM 0 HG3 GLU B 44 17.138 -16.748 7.668 1.00 3.23 H new ATOM 1634 N LEU B 45 12.516 -16.860 6.058 1.00 3.28 N ATOM 1635 CA LEU B 45 11.101 -16.554 6.242 1.00 3.36 C ATOM 1636 C LEU B 45 10.297 -17.009 5.030 1.00 3.35 C ATOM 1637 O LEU B 45 9.080 -16.811 4.974 1.00 3.40 O ATOM 1638 CB LEU B 45 10.891 -15.051 6.456 1.00 3.17 C ATOM 1639 CG LEU B 45 11.901 -14.352 7.372 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.423 -12.946 7.705 1.00 3.11 C ATOM 1641 CD2 LEU B 45 12.142 -15.160 8.639 1.00 3.47 C ATOM 0 H LEU B 45 13.082 -16.072 5.743 1.00 3.28 H new ATOM 0 HA LEU B 45 10.756 -17.089 7.127 1.00 3.36 H new ATOM 0 HB2 LEU B 45 10.913 -14.560 5.483 1.00 3.17 H new ATOM 0 HB3 LEU B 45 9.893 -14.899 6.867 1.00 3.17 H new ATOM 0 HG LEU B 45 12.851 -14.278 6.843 1.00 3.15 H new ATOM 0 HD11 LEU B 45 12.149 -12.460 8.356 1.00 3.11 H new ATOM 0 HD12 LEU B 45 11.317 -12.370 6.785 1.00 3.11 H new ATOM 0 HD13 LEU B 45 10.460 -13.000 8.212 1.00 3.11 H new ATOM 0 HD21 LEU B 45 12.863 -14.640 9.270 1.00 3.47 H new ATOM 0 HD22 LEU B 45 11.203 -15.277 9.180 1.00 3.47 H new ATOM 0 HD23 LEU B 45 12.533 -16.143 8.375 1.00 3.47 H new