USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=18 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 Set 1.1: A 16 SER OG : rot 139:sc= 1.44 USER MOD Set 1.2: A 18 GLN : amide:sc= -0.238 K(o=2.4,f=-0.15!) USER MOD Set 1.3: A 19 THR OG1 : rot 95:sc= 1.19 USER MOD Single : A 5 THR OG1 : rot -64:sc= 1.04 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 30:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 39:sc= 0.335 USER MOD Single : A 37 LYS NZ :NH3+ 152:sc= 1.18 (180deg=0.536) USER MOD Single : A 42 MET CE :methyl 151:sc= -2.56 (180deg=-5.24!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 THR OG1 : rot 47:sc= 1.45 USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 12 TYR OH : rot -126:sc= 1.24 USER MOD Single : B 16 SER OG : rot 180:sc= 0.0248 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 18 GLN : amide:sc= -4.05! K(o=-4!,f=-0.53) USER MOD Single : B 19 THR OG1 : rot -140:sc= -0.439 USER MOD Single : B 21 SER OG : rot 153:sc= 0.0101 USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 42 MET CE :methyl 159:sc= -1.85 (180deg=-3.63!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -6.920 0.708 -10.877 1.00 3.14 N ATOM 73 CA THR A 5 -6.847 0.870 -9.444 1.00 3.01 C ATOM 74 C THR A 5 -8.227 0.638 -8.894 1.00 2.85 C ATOM 75 O THR A 5 -9.204 0.676 -9.640 1.00 2.89 O ATOM 76 CB THR A 5 -6.362 2.271 -9.026 1.00 3.29 C ATOM 77 OG1 THR A 5 -7.229 3.279 -9.559 1.00 3.55 O ATOM 78 CG2 THR A 5 -4.937 2.508 -9.487 1.00 3.52 C ATOM 0 HA THR A 5 -6.123 0.157 -9.050 1.00 3.01 H new ATOM 0 HB THR A 5 -6.385 2.328 -7.938 1.00 3.29 H new ATOM 0 HG1 THR A 5 -7.183 3.266 -10.538 1.00 3.55 H new ATOM 0 HG21 THR A 5 -4.616 3.504 -9.180 1.00 3.52 H new ATOM 0 HG22 THR A 5 -4.281 1.762 -9.039 1.00 3.52 H new ATOM 0 HG23 THR A 5 -4.888 2.429 -10.573 1.00 3.52 H new ATOM 86 N LEU A 6 -8.332 0.369 -7.615 1.00 2.72 N ATOM 87 CA LEU A 6 -9.643 0.155 -7.038 1.00 2.62 C ATOM 88 C LEU A 6 -10.523 1.392 -7.227 1.00 2.85 C ATOM 89 O LEU A 6 -11.747 1.301 -7.250 1.00 2.79 O ATOM 90 CB LEU A 6 -9.532 -0.243 -5.581 1.00 2.55 C ATOM 91 CG LEU A 6 -9.929 -1.679 -5.294 1.00 2.31 C ATOM 92 CD1 LEU A 6 -9.965 -1.928 -3.796 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.274 -1.993 -5.930 1.00 2.25 C ATOM 0 H LEU A 6 -7.549 0.294 -6.965 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.123 -0.671 -7.562 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -8.504 -0.090 -5.252 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -10.159 0.421 -4.986 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.183 -2.343 -5.731 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -10.251 -2.962 -3.606 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -8.978 -1.741 -3.372 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -10.691 -1.260 -3.333 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -11.545 -3.027 -5.716 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.034 -1.326 -5.522 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.208 -1.852 -7.009 1.00 2.25 H new ATOM 105 N TYR A 7 -9.870 2.541 -7.379 1.00 3.13 N ATOM 106 CA TYR A 7 -10.559 3.817 -7.607 1.00 3.41 C ATOM 107 C TYR A 7 -11.278 3.790 -8.951 1.00 3.42 C ATOM 108 O TYR A 7 -12.382 4.304 -9.104 1.00 3.50 O ATOM 109 CB TYR A 7 -9.564 4.981 -7.624 1.00 3.74 C ATOM 110 CG TYR A 7 -9.049 5.414 -6.273 1.00 3.86 C ATOM 111 CD1 TYR A 7 -9.899 5.951 -5.312 1.00 3.98 C ATOM 112 CD2 TYR A 7 -7.699 5.311 -5.973 1.00 3.89 C ATOM 113 CE1 TYR A 7 -9.411 6.367 -4.088 1.00 4.16 C ATOM 114 CE2 TYR A 7 -7.205 5.729 -4.756 1.00 4.04 C ATOM 115 CZ TYR A 7 -8.064 6.256 -3.817 1.00 4.20 C ATOM 116 OH TYR A 7 -7.573 6.677 -2.604 1.00 4.39 O ATOM 0 H TYR A 7 -8.853 2.619 -7.349 1.00 3.13 H new ATOM 0 HA TYR A 7 -11.272 3.957 -6.795 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -8.713 4.700 -8.245 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -10.040 5.836 -8.103 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -10.954 6.044 -5.525 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -7.023 4.896 -6.706 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -10.082 6.777 -3.347 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -6.150 5.644 -4.540 1.00 4.04 H new ATOM 0 HH TYR A 7 -6.605 6.528 -2.573 1.00 4.39 H new ATOM 126 N ASP A 8 -10.616 3.154 -9.905 1.00 3.37 N ATOM 127 CA ASP A 8 -11.091 3.033 -11.276 1.00 3.45 C ATOM 128 C ASP A 8 -12.356 2.211 -11.311 1.00 3.21 C ATOM 129 O ASP A 8 -13.334 2.580 -11.957 1.00 3.31 O ATOM 130 CB ASP A 8 -9.999 2.391 -12.145 1.00 3.49 C ATOM 131 CG ASP A 8 -8.885 3.350 -12.505 1.00 3.79 C ATOM 132 OD1 ASP A 8 -9.154 4.350 -13.202 1.00 4.13 O ATOM 133 OD2 ASP A 8 -7.735 3.096 -12.091 1.00 3.72 O ATOM 0 H ASP A 8 -9.717 2.699 -9.746 1.00 3.37 H new ATOM 0 HA ASP A 8 -11.315 4.023 -11.673 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -9.578 1.537 -11.615 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -10.450 2.008 -13.060 1.00 3.49 H new ATOM 138 N VAL A 9 -12.338 1.102 -10.588 1.00 2.91 N ATOM 139 CA VAL A 9 -13.483 0.229 -10.529 1.00 2.70 C ATOM 140 C VAL A 9 -14.596 0.921 -9.781 1.00 2.72 C ATOM 141 O VAL A 9 -15.751 0.878 -10.173 1.00 2.70 O ATOM 142 CB VAL A 9 -13.139 -1.090 -9.833 1.00 2.43 C ATOM 143 CG1 VAL A 9 -14.375 -1.943 -9.688 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.066 -1.836 -10.600 1.00 2.45 C ATOM 0 H VAL A 9 -11.539 0.791 -10.036 1.00 2.91 H new ATOM 0 HA VAL A 9 -13.798 0.002 -11.547 1.00 2.70 H new ATOM 0 HB VAL A 9 -12.753 -0.865 -8.839 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.116 -2.878 -9.191 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.117 -1.410 -9.094 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -14.786 -2.158 -10.674 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -11.836 -2.771 -10.088 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -12.422 -2.052 -11.607 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.167 -1.223 -10.657 1.00 2.45 H new ATOM 154 N ALA A 10 -14.210 1.576 -8.705 1.00 2.80 N ATOM 155 CA ALA A 10 -15.145 2.298 -7.852 1.00 2.91 C ATOM 156 C ALA A 10 -15.915 3.346 -8.641 1.00 3.14 C ATOM 157 O ALA A 10 -17.144 3.425 -8.566 1.00 3.12 O ATOM 158 CB ALA A 10 -14.377 2.936 -6.710 1.00 3.09 C ATOM 0 H ALA A 10 -13.240 1.626 -8.393 1.00 2.80 H new ATOM 0 HA ALA A 10 -15.877 1.597 -7.451 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -15.068 3.479 -6.065 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -13.874 2.161 -6.132 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -13.636 3.627 -7.111 1.00 3.09 H new ATOM 164 N GLU A 11 -15.192 4.111 -9.434 1.00 3.37 N ATOM 165 CA GLU A 11 -15.793 5.162 -10.238 1.00 3.64 C ATOM 166 C GLU A 11 -16.672 4.545 -11.311 1.00 3.52 C ATOM 167 O GLU A 11 -17.826 4.934 -11.494 1.00 3.57 O ATOM 168 CB GLU A 11 -14.712 6.040 -10.874 1.00 3.95 C ATOM 169 CG GLU A 11 -14.626 7.437 -10.280 1.00 4.31 C ATOM 170 CD GLU A 11 -15.724 8.357 -10.778 1.00 4.89 C ATOM 171 OE1 GLU A 11 -16.209 8.156 -11.911 1.00 5.24 O ATOM 172 OE2 GLU A 11 -16.113 9.286 -10.035 1.00 5.23 O ATOM 0 H GLU A 11 -14.181 4.025 -9.541 1.00 3.37 H new ATOM 0 HA GLU A 11 -16.406 5.792 -9.593 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -13.746 5.548 -10.762 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -14.906 6.122 -11.943 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -14.681 7.369 -9.194 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -13.656 7.871 -10.524 1.00 4.31 H new ATOM 179 N TYR A 12 -16.104 3.585 -12.018 1.00 3.40 N ATOM 180 CA TYR A 12 -16.800 2.884 -13.083 1.00 3.35 C ATOM 181 C TYR A 12 -18.027 2.137 -12.556 1.00 3.08 C ATOM 182 O TYR A 12 -18.999 1.941 -13.285 1.00 3.11 O ATOM 183 CB TYR A 12 -15.839 1.904 -13.750 1.00 3.31 C ATOM 184 CG TYR A 12 -16.395 1.234 -14.977 1.00 3.39 C ATOM 185 CD1 TYR A 12 -16.720 1.960 -16.114 1.00 3.70 C ATOM 186 CD2 TYR A 12 -16.583 -0.133 -14.997 1.00 3.19 C ATOM 187 CE1 TYR A 12 -17.223 1.333 -17.237 1.00 3.82 C ATOM 188 CE2 TYR A 12 -17.081 -0.770 -16.105 1.00 3.34 C ATOM 189 CZ TYR A 12 -17.402 -0.035 -17.228 1.00 3.64 C ATOM 190 OH TYR A 12 -17.903 -0.665 -18.342 1.00 3.82 O ATOM 0 H TYR A 12 -15.146 3.269 -11.870 1.00 3.40 H new ATOM 0 HA TYR A 12 -17.148 3.619 -13.809 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -14.927 2.435 -14.022 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -15.559 1.138 -13.027 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -16.578 3.031 -16.121 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -16.333 -0.714 -14.121 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -17.474 1.909 -18.115 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -17.221 -1.841 -16.099 1.00 3.34 H new ATOM 0 HH TYR A 12 -17.641 -0.168 -19.145 1.00 3.82 H new ATOM 200 N ALA A 13 -17.994 1.739 -11.288 1.00 2.87 N ATOM 201 CA ALA A 13 -19.107 1.008 -10.700 1.00 2.66 C ATOM 202 C ALA A 13 -20.159 1.983 -10.210 1.00 2.78 C ATOM 203 O ALA A 13 -21.343 1.663 -10.124 1.00 2.70 O ATOM 204 CB ALA A 13 -18.621 0.167 -9.547 1.00 2.47 C ATOM 0 H ALA A 13 -17.214 1.910 -10.653 1.00 2.87 H new ATOM 0 HA ALA A 13 -19.542 0.357 -11.458 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -19.461 -0.376 -9.113 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -17.875 -0.543 -9.904 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -18.176 0.811 -8.789 1.00 2.47 H new ATOM 210 N GLY A 14 -19.696 3.174 -9.871 1.00 3.02 N ATOM 211 CA GLY A 14 -20.577 4.214 -9.409 1.00 3.22 C ATOM 212 C GLY A 14 -20.766 4.133 -7.925 1.00 3.21 C ATOM 213 O GLY A 14 -21.851 4.380 -7.400 1.00 3.28 O ATOM 0 H GLY A 14 -18.711 3.438 -9.910 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -20.167 5.188 -9.675 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -21.542 4.127 -9.908 1.00 3.22 H new ATOM 217 N VAL A 15 -19.694 3.750 -7.259 1.00 3.16 N ATOM 218 CA VAL A 15 -19.691 3.584 -5.818 1.00 3.22 C ATOM 219 C VAL A 15 -18.404 4.114 -5.230 1.00 3.39 C ATOM 220 O VAL A 15 -17.359 4.047 -5.874 1.00 3.33 O ATOM 221 CB VAL A 15 -19.857 2.114 -5.442 1.00 2.96 C ATOM 222 CG1 VAL A 15 -21.291 1.687 -5.611 1.00 2.89 C ATOM 223 CG2 VAL A 15 -18.964 1.275 -6.313 1.00 2.72 C ATOM 0 H VAL A 15 -18.799 3.545 -7.702 1.00 3.16 H new ATOM 0 HA VAL A 15 -20.531 4.148 -5.412 1.00 3.22 H new ATOM 0 HB VAL A 15 -19.579 1.979 -4.397 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -21.392 0.636 -5.339 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -21.929 2.292 -4.967 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -21.591 1.823 -6.650 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.080 0.224 -6.047 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -19.238 1.417 -7.358 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -17.926 1.574 -6.165 1.00 2.72 H new ATOM 233 N SER A 16 -18.474 4.670 -4.036 1.00 3.63 N ATOM 234 CA SER A 16 -17.282 5.212 -3.410 1.00 3.82 C ATOM 235 C SER A 16 -16.219 4.132 -3.294 1.00 3.58 C ATOM 236 O SER A 16 -16.526 2.950 -3.108 1.00 3.34 O ATOM 237 CB SER A 16 -17.587 5.835 -2.048 1.00 4.13 C ATOM 238 OG SER A 16 -17.912 4.852 -1.090 1.00 4.34 O ATOM 0 H SER A 16 -19.329 4.758 -3.486 1.00 3.63 H new ATOM 0 HA SER A 16 -16.902 6.013 -4.044 1.00 3.82 H new ATOM 0 HB2 SER A 16 -16.723 6.406 -1.706 1.00 4.13 H new ATOM 0 HB3 SER A 16 -18.415 6.537 -2.145 1.00 4.13 H new ATOM 0 HG SER A 16 -17.481 5.071 -0.237 1.00 4.34 H new ATOM 244 N TYR A 17 -14.984 4.552 -3.429 1.00 3.68 N ATOM 245 CA TYR A 17 -13.830 3.668 -3.358 1.00 3.49 C ATOM 246 C TYR A 17 -13.887 2.712 -2.178 1.00 3.42 C ATOM 247 O TYR A 17 -13.739 1.502 -2.343 1.00 3.16 O ATOM 248 CB TYR A 17 -12.596 4.527 -3.221 1.00 3.71 C ATOM 249 CG TYR A 17 -11.356 3.722 -3.028 1.00 3.56 C ATOM 250 CD1 TYR A 17 -10.775 3.025 -4.078 1.00 3.31 C ATOM 251 CD2 TYR A 17 -10.769 3.660 -1.784 1.00 3.69 C ATOM 252 CE1 TYR A 17 -9.635 2.281 -3.875 1.00 3.18 C ATOM 253 CE2 TYR A 17 -9.641 2.931 -1.577 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.059 2.233 -2.721 1.00 3.28 C ATOM 255 OH TYR A 17 -7.940 1.500 -2.399 1.00 3.16 O ATOM 0 H TYR A 17 -14.742 5.529 -3.594 1.00 3.68 H new ATOM 0 HA TYR A 17 -13.816 3.062 -4.264 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -12.488 5.146 -4.112 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -12.721 5.204 -2.376 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -11.220 3.067 -5.061 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.212 4.199 -0.960 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -9.213 1.725 -4.699 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.189 2.870 -0.598 1.00 3.55 H new ATOM 0 HH TYR A 17 -7.714 1.645 -1.457 1.00 3.16 H new ATOM 265 N GLN A 18 -14.117 3.259 -0.997 1.00 3.70 N ATOM 266 CA GLN A 18 -14.158 2.449 0.217 1.00 3.76 C ATOM 267 C GLN A 18 -15.315 1.444 0.195 1.00 3.60 C ATOM 268 O GLN A 18 -15.288 0.452 0.923 1.00 3.59 O ATOM 269 CB GLN A 18 -14.195 3.318 1.483 1.00 4.16 C ATOM 270 CG GLN A 18 -13.995 4.812 1.255 1.00 4.57 C ATOM 271 CD GLN A 18 -15.294 5.548 1.003 1.00 5.01 C ATOM 272 OE1 GLN A 18 -16.360 5.118 1.438 1.00 5.50 O ATOM 273 NE2 GLN A 18 -15.209 6.675 0.315 1.00 5.22 N ATOM 0 H GLN A 18 -14.278 4.255 -0.849 1.00 3.70 H new ATOM 0 HA GLN A 18 -13.231 1.875 0.244 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -15.154 3.168 1.978 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -13.424 2.966 2.168 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -13.501 5.244 2.125 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -13.329 4.959 0.405 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -14.304 6.996 -0.028 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -16.049 7.223 0.128 1.00 5.22 H new ATOM 282 N THR A 19 -16.319 1.695 -0.641 1.00 3.52 N ATOM 283 CA THR A 19 -17.448 0.791 -0.762 1.00 3.39 C ATOM 284 C THR A 19 -17.001 -0.509 -1.419 1.00 3.07 C ATOM 285 O THR A 19 -17.050 -1.574 -0.803 1.00 3.08 O ATOM 286 CB THR A 19 -18.592 1.433 -1.585 1.00 3.36 C ATOM 287 OG1 THR A 19 -19.080 2.588 -0.910 1.00 3.65 O ATOM 288 CG2 THR A 19 -19.740 0.474 -1.804 1.00 3.31 C ATOM 0 H THR A 19 -16.369 2.517 -1.242 1.00 3.52 H new ATOM 0 HA THR A 19 -17.826 0.581 0.238 1.00 3.39 H new ATOM 0 HB THR A 19 -18.181 1.702 -2.558 1.00 3.36 H new ATOM 0 HG1 THR A 19 -18.630 3.386 -1.260 1.00 3.65 H new ATOM 0 HG21 THR A 19 -20.519 0.966 -2.386 1.00 3.31 H new ATOM 0 HG22 THR A 19 -19.383 -0.403 -2.344 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.146 0.166 -0.840 1.00 3.31 H new ATOM 296 N VAL A 20 -16.515 -0.403 -2.650 1.00 2.85 N ATOM 297 CA VAL A 20 -16.061 -1.562 -3.402 1.00 2.58 C ATOM 298 C VAL A 20 -14.791 -2.156 -2.801 1.00 2.57 C ATOM 299 O VAL A 20 -14.544 -3.355 -2.922 1.00 2.46 O ATOM 300 CB VAL A 20 -15.899 -1.243 -4.912 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.219 0.205 -5.204 1.00 2.61 C ATOM 302 CG2 VAL A 20 -14.523 -1.561 -5.454 1.00 2.31 C ATOM 0 H VAL A 20 -16.426 0.482 -3.150 1.00 2.85 H new ATOM 0 HA VAL A 20 -16.837 -2.324 -3.325 1.00 2.58 H new ATOM 0 HB VAL A 20 -16.612 -1.894 -5.418 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.096 0.397 -6.270 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -17.248 0.416 -4.914 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -15.544 0.848 -4.639 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -14.483 -1.313 -6.515 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -13.776 -0.977 -4.916 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.317 -2.623 -5.322 1.00 2.31 H new ATOM 312 N SER A 21 -13.989 -1.319 -2.167 1.00 2.73 N ATOM 313 CA SER A 21 -12.766 -1.783 -1.520 1.00 2.74 C ATOM 314 C SER A 21 -13.103 -2.869 -0.497 1.00 2.85 C ATOM 315 O SER A 21 -12.463 -3.921 -0.452 1.00 2.78 O ATOM 316 CB SER A 21 -12.037 -0.612 -0.844 1.00 2.97 C ATOM 317 OG SER A 21 -10.797 -1.016 -0.292 1.00 3.19 O ATOM 0 H SER A 21 -14.158 -0.317 -2.084 1.00 2.73 H new ATOM 0 HA SER A 21 -12.103 -2.204 -2.276 1.00 2.74 H new ATOM 0 HB2 SER A 21 -11.870 0.182 -1.572 1.00 2.97 H new ATOM 0 HB3 SER A 21 -12.667 -0.196 -0.058 1.00 2.97 H new ATOM 0 HG SER A 21 -10.360 -0.246 0.128 1.00 3.19 H new ATOM 323 N ARG A 22 -14.138 -2.616 0.297 1.00 3.06 N ATOM 324 CA ARG A 22 -14.590 -3.557 1.305 1.00 3.25 C ATOM 325 C ARG A 22 -15.226 -4.757 0.622 1.00 3.12 C ATOM 326 O ARG A 22 -15.180 -5.879 1.125 1.00 3.25 O ATOM 327 CB ARG A 22 -15.584 -2.860 2.243 1.00 3.54 C ATOM 328 CG ARG A 22 -16.752 -3.728 2.680 1.00 3.73 C ATOM 329 CD ARG A 22 -17.955 -2.887 3.078 1.00 3.83 C ATOM 330 NE ARG A 22 -17.589 -1.802 3.991 1.00 3.92 N ATOM 331 CZ ARG A 22 -18.208 -0.621 4.037 1.00 4.17 C ATOM 332 NH1 ARG A 22 -19.259 -0.383 3.255 1.00 4.31 N ATOM 333 NH2 ARG A 22 -17.780 0.320 4.872 1.00 4.44 N ATOM 0 H ARG A 22 -14.683 -1.755 0.257 1.00 3.06 H new ATOM 0 HA ARG A 22 -13.747 -3.907 1.900 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -15.050 -2.519 3.130 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -15.974 -1.973 1.744 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -17.030 -4.401 1.869 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -16.448 -4.351 3.521 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -18.416 -2.468 2.184 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -18.701 -3.524 3.553 1.00 3.83 H new ATOM 0 HE ARG A 22 -16.812 -1.959 4.632 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -19.594 -1.105 2.617 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -19.729 0.521 3.294 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -16.979 0.139 5.477 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -18.253 1.223 4.908 1.00 4.44 H new ATOM 347 N VAL A 23 -15.792 -4.496 -0.546 1.00 2.91 N ATOM 348 CA VAL A 23 -16.455 -5.508 -1.339 1.00 2.82 C ATOM 349 C VAL A 23 -15.437 -6.532 -1.820 1.00 2.72 C ATOM 350 O VAL A 23 -15.612 -7.736 -1.646 1.00 2.86 O ATOM 351 CB VAL A 23 -17.158 -4.870 -2.558 1.00 2.62 C ATOM 352 CG1 VAL A 23 -17.648 -5.930 -3.515 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.308 -3.968 -2.129 1.00 2.76 C ATOM 0 H VAL A 23 -15.802 -3.568 -0.969 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.205 -5.998 -0.718 1.00 2.82 H new ATOM 0 HB VAL A 23 -16.421 -4.253 -3.073 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.139 -5.455 -4.364 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -16.802 -6.520 -3.868 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.357 -6.582 -3.004 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -18.780 -3.536 -3.011 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.042 -4.553 -1.575 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -17.926 -3.169 -1.494 1.00 2.76 H new ATOM 363 N VAL A 24 -14.354 -6.023 -2.393 1.00 2.54 N ATOM 364 CA VAL A 24 -13.280 -6.849 -2.914 1.00 2.46 C ATOM 365 C VAL A 24 -12.589 -7.638 -1.803 1.00 2.68 C ATOM 366 O VAL A 24 -11.949 -8.657 -2.060 1.00 2.72 O ATOM 367 CB VAL A 24 -12.258 -5.980 -3.700 1.00 2.28 C ATOM 368 CG1 VAL A 24 -10.905 -5.894 -3.005 1.00 2.42 C ATOM 369 CG2 VAL A 24 -12.101 -6.497 -5.123 1.00 2.15 C ATOM 0 H VAL A 24 -14.198 -5.022 -2.508 1.00 2.54 H new ATOM 0 HA VAL A 24 -13.718 -7.573 -3.601 1.00 2.46 H new ATOM 0 HB VAL A 24 -12.660 -4.967 -3.732 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.230 -5.276 -3.597 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -11.031 -5.451 -2.017 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -10.484 -6.894 -2.903 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -11.382 -5.877 -5.658 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -11.745 -7.527 -5.099 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.064 -6.458 -5.633 1.00 2.15 H new ATOM 508 N THR A 34 -25.041 -2.898 -5.962 1.00 2.54 N ATOM 509 CA THR A 34 -23.710 -2.413 -5.662 1.00 2.50 C ATOM 510 C THR A 34 -22.646 -3.447 -5.992 1.00 2.40 C ATOM 511 O THR A 34 -21.669 -3.136 -6.666 1.00 2.28 O ATOM 512 CB THR A 34 -23.585 -2.052 -4.185 1.00 2.73 C ATOM 513 OG1 THR A 34 -24.759 -1.354 -3.753 1.00 2.86 O ATOM 514 CG2 THR A 34 -22.346 -1.204 -3.972 1.00 2.75 C ATOM 0 HA THR A 34 -23.554 -1.529 -6.280 1.00 2.50 H new ATOM 0 HB THR A 34 -23.490 -2.963 -3.593 1.00 2.73 H new ATOM 0 HG1 THR A 34 -25.550 -1.754 -4.171 1.00 2.86 H new ATOM 0 HG21 THR A 34 -22.258 -0.947 -2.916 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.464 -1.764 -4.284 1.00 2.75 H new ATOM 0 HG23 THR A 34 -22.424 -0.291 -4.562 1.00 2.75 H new ATOM 522 N ARG A 35 -22.854 -4.680 -5.548 1.00 2.51 N ATOM 523 CA ARG A 35 -21.888 -5.738 -5.795 1.00 2.50 C ATOM 524 C ARG A 35 -21.803 -6.016 -7.285 1.00 2.38 C ATOM 525 O ARG A 35 -20.726 -6.234 -7.821 1.00 2.33 O ATOM 526 CB ARG A 35 -22.266 -7.008 -5.032 1.00 2.77 C ATOM 527 CG ARG A 35 -22.289 -6.817 -3.526 1.00 2.94 C ATOM 528 CD ARG A 35 -22.478 -8.133 -2.790 1.00 3.35 C ATOM 529 NE ARG A 35 -23.685 -8.844 -3.217 1.00 3.39 N ATOM 530 CZ ARG A 35 -24.801 -8.934 -2.491 1.00 3.73 C ATOM 531 NH1 ARG A 35 -24.907 -8.282 -1.335 1.00 4.16 N ATOM 532 NH2 ARG A 35 -25.820 -9.662 -2.927 1.00 3.92 N ATOM 0 H ARG A 35 -23.677 -4.969 -5.019 1.00 2.51 H new ATOM 0 HA ARG A 35 -20.911 -5.412 -5.438 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -23.248 -7.345 -5.364 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -21.557 -7.798 -5.281 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -21.357 -6.352 -3.205 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -23.095 -6.133 -3.259 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -21.608 -8.768 -2.957 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -22.532 -7.942 -1.718 1.00 3.35 H new ATOM 0 HE ARG A 35 -23.672 -9.300 -4.129 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -24.132 -7.709 -1.000 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -25.763 -8.355 -0.785 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -25.751 -10.154 -3.818 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -26.673 -9.730 -2.371 1.00 3.92 H new ATOM 546 N GLU A 36 -22.948 -5.944 -7.946 1.00 2.39 N ATOM 547 CA GLU A 36 -23.024 -6.180 -9.378 1.00 2.38 C ATOM 548 C GLU A 36 -22.285 -5.081 -10.118 1.00 2.27 C ATOM 549 O GLU A 36 -21.668 -5.315 -11.151 1.00 2.33 O ATOM 550 CB GLU A 36 -24.481 -6.221 -9.853 1.00 2.47 C ATOM 551 CG GLU A 36 -25.403 -7.058 -8.980 1.00 2.59 C ATOM 552 CD GLU A 36 -26.824 -7.102 -9.519 1.00 3.03 C ATOM 553 OE1 GLU A 36 -26.996 -7.337 -10.734 1.00 3.21 O ATOM 554 OE2 GLU A 36 -27.774 -6.891 -8.736 1.00 3.55 O ATOM 0 H GLU A 36 -23.843 -5.722 -7.509 1.00 2.39 H new ATOM 0 HA GLU A 36 -22.563 -7.145 -9.589 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -24.866 -5.202 -9.894 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -24.508 -6.613 -10.870 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -25.012 -8.073 -8.910 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -25.412 -6.650 -7.969 1.00 2.59 H new ATOM 561 N LYS A 37 -22.345 -3.880 -9.563 1.00 2.21 N ATOM 562 CA LYS A 37 -21.699 -2.726 -10.154 1.00 2.23 C ATOM 563 C LYS A 37 -20.192 -2.808 -9.974 1.00 2.19 C ATOM 564 O LYS A 37 -19.446 -2.618 -10.929 1.00 2.26 O ATOM 565 CB LYS A 37 -22.248 -1.434 -9.546 1.00 2.31 C ATOM 566 CG LYS A 37 -23.406 -0.839 -10.336 1.00 2.44 C ATOM 567 CD LYS A 37 -24.518 -0.340 -9.425 1.00 2.48 C ATOM 568 CE LYS A 37 -24.079 0.845 -8.579 1.00 2.57 C ATOM 569 NZ LYS A 37 -23.982 2.104 -9.374 1.00 2.84 N ATOM 0 H LYS A 37 -22.841 -3.682 -8.694 1.00 2.21 H new ATOM 0 HA LYS A 37 -21.915 -2.719 -11.222 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -22.577 -1.632 -8.526 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -21.445 -0.700 -9.484 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -23.042 -0.015 -10.949 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -23.805 -1.591 -11.017 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -25.379 -0.054 -10.029 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -24.842 -1.150 -8.772 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -24.787 0.987 -7.762 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -23.111 0.628 -8.128 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -24.153 2.921 -8.753 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -23.032 2.179 -9.791 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -24.693 2.091 -10.132 1.00 2.84 H new ATOM 583 N VAL A 38 -19.745 -3.108 -8.755 1.00 2.13 N ATOM 584 CA VAL A 38 -18.311 -3.220 -8.487 1.00 2.10 C ATOM 585 C VAL A 38 -17.737 -4.384 -9.299 1.00 2.10 C ATOM 586 O VAL A 38 -16.700 -4.247 -9.948 1.00 2.14 O ATOM 587 CB VAL A 38 -18.011 -3.403 -6.983 1.00 2.11 C ATOM 588 CG1 VAL A 38 -18.859 -2.454 -6.156 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.217 -4.831 -6.533 1.00 2.12 C ATOM 0 H VAL A 38 -20.345 -3.276 -7.947 1.00 2.13 H new ATOM 0 HA VAL A 38 -17.834 -2.288 -8.789 1.00 2.10 H new ATOM 0 HB VAL A 38 -16.959 -3.165 -6.828 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -18.636 -2.595 -5.098 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -18.636 -1.426 -6.440 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -19.914 -2.659 -6.335 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -17.995 -4.913 -5.469 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.252 -5.123 -6.711 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -17.553 -5.489 -7.094 1.00 2.12 H new ATOM 599 N GLU A 39 -18.441 -5.515 -9.256 1.00 2.16 N ATOM 600 CA GLU A 39 -18.058 -6.709 -9.995 1.00 2.30 C ATOM 601 C GLU A 39 -17.994 -6.398 -11.474 1.00 2.42 C ATOM 602 O GLU A 39 -17.014 -6.725 -12.135 1.00 2.56 O ATOM 603 CB GLU A 39 -19.050 -7.847 -9.750 1.00 2.46 C ATOM 604 CG GLU A 39 -18.684 -8.737 -8.576 1.00 2.53 C ATOM 605 CD GLU A 39 -19.726 -9.811 -8.310 1.00 2.89 C ATOM 606 OE1 GLU A 39 -19.893 -10.709 -9.165 1.00 3.12 O ATOM 607 OE2 GLU A 39 -20.381 -9.760 -7.243 1.00 3.27 O ATOM 0 H GLU A 39 -19.293 -5.625 -8.706 1.00 2.16 H new ATOM 0 HA GLU A 39 -17.076 -7.027 -9.645 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -20.039 -7.423 -9.578 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.117 -8.458 -10.650 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -17.721 -9.210 -8.770 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -18.564 -8.123 -7.683 1.00 2.53 H new ATOM 614 N ALA A 40 -19.040 -5.754 -11.989 1.00 2.42 N ATOM 615 CA ALA A 40 -19.065 -5.385 -13.392 1.00 2.60 C ATOM 616 C ALA A 40 -17.888 -4.492 -13.696 1.00 2.65 C ATOM 617 O ALA A 40 -17.082 -4.798 -14.562 1.00 2.86 O ATOM 618 CB ALA A 40 -20.350 -4.669 -13.768 1.00 2.61 C ATOM 0 H ALA A 40 -19.868 -5.482 -11.459 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.010 -6.302 -13.979 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -20.326 -4.411 -14.827 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.201 -5.322 -13.572 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -20.447 -3.760 -13.175 1.00 2.61 H new ATOM 624 N ALA A 41 -17.766 -3.415 -12.934 1.00 2.52 N ATOM 625 CA ALA A 41 -16.694 -2.464 -13.133 1.00 2.63 C ATOM 626 C ALA A 41 -15.316 -3.107 -13.179 1.00 2.66 C ATOM 627 O ALA A 41 -14.566 -2.894 -14.128 1.00 2.89 O ATOM 628 CB ALA A 41 -16.735 -1.437 -12.037 1.00 2.54 C ATOM 0 H ALA A 41 -18.401 -3.182 -12.171 1.00 2.52 H new ATOM 0 HA ALA A 41 -16.854 -2.002 -14.107 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -15.929 -0.718 -12.182 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -17.693 -0.918 -12.060 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -16.613 -1.929 -11.072 1.00 2.54 H new ATOM 634 N MET A 42 -14.985 -3.909 -12.180 1.00 2.47 N ATOM 635 CA MET A 42 -13.685 -4.555 -12.153 1.00 2.49 C ATOM 636 C MET A 42 -13.564 -5.549 -13.303 1.00 2.73 C ATOM 637 O MET A 42 -12.485 -5.740 -13.847 1.00 2.88 O ATOM 638 CB MET A 42 -13.390 -5.224 -10.804 1.00 2.29 C ATOM 639 CG MET A 42 -14.372 -6.300 -10.407 1.00 2.26 C ATOM 640 SD MET A 42 -14.172 -6.799 -8.692 1.00 2.15 S ATOM 641 CE MET A 42 -14.441 -5.220 -7.902 1.00 2.02 C ATOM 0 H MET A 42 -15.590 -4.126 -11.388 1.00 2.47 H new ATOM 0 HA MET A 42 -12.931 -3.778 -12.282 1.00 2.49 H new ATOM 0 HB2 MET A 42 -12.391 -5.658 -10.840 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.378 -4.458 -10.029 1.00 2.29 H new ATOM 0 HG2 MET A 42 -15.388 -5.938 -10.562 1.00 2.26 H new ATOM 0 HG3 MET A 42 -14.240 -7.167 -11.054 1.00 2.26 H new ATOM 0 HE1 MET A 42 -14.860 -5.377 -6.908 1.00 2.02 H new ATOM 0 HE2 MET A 42 -13.492 -4.690 -7.816 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.135 -4.628 -8.499 1.00 2.02 H new ATOM 651 N ALA A 43 -14.681 -6.165 -13.678 1.00 2.80 N ATOM 652 CA ALA A 43 -14.681 -7.158 -14.750 1.00 3.09 C ATOM 653 C ALA A 43 -14.455 -6.505 -16.106 1.00 3.36 C ATOM 654 O ALA A 43 -13.677 -6.996 -16.921 1.00 3.60 O ATOM 655 CB ALA A 43 -15.979 -7.951 -14.754 1.00 3.15 C ATOM 0 H ALA A 43 -15.595 -5.996 -13.258 1.00 2.80 H new ATOM 0 HA ALA A 43 -13.856 -7.845 -14.563 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -15.955 -8.684 -15.561 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.094 -8.465 -13.800 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -16.819 -7.273 -14.904 1.00 3.15 H new ATOM 661 N GLU A 44 -15.139 -5.391 -16.332 1.00 3.34 N ATOM 662 CA GLU A 44 -15.034 -4.665 -17.590 1.00 3.63 C ATOM 663 C GLU A 44 -13.660 -4.046 -17.734 1.00 3.73 C ATOM 664 O GLU A 44 -13.042 -4.104 -18.799 1.00 4.02 O ATOM 665 CB GLU A 44 -16.076 -3.558 -17.647 1.00 3.61 C ATOM 666 CG GLU A 44 -17.472 -4.005 -17.277 1.00 3.44 C ATOM 667 CD GLU A 44 -18.235 -4.619 -18.440 1.00 3.74 C ATOM 668 OE1 GLU A 44 -17.961 -5.791 -18.778 1.00 4.09 O ATOM 669 OE2 GLU A 44 -19.105 -3.934 -19.023 1.00 3.86 O ATOM 0 H GLU A 44 -15.776 -4.969 -15.656 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.201 -5.373 -18.402 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -15.774 -2.754 -16.976 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -16.094 -3.142 -18.654 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -17.411 -4.732 -16.467 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -18.031 -3.150 -16.896 1.00 3.44 H new ATOM 676 N LEU A 45 -13.188 -3.446 -16.654 1.00 3.50 N ATOM 677 CA LEU A 45 -11.878 -2.810 -16.657 1.00 3.59 C ATOM 678 C LEU A 45 -10.777 -3.845 -16.469 1.00 3.56 C ATOM 679 O LEU A 45 -9.596 -3.494 -16.435 1.00 3.63 O ATOM 680 CB LEU A 45 -11.776 -1.759 -15.545 1.00 3.41 C ATOM 681 CG LEU A 45 -12.983 -0.834 -15.382 1.00 3.38 C ATOM 682 CD1 LEU A 45 -12.637 0.333 -14.468 1.00 3.36 C ATOM 683 CD2 LEU A 45 -13.482 -0.345 -16.736 1.00 3.71 C ATOM 0 H LEU A 45 -13.688 -3.385 -15.767 1.00 3.50 H new ATOM 0 HA LEU A 45 -11.753 -2.321 -17.623 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -11.609 -2.275 -14.599 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -10.896 -1.145 -15.733 1.00 3.41 H new ATOM 0 HG LEU A 45 -13.791 -1.400 -14.919 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -13.506 0.982 -14.362 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -12.346 -0.046 -13.488 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -11.811 0.900 -14.898 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -14.341 0.311 -16.592 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -12.687 0.204 -17.240 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -13.776 -1.199 -17.346 1.00 3.71 H new ATOM 695 N ASN A 46 -11.178 -5.114 -16.343 1.00 3.49 N ATOM 696 CA ASN A 46 -10.247 -6.238 -16.147 1.00 3.50 C ATOM 697 C ASN A 46 -9.692 -6.221 -14.720 1.00 3.19 C ATOM 698 O ASN A 46 -9.752 -7.224 -14.013 1.00 3.08 O ATOM 699 CB ASN A 46 -9.118 -6.210 -17.192 1.00 3.80 C ATOM 700 CG ASN A 46 -7.961 -7.130 -16.851 1.00 3.84 C ATOM 701 OD1 ASN A 46 -8.010 -8.334 -17.098 1.00 4.18 O ATOM 702 ND2 ASN A 46 -6.897 -6.562 -16.302 1.00 3.81 N ATOM 0 H ASN A 46 -12.158 -5.395 -16.374 1.00 3.49 H new ATOM 0 HA ASN A 46 -10.793 -7.171 -16.288 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -9.524 -6.493 -18.163 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -8.746 -5.190 -17.287 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -6.080 -7.127 -16.069 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -6.895 -5.560 -16.112 1.00 3.81 H new ATOM 1030 N THR B 5 5.934 -10.207 4.789 1.00 2.76 N ATOM 1031 CA THR B 5 5.871 -8.898 4.183 1.00 2.63 C ATOM 1032 C THR B 5 7.299 -8.505 3.898 1.00 2.52 C ATOM 1033 O THR B 5 8.192 -8.974 4.597 1.00 2.57 O ATOM 1034 CB THR B 5 5.229 -7.881 5.149 1.00 2.87 C ATOM 1035 OG1 THR B 5 4.534 -8.570 6.202 1.00 3.17 O ATOM 1036 CG2 THR B 5 4.258 -6.976 4.416 1.00 2.93 C ATOM 0 HA THR B 5 5.264 -8.912 3.278 1.00 2.63 H new ATOM 0 HB THR B 5 6.026 -7.271 5.574 1.00 2.87 H new ATOM 0 HG1 THR B 5 5.108 -9.277 6.565 1.00 3.17 H new ATOM 0 HG21 THR B 5 3.819 -6.268 5.119 1.00 2.93 H new ATOM 0 HG22 THR B 5 4.788 -6.430 3.635 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.468 -7.578 3.966 1.00 2.93 H new ATOM 1044 N LEU B 6 7.566 -7.691 2.891 1.00 2.40 N ATOM 1045 CA LEU B 6 8.962 -7.334 2.643 1.00 2.35 C ATOM 1046 C LEU B 6 9.547 -6.633 3.871 1.00 2.56 C ATOM 1047 O LEU B 6 10.757 -6.605 4.078 1.00 2.56 O ATOM 1048 CB LEU B 6 9.113 -6.507 1.385 1.00 2.33 C ATOM 1049 CG LEU B 6 9.957 -7.146 0.301 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.117 -6.197 -0.872 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.310 -7.557 0.854 1.00 2.15 C ATOM 0 H LEU B 6 6.879 -7.280 2.259 1.00 2.40 H new ATOM 0 HA LEU B 6 9.530 -8.249 2.474 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.122 -6.302 0.981 1.00 2.33 H new ATOM 0 HB3 LEU B 6 9.554 -5.546 1.650 1.00 2.33 H new ATOM 0 HG LEU B 6 9.449 -8.043 -0.053 1.00 2.21 H new ATOM 0 HD11 LEU B 6 10.726 -6.670 -1.642 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.136 -5.956 -1.282 1.00 2.35 H new ATOM 0 HD13 LEU B 6 10.604 -5.282 -0.536 1.00 2.35 H new ATOM 0 HD21 LEU B 6 11.903 -8.014 0.062 1.00 2.15 H new ATOM 0 HD22 LEU B 6 11.830 -6.678 1.235 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.170 -8.274 1.663 1.00 2.15 H new ATOM 1063 N TYR B 7 8.649 -6.087 4.679 1.00 2.79 N ATOM 1064 CA TYR B 7 8.995 -5.425 5.935 1.00 3.08 C ATOM 1065 C TYR B 7 9.602 -6.438 6.910 1.00 3.12 C ATOM 1066 O TYR B 7 10.524 -6.137 7.660 1.00 3.25 O ATOM 1067 CB TYR B 7 7.729 -4.855 6.572 1.00 3.33 C ATOM 1068 CG TYR B 7 7.601 -3.351 6.585 1.00 3.53 C ATOM 1069 CD1 TYR B 7 8.648 -2.495 6.238 1.00 3.59 C ATOM 1070 CD2 TYR B 7 6.402 -2.788 6.985 1.00 3.70 C ATOM 1071 CE1 TYR B 7 8.485 -1.125 6.295 1.00 3.84 C ATOM 1072 CE2 TYR B 7 6.233 -1.424 7.036 1.00 3.93 C ATOM 1073 CZ TYR B 7 7.276 -0.596 6.694 1.00 4.03 C ATOM 1074 OH TYR B 7 7.106 0.766 6.754 1.00 4.28 O ATOM 0 H TYR B 7 7.648 -6.090 4.481 1.00 2.79 H new ATOM 0 HA TYR B 7 9.712 -4.631 5.727 1.00 3.08 H new ATOM 0 HB2 TYR B 7 6.867 -5.266 6.046 1.00 3.33 H new ATOM 0 HB3 TYR B 7 7.674 -5.211 7.601 1.00 3.33 H new ATOM 0 HD1 TYR B 7 9.594 -2.908 5.922 1.00 3.59 H new ATOM 0 HD2 TYR B 7 5.582 -3.433 7.263 1.00 3.70 H new ATOM 0 HE1 TYR B 7 9.301 -0.470 6.028 1.00 3.84 H new ATOM 0 HE2 TYR B 7 5.286 -1.005 7.343 1.00 3.93 H new ATOM 0 HH TYR B 7 6.195 0.969 7.053 1.00 4.28 H new ATOM 1084 N ASP B 8 9.064 -7.650 6.848 1.00 3.03 N ATOM 1085 CA ASP B 8 9.456 -8.762 7.711 1.00 3.14 C ATOM 1086 C ASP B 8 10.885 -9.159 7.420 1.00 2.96 C ATOM 1087 O ASP B 8 11.686 -9.369 8.331 1.00 3.10 O ATOM 1088 CB ASP B 8 8.510 -9.954 7.474 1.00 3.13 C ATOM 1089 CG ASP B 8 7.274 -9.935 8.349 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.403 -9.797 9.582 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.160 -10.092 7.800 1.00 3.29 O ATOM 0 H ASP B 8 8.329 -7.894 6.184 1.00 3.03 H new ATOM 0 HA ASP B 8 9.386 -8.455 8.755 1.00 3.14 H new ATOM 0 HB2 ASP B 8 8.204 -9.961 6.428 1.00 3.13 H new ATOM 0 HB3 ASP B 8 9.056 -10.880 7.652 1.00 3.13 H new ATOM 1096 N VAL B 9 11.199 -9.232 6.137 1.00 2.68 N ATOM 1097 CA VAL B 9 12.523 -9.598 5.695 1.00 2.52 C ATOM 1098 C VAL B 9 13.495 -8.510 6.081 1.00 2.58 C ATOM 1099 O VAL B 9 14.597 -8.766 6.544 1.00 2.60 O ATOM 1100 CB VAL B 9 12.556 -9.787 4.172 1.00 2.28 C ATOM 1101 CG1 VAL B 9 13.960 -10.074 3.701 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.616 -10.897 3.746 1.00 2.28 C ATOM 0 H VAL B 9 10.543 -9.039 5.380 1.00 2.68 H new ATOM 0 HA VAL B 9 12.801 -10.539 6.170 1.00 2.52 H new ATOM 0 HB VAL B 9 12.220 -8.859 3.709 1.00 2.28 H new ATOM 0 HG11 VAL B 9 13.961 -10.205 2.619 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.610 -9.241 3.967 1.00 2.17 H new ATOM 0 HG13 VAL B 9 14.324 -10.984 4.177 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.656 -11.012 2.663 1.00 2.28 H new ATOM 0 HG22 VAL B 9 11.916 -11.831 4.222 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.598 -10.647 4.046 1.00 2.28 H new ATOM 1112 N ALA B 10 13.040 -7.289 5.894 1.00 2.67 N ATOM 1113 CA ALA B 10 13.831 -6.108 6.195 1.00 2.84 C ATOM 1114 C ALA B 10 14.219 -6.058 7.667 1.00 3.09 C ATOM 1115 O ALA B 10 15.382 -5.834 8.005 1.00 3.13 O ATOM 1116 CB ALA B 10 13.040 -4.881 5.798 1.00 2.99 C ATOM 0 H ALA B 10 12.110 -7.084 5.529 1.00 2.67 H new ATOM 0 HA ALA B 10 14.760 -6.143 5.627 1.00 2.84 H new ATOM 0 HB1 ALA B 10 13.622 -3.986 6.018 1.00 2.99 H new ATOM 0 HB2 ALA B 10 12.822 -4.918 4.731 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.106 -4.853 6.359 1.00 2.99 H new ATOM 1122 N GLU B 11 13.253 -6.307 8.529 1.00 3.27 N ATOM 1123 CA GLU B 11 13.489 -6.291 9.967 1.00 3.56 C ATOM 1124 C GLU B 11 14.446 -7.412 10.328 1.00 3.49 C ATOM 1125 O GLU B 11 15.430 -7.211 11.036 1.00 3.61 O ATOM 1126 CB GLU B 11 12.175 -6.457 10.739 1.00 3.79 C ATOM 1127 CG GLU B 11 11.248 -5.255 10.659 1.00 4.20 C ATOM 1128 CD GLU B 11 11.554 -4.203 11.706 1.00 4.71 C ATOM 1129 OE1 GLU B 11 12.008 -4.575 12.809 1.00 4.85 O ATOM 1130 OE2 GLU B 11 11.350 -3.001 11.428 1.00 5.21 O ATOM 0 H GLU B 11 12.293 -6.524 8.262 1.00 3.27 H new ATOM 0 HA GLU B 11 13.924 -5.330 10.242 1.00 3.56 H new ATOM 0 HB2 GLU B 11 11.650 -7.332 10.356 1.00 3.79 H new ATOM 0 HB3 GLU B 11 12.405 -6.655 11.786 1.00 3.79 H new ATOM 0 HG2 GLU B 11 11.326 -4.808 9.668 1.00 4.20 H new ATOM 0 HG3 GLU B 11 10.217 -5.589 10.777 1.00 4.20 H new ATOM 1137 N TYR B 12 14.128 -8.596 9.830 1.00 3.31 N ATOM 1138 CA TYR B 12 14.921 -9.791 10.064 1.00 3.27 C ATOM 1139 C TYR B 12 16.344 -9.631 9.532 1.00 3.07 C ATOM 1140 O TYR B 12 17.285 -10.242 10.051 1.00 3.12 O ATOM 1141 CB TYR B 12 14.235 -10.967 9.383 1.00 3.15 C ATOM 1142 CG TYR B 12 14.827 -12.312 9.696 1.00 3.21 C ATOM 1143 CD1 TYR B 12 14.820 -12.826 10.984 1.00 3.52 C ATOM 1144 CD2 TYR B 12 15.368 -13.079 8.684 1.00 3.01 C ATOM 1145 CE1 TYR B 12 15.341 -14.077 11.249 1.00 3.62 C ATOM 1146 CE2 TYR B 12 15.896 -14.326 8.933 1.00 3.12 C ATOM 1147 CZ TYR B 12 15.879 -14.824 10.223 1.00 3.42 C ATOM 1148 OH TYR B 12 16.385 -16.075 10.490 1.00 3.57 O ATOM 0 H TYR B 12 13.306 -8.755 9.248 1.00 3.31 H new ATOM 0 HA TYR B 12 14.994 -9.964 11.138 1.00 3.27 H new ATOM 0 HB2 TYR B 12 13.184 -10.973 9.672 1.00 3.15 H new ATOM 0 HB3 TYR B 12 14.268 -10.814 8.304 1.00 3.15 H new ATOM 0 HD1 TYR B 12 14.402 -12.241 11.790 1.00 3.52 H new ATOM 0 HD2 TYR B 12 15.377 -12.693 7.675 1.00 3.01 H new ATOM 0 HE1 TYR B 12 15.327 -14.468 12.255 1.00 3.62 H new ATOM 0 HE2 TYR B 12 16.319 -14.909 8.129 1.00 3.12 H new ATOM 0 HH TYR B 12 17.308 -16.131 10.166 1.00 3.57 H new ATOM 1158 N ALA B 13 16.506 -8.802 8.502 1.00 2.88 N ATOM 1159 CA ALA B 13 17.820 -8.580 7.909 1.00 2.72 C ATOM 1160 C ALA B 13 18.546 -7.478 8.674 1.00 2.94 C ATOM 1161 O ALA B 13 19.772 -7.395 8.680 1.00 2.90 O ATOM 1162 CB ALA B 13 17.672 -8.196 6.453 1.00 2.52 C ATOM 0 H ALA B 13 15.749 -8.277 8.065 1.00 2.88 H new ATOM 0 HA ALA B 13 18.403 -9.499 7.969 1.00 2.72 H new ATOM 0 HB1 ALA B 13 18.658 -8.032 6.018 1.00 2.52 H new ATOM 0 HB2 ALA B 13 17.167 -8.998 5.915 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.085 -7.281 6.376 1.00 2.52 H new ATOM 1168 N GLY B 14 17.746 -6.611 9.287 1.00 3.18 N ATOM 1169 CA GLY B 14 18.267 -5.523 10.081 1.00 3.46 C ATOM 1170 C GLY B 14 18.558 -4.321 9.232 1.00 3.50 C ATOM 1171 O GLY B 14 19.490 -3.555 9.494 1.00 3.66 O ATOM 0 H GLY B 14 16.728 -6.649 9.243 1.00 3.18 H new ATOM 0 HA2 GLY B 14 17.548 -5.258 10.856 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.178 -5.843 10.587 1.00 3.46 H new ATOM 1175 N VAL B 15 17.753 -4.182 8.198 1.00 3.38 N ATOM 1176 CA VAL B 15 17.913 -3.127 7.216 1.00 3.45 C ATOM 1177 C VAL B 15 16.571 -2.544 6.786 1.00 3.53 C ATOM 1178 O VAL B 15 15.548 -3.226 6.852 1.00 3.41 O ATOM 1179 CB VAL B 15 18.656 -3.664 5.990 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.101 -3.977 6.320 1.00 3.17 C ATOM 1181 CG2 VAL B 15 17.960 -4.904 5.499 1.00 2.87 C ATOM 0 H VAL B 15 16.964 -4.802 8.014 1.00 3.38 H new ATOM 0 HA VAL B 15 18.492 -2.329 7.681 1.00 3.45 H new ATOM 0 HB VAL B 15 18.649 -2.900 5.212 1.00 3.19 H new ATOM 0 HG11 VAL B 15 20.603 -4.357 5.430 1.00 3.17 H new ATOM 0 HG12 VAL B 15 20.601 -3.070 6.660 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.140 -4.730 7.107 1.00 3.17 H new ATOM 0 HG21 VAL B 15 18.483 -5.293 4.625 1.00 2.87 H new ATOM 0 HG22 VAL B 15 17.959 -5.657 6.287 1.00 2.87 H new ATOM 0 HG23 VAL B 15 16.932 -4.661 5.228 1.00 2.87 H new ATOM 1191 N SER B 16 16.566 -1.270 6.408 1.00 3.79 N ATOM 1192 CA SER B 16 15.341 -0.596 5.955 1.00 3.90 C ATOM 1193 C SER B 16 14.643 -1.419 4.880 1.00 3.60 C ATOM 1194 O SER B 16 15.269 -2.188 4.154 1.00 3.35 O ATOM 1195 CB SER B 16 15.694 0.798 5.418 1.00 4.20 C ATOM 1196 OG SER B 16 16.624 1.459 6.276 1.00 4.38 O ATOM 0 H SER B 16 17.396 -0.677 6.404 1.00 3.79 H new ATOM 0 HA SER B 16 14.658 -0.494 6.798 1.00 3.90 H new ATOM 0 HB2 SER B 16 16.117 0.709 4.417 1.00 4.20 H new ATOM 0 HB3 SER B 16 14.788 1.397 5.329 1.00 4.20 H new ATOM 0 HG SER B 16 16.834 2.344 5.911 1.00 4.38 H new ATOM 1202 N TYR B 17 13.340 -1.273 4.819 1.00 3.62 N ATOM 1203 CA TYR B 17 12.520 -1.974 3.863 1.00 3.38 C ATOM 1204 C TYR B 17 13.108 -1.867 2.477 1.00 3.32 C ATOM 1205 O TYR B 17 13.473 -2.873 1.898 1.00 3.10 O ATOM 1206 CB TYR B 17 11.146 -1.309 3.877 1.00 3.51 C ATOM 1207 CG TYR B 17 10.166 -1.915 2.928 1.00 3.30 C ATOM 1208 CD1 TYR B 17 9.668 -3.200 3.099 1.00 3.03 C ATOM 1209 CD2 TYR B 17 9.749 -1.192 1.843 1.00 3.42 C ATOM 1210 CE1 TYR B 17 8.785 -3.738 2.201 1.00 2.87 C ATOM 1211 CE2 TYR B 17 8.872 -1.713 0.947 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.334 -3.081 1.233 1.00 2.94 C ATOM 1213 OH TYR B 17 7.510 -3.502 0.199 1.00 2.85 O ATOM 0 H TYR B 17 12.815 -0.657 5.440 1.00 3.62 H new ATOM 0 HA TYR B 17 12.458 -3.030 4.125 1.00 3.38 H new ATOM 0 HB2 TYR B 17 10.739 -1.363 4.887 1.00 3.51 H new ATOM 0 HB3 TYR B 17 11.263 -0.252 3.636 1.00 3.51 H new ATOM 0 HD1 TYR B 17 9.981 -3.783 3.952 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.124 -0.190 1.697 1.00 3.42 H new ATOM 0 HE1 TYR B 17 8.467 -4.762 2.331 1.00 2.87 H new ATOM 0 HE2 TYR B 17 8.575 -1.164 0.066 1.00 3.26 H new ATOM 0 HH TYR B 17 7.332 -2.750 -0.404 1.00 2.85 H new ATOM 1223 N GLN B 18 13.273 -0.644 2.000 1.00 3.58 N ATOM 1224 CA GLN B 18 13.816 -0.451 0.663 1.00 3.64 C ATOM 1225 C GLN B 18 15.302 -0.707 0.561 1.00 3.63 C ATOM 1226 O GLN B 18 15.939 -0.183 -0.371 1.00 3.77 O ATOM 1227 CB GLN B 18 13.448 0.881 0.057 1.00 3.96 C ATOM 1228 CG GLN B 18 13.261 1.994 1.050 1.00 4.35 C ATOM 1229 CD GLN B 18 13.996 3.246 0.636 1.00 4.69 C ATOM 1230 OE1 GLN B 18 13.951 4.248 1.327 1.00 5.01 O ATOM 1231 NE2 GLN B 18 14.697 3.202 -0.485 1.00 5.04 N ATOM 0 H GLN B 18 13.045 0.213 2.504 1.00 3.58 H new ATOM 0 HA GLN B 18 13.329 -1.222 0.066 1.00 3.64 H new ATOM 0 HB2 GLN B 18 14.226 1.170 -0.650 1.00 3.96 H new ATOM 0 HB3 GLN B 18 12.527 0.763 -0.513 1.00 3.96 H new ATOM 0 HG2 GLN B 18 12.198 2.214 1.153 1.00 4.35 H new ATOM 0 HG3 GLN B 18 13.616 1.671 2.029 1.00 4.35 H new ATOM 0 HE21 GLN B 18 14.715 2.348 -1.042 1.00 5.04 H new ATOM 0 HE22 GLN B 18 15.220 4.022 -0.792 1.00 5.04 H new ATOM 1240 N THR B 19 15.884 -1.300 1.617 1.00 3.52 N ATOM 1241 CA THR B 19 17.274 -1.721 1.584 1.00 3.47 C ATOM 1242 C THR B 19 17.199 -2.997 0.773 1.00 3.18 C ATOM 1243 O THR B 19 17.688 -3.099 -0.340 1.00 3.24 O ATOM 1244 CB THR B 19 17.831 -2.038 3.011 1.00 3.43 C ATOM 1245 OG1 THR B 19 17.788 -0.888 3.862 1.00 3.78 O ATOM 1246 CG2 THR B 19 19.245 -2.515 2.915 1.00 3.34 C ATOM 0 H THR B 19 15.406 -1.493 2.497 1.00 3.52 H new ATOM 0 HA THR B 19 17.934 -0.954 1.179 1.00 3.47 H new ATOM 0 HB THR B 19 17.199 -2.814 3.442 1.00 3.43 H new ATOM 0 HG1 THR B 19 18.602 -0.853 4.406 1.00 3.78 H new ATOM 0 HG21 THR B 19 19.624 -2.733 3.913 1.00 3.34 H new ATOM 0 HG22 THR B 19 19.284 -3.419 2.307 1.00 3.34 H new ATOM 0 HG23 THR B 19 19.860 -1.741 2.455 1.00 3.34 H new ATOM 1254 N VAL B 20 16.470 -3.939 1.368 1.00 2.93 N ATOM 1255 CA VAL B 20 16.185 -5.219 0.775 1.00 2.66 C ATOM 1256 C VAL B 20 15.120 -5.121 -0.319 1.00 2.69 C ATOM 1257 O VAL B 20 15.107 -5.910 -1.253 1.00 2.62 O ATOM 1258 CB VAL B 20 15.778 -6.263 1.834 1.00 2.44 C ATOM 1259 CG1 VAL B 20 15.784 -5.662 3.222 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.423 -6.854 1.584 1.00 2.33 C ATOM 0 H VAL B 20 16.058 -3.820 2.294 1.00 2.93 H new ATOM 0 HA VAL B 20 17.111 -5.555 0.309 1.00 2.66 H new ATOM 0 HB VAL B 20 16.521 -7.057 1.759 1.00 2.44 H new ATOM 0 HG11 VAL B 20 15.493 -6.421 3.948 1.00 2.57 H new ATOM 0 HG12 VAL B 20 16.785 -5.299 3.457 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.079 -4.832 3.262 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.194 -7.581 2.363 1.00 2.33 H new ATOM 0 HG22 VAL B 20 13.673 -6.063 1.595 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.415 -7.348 0.613 1.00 2.33 H new ATOM 1270 N SER B 21 14.204 -4.173 -0.180 1.00 2.83 N ATOM 1271 CA SER B 21 13.150 -4.005 -1.175 1.00 2.87 C ATOM 1272 C SER B 21 13.776 -3.617 -2.495 1.00 3.09 C ATOM 1273 O SER B 21 13.349 -4.076 -3.550 1.00 3.10 O ATOM 1274 CB SER B 21 12.119 -2.950 -0.769 1.00 3.04 C ATOM 1275 OG SER B 21 10.966 -3.043 -1.590 1.00 3.23 O ATOM 0 H SER B 21 14.167 -3.516 0.600 1.00 2.83 H new ATOM 0 HA SER B 21 12.621 -4.955 -1.260 1.00 2.87 H new ATOM 0 HB2 SER B 21 11.841 -3.087 0.276 1.00 3.04 H new ATOM 0 HB3 SER B 21 12.555 -1.955 -0.855 1.00 3.04 H new ATOM 0 HG SER B 21 10.185 -2.717 -1.096 1.00 3.23 H new ATOM 1281 N ARG B 22 14.818 -2.807 -2.414 1.00 3.32 N ATOM 1282 CA ARG B 22 15.541 -2.379 -3.585 1.00 3.59 C ATOM 1283 C ARG B 22 16.258 -3.590 -4.149 1.00 3.45 C ATOM 1284 O ARG B 22 16.488 -3.701 -5.350 1.00 3.63 O ATOM 1285 CB ARG B 22 16.504 -1.254 -3.189 1.00 3.86 C ATOM 1286 CG ARG B 22 17.887 -1.358 -3.796 1.00 4.07 C ATOM 1287 CD ARG B 22 18.956 -0.885 -2.822 1.00 4.20 C ATOM 1288 NE ARG B 22 18.672 0.447 -2.280 1.00 4.64 N ATOM 1289 CZ ARG B 22 19.576 1.428 -2.198 1.00 4.85 C ATOM 1290 NH1 ARG B 22 20.813 1.242 -2.650 1.00 4.70 N ATOM 1291 NH2 ARG B 22 19.241 2.601 -1.666 1.00 5.40 N ATOM 0 H ARG B 22 15.180 -2.433 -1.537 1.00 3.32 H new ATOM 0 HA ARG B 22 14.880 -1.980 -4.355 1.00 3.59 H new ATOM 0 HB2 ARG B 22 16.065 -0.300 -3.481 1.00 3.86 H new ATOM 0 HB3 ARG B 22 16.599 -1.242 -2.103 1.00 3.86 H new ATOM 0 HG2 ARG B 22 18.084 -2.391 -4.082 1.00 4.07 H new ATOM 0 HG3 ARG B 22 17.932 -0.761 -4.707 1.00 4.07 H new ATOM 0 HD2 ARG B 22 19.036 -1.598 -2.001 1.00 4.20 H new ATOM 0 HD3 ARG B 22 19.922 -0.870 -3.327 1.00 4.20 H new ATOM 0 HE ARG B 22 17.727 0.637 -1.945 1.00 4.64 H new ATOM 0 HH11 ARG B 22 21.076 0.347 -3.062 1.00 4.70 H new ATOM 0 HH12 ARG B 22 21.498 1.995 -2.585 1.00 4.70 H new ATOM 0 HH21 ARG B 22 18.293 2.752 -1.320 1.00 5.40 H new ATOM 0 HH22 ARG B 22 19.932 3.349 -1.604 1.00 5.40 H new ATOM 1305 N VAL B 23 16.573 -4.508 -3.249 1.00 3.17 N ATOM 1306 CA VAL B 23 17.213 -5.751 -3.596 1.00 3.05 C ATOM 1307 C VAL B 23 16.254 -6.567 -4.460 1.00 3.00 C ATOM 1308 O VAL B 23 16.608 -7.027 -5.548 1.00 3.18 O ATOM 1309 CB VAL B 23 17.592 -6.511 -2.304 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.088 -7.914 -2.578 1.00 2.66 C ATOM 1311 CG2 VAL B 23 18.626 -5.719 -1.522 1.00 2.87 C ATOM 0 H VAL B 23 16.387 -4.403 -2.252 1.00 3.17 H new ATOM 0 HA VAL B 23 18.128 -5.571 -4.161 1.00 3.05 H new ATOM 0 HB VAL B 23 16.685 -6.613 -1.708 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.340 -8.401 -1.636 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.308 -8.483 -3.084 1.00 2.66 H new ATOM 0 HG13 VAL B 23 18.974 -7.869 -3.212 1.00 2.66 H new ATOM 0 HG21 VAL B 23 18.888 -6.261 -0.613 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.518 -5.582 -2.133 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.215 -4.745 -1.258 1.00 2.87 H new ATOM 1321 N VAL B 24 15.030 -6.715 -3.965 1.00 2.81 N ATOM 1322 CA VAL B 24 13.970 -7.425 -4.679 1.00 2.77 C ATOM 1323 C VAL B 24 13.518 -6.652 -5.926 1.00 3.04 C ATOM 1324 O VAL B 24 12.996 -7.233 -6.877 1.00 3.12 O ATOM 1325 CB VAL B 24 12.757 -7.689 -3.752 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.635 -8.403 -4.492 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.188 -8.499 -2.535 1.00 2.32 C ATOM 0 H VAL B 24 14.743 -6.347 -3.058 1.00 2.81 H new ATOM 0 HA VAL B 24 14.382 -8.382 -5.000 1.00 2.77 H new ATOM 0 HB VAL B 24 12.375 -6.724 -3.419 1.00 2.53 H new ATOM 0 HG11 VAL B 24 10.800 -8.572 -3.812 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.302 -7.789 -5.329 1.00 2.54 H new ATOM 0 HG13 VAL B 24 11.998 -9.360 -4.866 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.326 -8.677 -1.892 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.601 -9.454 -2.861 1.00 2.32 H new ATOM 0 HG23 VAL B 24 13.946 -7.946 -1.980 1.00 2.32 H new ATOM 1480 N ARG B 35 23.037 -7.710 0.561 1.00 2.50 N ATOM 1481 CA ARG B 35 22.285 -8.658 -0.250 1.00 2.44 C ATOM 1482 C ARG B 35 22.255 -10.020 0.409 1.00 2.25 C ATOM 1483 O ARG B 35 21.244 -10.713 0.380 1.00 2.20 O ATOM 1484 CB ARG B 35 22.897 -8.796 -1.642 1.00 2.67 C ATOM 1485 CG ARG B 35 22.985 -7.493 -2.410 1.00 2.98 C ATOM 1486 CD ARG B 35 23.606 -7.708 -3.779 1.00 3.19 C ATOM 1487 NE ARG B 35 24.743 -8.636 -3.721 1.00 3.34 N ATOM 1488 CZ ARG B 35 25.979 -8.348 -4.139 1.00 3.60 C ATOM 1489 NH1 ARG B 35 26.262 -7.147 -4.639 1.00 3.81 N ATOM 1490 NH2 ARG B 35 26.936 -9.266 -4.046 1.00 3.91 N ATOM 0 HA ARG B 35 21.269 -8.274 -0.341 1.00 2.44 H new ATOM 0 HB2 ARG B 35 23.898 -9.218 -1.547 1.00 2.67 H new ATOM 0 HB3 ARG B 35 22.305 -9.506 -2.219 1.00 2.67 H new ATOM 0 HG2 ARG B 35 21.989 -7.065 -2.522 1.00 2.98 H new ATOM 0 HG3 ARG B 35 23.579 -6.774 -1.846 1.00 2.98 H new ATOM 0 HD2 ARG B 35 22.852 -8.098 -4.463 1.00 3.19 H new ATOM 0 HD3 ARG B 35 23.938 -6.751 -4.182 1.00 3.19 H new ATOM 0 HE ARG B 35 24.577 -9.565 -3.335 1.00 3.34 H new ATOM 0 HH11 ARG B 35 25.532 -6.437 -4.706 1.00 3.81 H new ATOM 0 HH12 ARG B 35 27.209 -6.936 -4.956 1.00 3.81 H new ATOM 0 HH21 ARG B 35 26.725 -10.185 -3.657 1.00 3.91 H new ATOM 0 HH22 ARG B 35 27.881 -9.051 -4.364 1.00 3.91 H new ATOM 1504 N GLU B 36 23.357 -10.368 1.041 1.00 2.21 N ATOM 1505 CA GLU B 36 23.490 -11.654 1.691 1.00 2.13 C ATOM 1506 C GLU B 36 22.537 -11.780 2.875 1.00 2.03 C ATOM 1507 O GLU B 36 21.937 -12.834 3.073 1.00 2.06 O ATOM 1508 CB GLU B 36 24.936 -11.883 2.135 1.00 2.14 C ATOM 1509 CG GLU B 36 25.965 -11.579 1.051 1.00 2.40 C ATOM 1510 CD GLU B 36 26.039 -12.648 -0.032 1.00 2.61 C ATOM 1511 OE1 GLU B 36 25.758 -13.831 0.275 1.00 2.82 O ATOM 1512 OE2 GLU B 36 26.357 -12.312 -1.193 1.00 2.94 O ATOM 0 H GLU B 36 24.181 -9.771 1.118 1.00 2.21 H new ATOM 0 HA GLU B 36 23.222 -12.424 0.967 1.00 2.13 H new ATOM 0 HB2 GLU B 36 25.143 -11.260 3.005 1.00 2.14 H new ATOM 0 HB3 GLU B 36 25.050 -12.920 2.451 1.00 2.14 H new ATOM 0 HG2 GLU B 36 25.723 -10.621 0.590 1.00 2.40 H new ATOM 0 HG3 GLU B 36 26.947 -11.472 1.512 1.00 2.40 H new ATOM 1519 N LYS B 37 22.371 -10.713 3.654 1.00 2.03 N ATOM 1520 CA LYS B 37 21.477 -10.788 4.801 1.00 2.06 C ATOM 1521 C LYS B 37 20.018 -10.582 4.403 1.00 2.07 C ATOM 1522 O LYS B 37 19.138 -11.203 4.991 1.00 2.14 O ATOM 1523 CB LYS B 37 21.894 -9.865 5.953 1.00 2.19 C ATOM 1524 CG LYS B 37 22.134 -8.411 5.599 1.00 2.53 C ATOM 1525 CD LYS B 37 22.929 -7.743 6.709 1.00 2.52 C ATOM 1526 CE LYS B 37 22.818 -6.231 6.671 1.00 2.77 C ATOM 1527 NZ LYS B 37 22.774 -5.652 8.044 1.00 3.10 N ATOM 0 H LYS B 37 22.830 -9.812 3.517 1.00 2.03 H new ATOM 0 HA LYS B 37 21.567 -11.804 5.184 1.00 2.06 H new ATOM 0 HB2 LYS B 37 21.121 -9.907 6.721 1.00 2.19 H new ATOM 0 HB3 LYS B 37 22.806 -10.264 6.397 1.00 2.19 H new ATOM 0 HG2 LYS B 37 22.676 -8.340 4.656 1.00 2.53 H new ATOM 0 HG3 LYS B 37 21.183 -7.898 5.459 1.00 2.53 H new ATOM 0 HD2 LYS B 37 22.576 -8.106 7.674 1.00 2.52 H new ATOM 0 HD3 LYS B 37 23.977 -8.030 6.625 1.00 2.52 H new ATOM 0 HE2 LYS B 37 23.667 -5.816 6.127 1.00 2.77 H new ATOM 0 HE3 LYS B 37 21.919 -5.945 6.125 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 22.698 -4.617 7.982 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 21.950 -6.030 8.554 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 23.643 -5.905 8.556 1.00 3.10 H new ATOM 1541 N VAL B 38 19.739 -9.713 3.428 1.00 2.07 N ATOM 1542 CA VAL B 38 18.356 -9.521 2.993 1.00 2.08 C ATOM 1543 C VAL B 38 17.848 -10.816 2.360 1.00 2.04 C ATOM 1544 O VAL B 38 16.750 -11.277 2.671 1.00 2.07 O ATOM 1545 CB VAL B 38 18.208 -8.343 2.015 1.00 2.17 C ATOM 1546 CG1 VAL B 38 18.924 -7.118 2.554 1.00 2.33 C ATOM 1547 CG2 VAL B 38 18.711 -8.695 0.636 1.00 2.21 C ATOM 0 H VAL B 38 20.431 -9.146 2.938 1.00 2.07 H new ATOM 0 HA VAL B 38 17.755 -9.274 3.868 1.00 2.08 H new ATOM 0 HB VAL B 38 17.146 -8.117 1.924 1.00 2.17 H new ATOM 0 HG11 VAL B 38 18.811 -6.292 1.852 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.493 -6.838 3.515 1.00 2.33 H new ATOM 0 HG13 VAL B 38 19.983 -7.343 2.683 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.589 -7.837 -0.026 1.00 2.21 H new ATOM 0 HG22 VAL B 38 19.766 -8.964 0.691 1.00 2.21 H new ATOM 0 HG23 VAL B 38 18.141 -9.538 0.245 1.00 2.21 H new ATOM 1557 N GLU B 39 18.659 -11.397 1.474 1.00 2.06 N ATOM 1558 CA GLU B 39 18.318 -12.656 0.836 1.00 2.17 C ATOM 1559 C GLU B 39 18.229 -13.737 1.892 1.00 2.25 C ATOM 1560 O GLU B 39 17.381 -14.618 1.806 1.00 2.39 O ATOM 1561 CB GLU B 39 19.313 -13.032 -0.264 1.00 2.31 C ATOM 1562 CG GLU B 39 19.004 -12.345 -1.584 1.00 2.51 C ATOM 1563 CD GLU B 39 19.504 -13.112 -2.795 1.00 2.75 C ATOM 1564 OE1 GLU B 39 18.870 -14.122 -3.172 1.00 2.96 O ATOM 1565 OE2 GLU B 39 20.556 -12.730 -3.352 1.00 3.00 O ATOM 0 H GLU B 39 19.557 -11.009 1.186 1.00 2.06 H new ATOM 0 HA GLU B 39 17.350 -12.547 0.346 1.00 2.17 H new ATOM 0 HB2 GLU B 39 20.321 -12.765 0.054 1.00 2.31 H new ATOM 0 HB3 GLU B 39 19.300 -14.112 -0.408 1.00 2.31 H new ATOM 0 HG2 GLU B 39 17.926 -12.208 -1.670 1.00 2.51 H new ATOM 0 HG3 GLU B 39 19.453 -11.352 -1.582 1.00 2.51 H new ATOM 1572 N ALA B 40 19.110 -13.673 2.892 1.00 2.22 N ATOM 1573 CA ALA B 40 19.053 -14.629 3.983 1.00 2.38 C ATOM 1574 C ALA B 40 17.710 -14.492 4.656 1.00 2.45 C ATOM 1575 O ALA B 40 16.945 -15.439 4.719 1.00 2.65 O ATOM 1576 CB ALA B 40 20.147 -14.403 5.012 1.00 2.37 C ATOM 0 H ALA B 40 19.856 -12.981 2.964 1.00 2.22 H new ATOM 0 HA ALA B 40 19.198 -15.627 3.569 1.00 2.38 H new ATOM 0 HB1 ALA B 40 20.059 -15.145 5.806 1.00 2.37 H new ATOM 0 HB2 ALA B 40 21.122 -14.498 4.534 1.00 2.37 H new ATOM 0 HB3 ALA B 40 20.047 -13.404 5.436 1.00 2.37 H new ATOM 1582 N ALA B 41 17.413 -13.274 5.098 1.00 2.34 N ATOM 1583 CA ALA B 41 16.170 -12.981 5.774 1.00 2.45 C ATOM 1584 C ALA B 41 14.950 -13.487 5.015 1.00 2.47 C ATOM 1585 O ALA B 41 14.121 -14.192 5.578 1.00 2.68 O ATOM 1586 CB ALA B 41 16.064 -11.491 5.972 1.00 2.39 C ATOM 0 H ALA B 41 18.031 -12.469 4.994 1.00 2.34 H new ATOM 0 HA ALA B 41 16.183 -13.502 6.732 1.00 2.45 H new ATOM 0 HB1 ALA B 41 15.129 -11.257 6.482 1.00 2.39 H new ATOM 0 HB2 ALA B 41 16.903 -11.144 6.575 1.00 2.39 H new ATOM 0 HB3 ALA B 41 16.083 -10.993 5.003 1.00 2.39 H new ATOM 1592 N MET B 42 14.851 -13.153 3.737 1.00 2.31 N ATOM 1593 CA MET B 42 13.717 -13.597 2.942 1.00 2.35 C ATOM 1594 C MET B 42 13.725 -15.116 2.813 1.00 2.59 C ATOM 1595 O MET B 42 12.677 -15.740 2.762 1.00 2.74 O ATOM 1596 CB MET B 42 13.679 -12.935 1.561 1.00 2.21 C ATOM 1597 CG MET B 42 14.945 -13.092 0.756 1.00 2.23 C ATOM 1598 SD MET B 42 14.956 -12.044 -0.703 1.00 2.21 S ATOM 1599 CE MET B 42 14.844 -10.452 0.102 1.00 2.06 C ATOM 0 H MET B 42 15.532 -12.584 3.234 1.00 2.31 H new ATOM 0 HA MET B 42 12.812 -13.289 3.465 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.848 -13.355 0.994 1.00 2.21 H new ATOM 0 HB3 MET B 42 13.473 -11.872 1.687 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.804 -12.850 1.382 1.00 2.23 H new ATOM 0 HG3 MET B 42 15.055 -14.134 0.454 1.00 2.23 H new ATOM 0 HE1 MET B 42 15.204 -9.676 -0.574 1.00 2.06 H new ATOM 0 HE2 MET B 42 13.806 -10.250 0.366 1.00 2.06 H new ATOM 0 HE3 MET B 42 15.454 -10.457 1.005 1.00 2.06 H new ATOM 1609 N ALA B 43 14.919 -15.700 2.782 1.00 2.65 N ATOM 1610 CA ALA B 43 15.056 -17.147 2.626 1.00 2.94 C ATOM 1611 C ALA B 43 14.618 -17.877 3.884 1.00 3.17 C ATOM 1612 O ALA B 43 13.879 -18.861 3.820 1.00 3.43 O ATOM 1613 CB ALA B 43 16.488 -17.522 2.273 1.00 2.97 C ATOM 0 H ALA B 43 15.803 -15.197 2.862 1.00 2.65 H new ATOM 0 HA ALA B 43 14.405 -17.453 1.807 1.00 2.94 H new ATOM 0 HB1 ALA B 43 16.564 -18.604 2.162 1.00 2.97 H new ATOM 0 HB2 ALA B 43 16.770 -17.041 1.337 1.00 2.97 H new ATOM 0 HB3 ALA B 43 17.157 -17.191 3.067 1.00 2.97 H new ATOM 1619 N GLU B 44 15.075 -17.384 5.027 1.00 3.13 N ATOM 1620 CA GLU B 44 14.747 -17.987 6.312 1.00 3.41 C ATOM 1621 C GLU B 44 13.267 -17.835 6.598 1.00 3.51 C ATOM 1622 O GLU B 44 12.614 -18.758 7.088 1.00 3.81 O ATOM 1623 CB GLU B 44 15.548 -17.322 7.422 1.00 3.38 C ATOM 1624 CG GLU B 44 16.981 -17.024 7.040 1.00 3.23 C ATOM 1625 CD GLU B 44 17.989 -17.460 8.086 1.00 3.42 C ATOM 1626 OE1 GLU B 44 18.399 -18.640 8.071 1.00 3.67 O ATOM 1627 OE2 GLU B 44 18.377 -16.620 8.924 1.00 3.57 O ATOM 0 H GLU B 44 15.677 -16.563 5.090 1.00 3.13 H new ATOM 0 HA GLU B 44 14.998 -19.047 6.272 1.00 3.41 H new ATOM 0 HB2 GLU B 44 15.056 -16.392 7.707 1.00 3.38 H new ATOM 0 HB3 GLU B 44 15.542 -17.968 8.300 1.00 3.38 H new ATOM 0 HG2 GLU B 44 17.209 -17.522 6.098 1.00 3.23 H new ATOM 0 HG3 GLU B 44 17.088 -15.953 6.868 1.00 3.23 H new ATOM 1634 N LEU B 45 12.743 -16.657 6.292 1.00 3.28 N ATOM 1635 CA LEU B 45 11.328 -16.379 6.502 1.00 3.36 C ATOM 1636 C LEU B 45 10.493 -16.954 5.361 1.00 3.35 C ATOM 1637 O LEU B 45 9.273 -16.797 5.343 1.00 3.40 O ATOM 1638 CB LEU B 45 11.073 -14.872 6.605 1.00 3.17 C ATOM 1639 CG LEU B 45 12.009 -14.097 7.535 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.425 -12.730 7.860 1.00 3.11 C ATOM 1641 CD2 LEU B 45 12.299 -14.890 8.802 1.00 3.47 C ATOM 0 H LEU B 45 13.274 -15.880 5.899 1.00 3.28 H new ATOM 0 HA LEU B 45 11.035 -16.852 7.439 1.00 3.36 H new ATOM 0 HB2 LEU B 45 11.147 -14.442 5.606 1.00 3.17 H new ATOM 0 HB3 LEU B 45 10.048 -14.719 6.943 1.00 3.17 H new ATOM 0 HG LEU B 45 12.957 -13.945 7.019 1.00 3.15 H new ATOM 0 HD11 LEU B 45 12.104 -12.193 8.522 1.00 3.11 H new ATOM 0 HD12 LEU B 45 11.292 -12.163 6.939 1.00 3.11 H new ATOM 0 HD13 LEU B 45 10.460 -12.854 8.352 1.00 3.11 H new ATOM 0 HD21 LEU B 45 12.966 -14.317 9.445 1.00 3.47 H new ATOM 0 HD22 LEU B 45 11.366 -15.086 9.330 1.00 3.47 H new ATOM 0 HD23 LEU B 45 12.773 -15.836 8.539 1.00 3.47 H new