USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=20 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 -33:sc= 1.21 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.318 F(o=-1.4!,f=-0.32) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.494 USER MOD Single : A 21 SER OG : rot 75:sc= 0.482 USER MOD Single : A 34 THR OG1 : rot 38:sc= 0.0935 USER MOD Single : A 37 LYS NZ :NH3+ -179:sc= 1.26 (180deg=1.14) USER MOD Single : A 42 MET CE :methyl 143:sc= -2.45 (180deg=-5.68!) USER MOD Single : A 46 ASN : amide:sc= -0.0184 X(o=-0.018,f=0) USER MOD Single : B 5 THR OG1 : rot 17:sc= 1.88 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= 0.0553 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 18 GLN : amide:sc= -0.499 K(o=-0.5,f=-9.2!) USER MOD Single : B 19 THR OG1 : rot -170:sc= -0.979 USER MOD Single : B 21 SER OG : rot 47:sc= -0.0684 USER MOD Single : B 37 LYS NZ :NH3+ 150:sc= 0.171 (180deg=0.017) USER MOD Single : B 42 MET CE :methyl 156:sc= -1.87 (180deg=-4.08!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -7.143 0.762 -11.129 1.00 3.14 N ATOM 73 CA THR A 5 -7.012 0.841 -9.687 1.00 3.01 C ATOM 74 C THR A 5 -8.377 0.571 -9.115 1.00 2.85 C ATOM 75 O THR A 5 -9.369 0.652 -9.840 1.00 2.89 O ATOM 76 CB THR A 5 -6.516 2.216 -9.199 1.00 3.29 C ATOM 77 OG1 THR A 5 -7.356 3.262 -9.705 1.00 3.55 O ATOM 78 CG2 THR A 5 -5.078 2.456 -9.618 1.00 3.52 C ATOM 0 HA THR A 5 -6.267 0.116 -9.359 1.00 3.01 H new ATOM 0 HB THR A 5 -6.562 2.221 -8.110 1.00 3.29 H new ATOM 0 HG1 THR A 5 -7.691 3.012 -10.591 1.00 3.55 H new ATOM 0 HG21 THR A 5 -4.753 3.433 -9.261 1.00 3.52 H new ATOM 0 HG22 THR A 5 -4.440 1.683 -9.190 1.00 3.52 H new ATOM 0 HG23 THR A 5 -5.006 2.425 -10.705 1.00 3.52 H new ATOM 86 N LEU A 6 -8.466 0.230 -7.847 1.00 2.72 N ATOM 87 CA LEU A 6 -9.780 -0.029 -7.281 1.00 2.62 C ATOM 88 C LEU A 6 -10.679 1.206 -7.396 1.00 2.85 C ATOM 89 O LEU A 6 -11.903 1.100 -7.411 1.00 2.79 O ATOM 90 CB LEU A 6 -9.667 -0.516 -5.853 1.00 2.55 C ATOM 91 CG LEU A 6 -10.086 -1.963 -5.662 1.00 2.31 C ATOM 92 CD1 LEU A 6 -10.179 -2.301 -4.184 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.411 -2.229 -6.363 1.00 2.25 C ATOM 0 H LEU A 6 -7.679 0.127 -7.206 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.251 -0.825 -7.857 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -8.636 -0.400 -5.520 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -10.282 0.118 -5.214 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.328 -2.606 -6.109 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -10.481 -3.342 -4.067 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -9.207 -2.150 -3.714 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -10.916 -1.654 -3.709 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -11.697 -3.270 -6.217 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.180 -1.579 -5.946 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.305 -2.028 -7.429 1.00 2.25 H new ATOM 105 N TYR A 7 -10.044 2.366 -7.504 1.00 3.13 N ATOM 106 CA TYR A 7 -10.746 3.647 -7.657 1.00 3.41 C ATOM 107 C TYR A 7 -11.510 3.688 -8.978 1.00 3.42 C ATOM 108 O TYR A 7 -12.627 4.193 -9.065 1.00 3.50 O ATOM 109 CB TYR A 7 -9.747 4.806 -7.662 1.00 3.74 C ATOM 110 CG TYR A 7 -9.294 5.278 -6.306 1.00 3.86 C ATOM 111 CD1 TYR A 7 -10.210 5.797 -5.401 1.00 3.98 C ATOM 112 CD2 TYR A 7 -7.966 5.170 -5.910 1.00 3.89 C ATOM 113 CE1 TYR A 7 -9.816 6.204 -4.144 1.00 4.16 C ATOM 114 CE2 TYR A 7 -7.566 5.568 -4.650 1.00 4.04 C ATOM 115 CZ TYR A 7 -8.423 6.208 -3.838 1.00 4.20 C ATOM 116 OH TYR A 7 -8.103 6.478 -2.512 1.00 4.39 O ATOM 0 H TYR A 7 -9.028 2.452 -7.489 1.00 3.13 H new ATOM 0 HA TYR A 7 -11.437 3.743 -6.819 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -8.870 4.504 -8.234 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -10.196 5.648 -8.189 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -11.248 5.883 -5.686 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -7.236 4.769 -6.598 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -10.545 6.512 -3.409 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -6.559 5.364 -4.316 1.00 4.04 H new ATOM 0 HH TYR A 7 -7.130 6.458 -2.400 1.00 4.39 H new ATOM 126 N ASP A 8 -10.872 3.128 -9.990 1.00 3.37 N ATOM 127 CA ASP A 8 -11.380 3.091 -11.354 1.00 3.45 C ATOM 128 C ASP A 8 -12.632 2.247 -11.433 1.00 3.21 C ATOM 129 O ASP A 8 -13.616 2.633 -12.063 1.00 3.31 O ATOM 130 CB ASP A 8 -10.284 2.553 -12.283 1.00 3.49 C ATOM 131 CG ASP A 8 -9.180 3.560 -12.527 1.00 3.79 C ATOM 132 OD1 ASP A 8 -9.492 4.666 -13.022 1.00 4.13 O ATOM 133 OD2 ASP A 8 -8.003 3.249 -12.237 1.00 3.72 O ATOM 0 H ASP A 8 -9.964 2.675 -9.886 1.00 3.37 H new ATOM 0 HA ASP A 8 -11.648 4.098 -11.672 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -9.857 1.649 -11.849 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -10.729 2.269 -13.237 1.00 3.49 H new ATOM 138 N VAL A 9 -12.597 1.098 -10.775 1.00 2.91 N ATOM 139 CA VAL A 9 -13.732 0.206 -10.764 1.00 2.70 C ATOM 140 C VAL A 9 -14.854 0.850 -9.984 1.00 2.72 C ATOM 141 O VAL A 9 -16.014 0.794 -10.364 1.00 2.70 O ATOM 142 CB VAL A 9 -13.367 -1.140 -10.124 1.00 2.43 C ATOM 143 CG1 VAL A 9 -14.585 -2.025 -10.005 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.287 -1.838 -10.920 1.00 2.45 C ATOM 0 H VAL A 9 -11.792 0.767 -10.243 1.00 2.91 H new ATOM 0 HA VAL A 9 -14.044 0.021 -11.792 1.00 2.70 H new ATOM 0 HB VAL A 9 -12.985 -0.943 -9.123 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.302 -2.974 -9.549 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.333 -1.532 -9.384 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -15.000 -2.209 -10.996 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -12.044 -2.790 -10.448 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -12.641 -2.017 -11.935 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.396 -1.211 -10.952 1.00 2.45 H new ATOM 154 N ALA A 10 -14.465 1.477 -8.895 1.00 2.80 N ATOM 155 CA ALA A 10 -15.398 2.157 -8.009 1.00 2.91 C ATOM 156 C ALA A 10 -16.179 3.230 -8.747 1.00 3.14 C ATOM 157 O ALA A 10 -17.409 3.290 -8.667 1.00 3.12 O ATOM 158 CB ALA A 10 -14.622 2.750 -6.851 1.00 3.09 C ATOM 0 H ALA A 10 -13.492 1.532 -8.594 1.00 2.80 H new ATOM 0 HA ALA A 10 -16.126 1.438 -7.633 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -15.309 3.263 -6.178 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -14.111 1.954 -6.310 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -13.888 3.460 -7.231 1.00 3.09 H new ATOM 164 N GLU A 11 -15.468 4.040 -9.509 1.00 3.37 N ATOM 165 CA GLU A 11 -16.092 5.119 -10.259 1.00 3.64 C ATOM 166 C GLU A 11 -16.990 4.540 -11.332 1.00 3.52 C ATOM 167 O GLU A 11 -18.154 4.915 -11.463 1.00 3.57 O ATOM 168 CB GLU A 11 -15.041 6.032 -10.896 1.00 3.95 C ATOM 169 CG GLU A 11 -14.857 7.358 -10.175 1.00 4.31 C ATOM 170 CD GLU A 11 -14.767 8.533 -11.130 1.00 4.89 C ATOM 171 OE1 GLU A 11 -13.836 8.559 -11.964 1.00 5.24 O ATOM 172 OE2 GLU A 11 -15.627 9.438 -11.055 1.00 5.23 O ATOM 0 H GLU A 11 -14.457 3.973 -9.626 1.00 3.37 H new ATOM 0 HA GLU A 11 -16.685 5.718 -9.568 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -14.086 5.508 -10.921 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -15.324 6.228 -11.930 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -15.691 7.514 -9.490 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -13.951 7.316 -9.570 1.00 4.31 H new ATOM 179 N TYR A 12 -16.427 3.616 -12.092 1.00 3.40 N ATOM 180 CA TYR A 12 -17.139 2.956 -13.168 1.00 3.35 C ATOM 181 C TYR A 12 -18.360 2.188 -12.650 1.00 3.08 C ATOM 182 O TYR A 12 -19.340 2.015 -13.375 1.00 3.11 O ATOM 183 CB TYR A 12 -16.190 2.003 -13.883 1.00 3.31 C ATOM 184 CG TYR A 12 -16.776 1.366 -15.113 1.00 3.39 C ATOM 185 CD1 TYR A 12 -17.135 2.149 -16.189 1.00 3.70 C ATOM 186 CD2 TYR A 12 -16.976 -0.004 -15.199 1.00 3.19 C ATOM 187 CE1 TYR A 12 -17.676 1.603 -17.322 1.00 3.82 C ATOM 188 CE2 TYR A 12 -17.521 -0.570 -16.336 1.00 3.34 C ATOM 189 CZ TYR A 12 -17.847 0.144 -17.360 1.00 3.64 C ATOM 190 OH TYR A 12 -18.417 -0.319 -18.531 1.00 3.82 O ATOM 0 H TYR A 12 -15.463 3.304 -11.979 1.00 3.40 H new ATOM 0 HA TYR A 12 -17.499 3.717 -13.860 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -15.288 2.547 -14.163 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -15.888 1.219 -13.189 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -16.986 3.217 -16.137 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -16.702 -0.636 -14.367 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -17.967 2.222 -18.158 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -17.678 -1.638 -16.368 1.00 3.34 H new ATOM 0 HH TYR A 12 -18.176 0.278 -19.270 1.00 3.82 H new ATOM 200 N ALA A 13 -18.307 1.740 -11.400 1.00 2.87 N ATOM 201 CA ALA A 13 -19.420 0.992 -10.827 1.00 2.66 C ATOM 202 C ALA A 13 -20.467 1.958 -10.305 1.00 2.78 C ATOM 203 O ALA A 13 -21.656 1.647 -10.230 1.00 2.70 O ATOM 204 CB ALA A 13 -18.942 0.113 -9.698 1.00 2.47 C ATOM 0 H ALA A 13 -17.516 1.879 -10.771 1.00 2.87 H new ATOM 0 HA ALA A 13 -19.853 0.362 -11.604 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -19.786 -0.437 -9.283 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -18.200 -0.591 -10.074 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -18.494 0.731 -8.920 1.00 2.47 H new ATOM 210 N GLY A 14 -19.997 3.137 -9.933 1.00 3.02 N ATOM 211 CA GLY A 14 -20.868 4.168 -9.431 1.00 3.22 C ATOM 212 C GLY A 14 -21.033 4.052 -7.947 1.00 3.21 C ATOM 213 O GLY A 14 -22.092 4.346 -7.388 1.00 3.28 O ATOM 0 H GLY A 14 -19.012 3.397 -9.972 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -20.460 5.148 -9.680 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -21.841 4.095 -9.916 1.00 3.22 H new ATOM 217 N VAL A 15 -19.964 3.613 -7.317 1.00 3.16 N ATOM 218 CA VAL A 15 -19.932 3.399 -5.886 1.00 3.22 C ATOM 219 C VAL A 15 -18.624 3.896 -5.322 1.00 3.39 C ATOM 220 O VAL A 15 -17.605 3.855 -6.003 1.00 3.33 O ATOM 221 CB VAL A 15 -20.085 1.915 -5.551 1.00 2.96 C ATOM 222 CG1 VAL A 15 -21.510 1.466 -5.749 1.00 2.89 C ATOM 223 CG2 VAL A 15 -19.160 1.114 -6.423 1.00 2.72 C ATOM 0 H VAL A 15 -19.086 3.393 -7.787 1.00 3.16 H new ATOM 0 HA VAL A 15 -20.763 3.949 -5.444 1.00 3.22 H new ATOM 0 HB VAL A 15 -19.826 1.758 -4.504 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -21.595 0.407 -5.505 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -22.167 2.043 -5.098 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -21.800 1.623 -6.788 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.265 0.055 -6.188 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -19.412 1.280 -7.470 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -18.131 1.425 -6.244 1.00 2.72 H new ATOM 233 N SER A 16 -18.651 4.407 -4.110 1.00 3.63 N ATOM 234 CA SER A 16 -17.434 4.902 -3.504 1.00 3.82 C ATOM 235 C SER A 16 -16.379 3.811 -3.479 1.00 3.58 C ATOM 236 O SER A 16 -16.684 2.619 -3.412 1.00 3.34 O ATOM 237 CB SER A 16 -17.682 5.439 -2.103 1.00 4.13 C ATOM 238 OG SER A 16 -18.637 6.486 -2.131 1.00 4.34 O ATOM 0 H SER A 16 -19.488 4.490 -3.533 1.00 3.63 H new ATOM 0 HA SER A 16 -17.072 5.731 -4.112 1.00 3.82 H new ATOM 0 HB2 SER A 16 -18.035 4.635 -1.457 1.00 4.13 H new ATOM 0 HB3 SER A 16 -16.747 5.804 -1.677 1.00 4.13 H new ATOM 0 HG SER A 16 -18.785 6.818 -1.221 1.00 4.34 H new ATOM 244 N TYR A 17 -15.150 4.243 -3.540 1.00 3.68 N ATOM 245 CA TYR A 17 -13.996 3.361 -3.544 1.00 3.49 C ATOM 246 C TYR A 17 -14.028 2.363 -2.400 1.00 3.42 C ATOM 247 O TYR A 17 -13.918 1.155 -2.602 1.00 3.16 O ATOM 248 CB TYR A 17 -12.759 4.222 -3.401 1.00 3.71 C ATOM 249 CG TYR A 17 -11.528 3.415 -3.182 1.00 3.56 C ATOM 250 CD1 TYR A 17 -10.965 2.727 -4.230 1.00 3.31 C ATOM 251 CD2 TYR A 17 -10.933 3.331 -1.930 1.00 3.69 C ATOM 252 CE1 TYR A 17 -9.845 1.979 -4.058 1.00 3.18 C ATOM 253 CE2 TYR A 17 -9.800 2.576 -1.745 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.257 1.901 -2.816 1.00 3.28 C ATOM 255 OH TYR A 17 -8.132 1.146 -2.644 1.00 3.16 O ATOM 0 H TYR A 17 -14.909 5.233 -3.589 1.00 3.68 H new ATOM 0 HA TYR A 17 -13.998 2.793 -4.475 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -12.637 4.830 -4.298 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -12.893 4.910 -2.566 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -11.421 2.782 -5.207 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.364 3.863 -1.095 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -9.416 1.446 -4.894 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.340 2.512 -0.770 1.00 3.55 H new ATOM 0 HH TYR A 17 -7.843 1.198 -1.709 1.00 3.16 H new ATOM 265 N GLN A 18 -14.242 2.893 -1.212 1.00 3.70 N ATOM 266 CA GLN A 18 -14.241 2.102 0.014 1.00 3.76 C ATOM 267 C GLN A 18 -15.379 1.083 0.023 1.00 3.60 C ATOM 268 O GLN A 18 -15.329 0.088 0.752 1.00 3.59 O ATOM 269 CB GLN A 18 -14.296 3.021 1.239 1.00 4.16 C ATOM 270 CG GLN A 18 -13.978 4.484 0.932 1.00 4.57 C ATOM 271 CD GLN A 18 -13.067 5.123 1.956 1.00 5.01 C ATOM 272 OE1 GLN A 18 -12.121 4.355 2.474 1.00 5.50 O flip ATOM 273 NE2 GLN A 18 -13.197 6.303 2.264 1.00 5.22 N flip ATOM 0 H GLN A 18 -14.422 3.886 -1.064 1.00 3.70 H new ATOM 0 HA GLN A 18 -13.310 1.536 0.056 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -15.290 2.961 1.681 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -13.592 2.656 1.987 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -13.511 4.549 -0.051 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -14.909 5.049 0.881 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -13.939 6.861 1.842 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -12.563 6.726 2.942 1.00 5.22 H new ATOM 282 N THR A 19 -16.393 1.333 -0.798 1.00 3.52 N ATOM 283 CA THR A 19 -17.529 0.435 -0.930 1.00 3.39 C ATOM 284 C THR A 19 -17.102 -0.864 -1.618 1.00 3.07 C ATOM 285 O THR A 19 -17.172 -1.944 -1.029 1.00 3.08 O ATOM 286 CB THR A 19 -18.651 1.104 -1.760 1.00 3.36 C ATOM 287 OG1 THR A 19 -18.845 2.450 -1.311 1.00 3.65 O ATOM 288 CG2 THR A 19 -19.959 0.345 -1.651 1.00 3.31 C ATOM 0 H THR A 19 -16.449 2.163 -1.389 1.00 3.52 H new ATOM 0 HA THR A 19 -17.903 0.210 0.069 1.00 3.39 H new ATOM 0 HB THR A 19 -18.341 1.096 -2.805 1.00 3.36 H new ATOM 0 HG1 THR A 19 -19.555 2.872 -1.839 1.00 3.65 H new ATOM 0 HG21 THR A 19 -20.721 0.846 -2.248 1.00 3.31 H new ATOM 0 HG22 THR A 19 -19.821 -0.672 -2.018 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.276 0.314 -0.609 1.00 3.31 H new ATOM 296 N VAL A 20 -16.621 -0.741 -2.853 1.00 2.85 N ATOM 297 CA VAL A 20 -16.203 -1.897 -3.634 1.00 2.58 C ATOM 298 C VAL A 20 -14.952 -2.557 -3.064 1.00 2.57 C ATOM 299 O VAL A 20 -14.754 -3.761 -3.233 1.00 2.46 O ATOM 300 CB VAL A 20 -16.045 -1.554 -5.139 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.408 -0.109 -5.409 1.00 2.61 C ATOM 302 CG2 VAL A 20 -14.661 -1.829 -5.691 1.00 2.31 C ATOM 0 H VAL A 20 -16.512 0.152 -3.334 1.00 2.85 H new ATOM 0 HA VAL A 20 -17.005 -2.632 -3.558 1.00 2.58 H new ATOM 0 HB VAL A 20 -16.736 -2.221 -5.655 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.288 0.104 -6.471 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -17.444 0.066 -5.118 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -15.754 0.544 -4.832 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -14.631 -1.564 -6.748 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -13.927 -1.234 -5.147 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.427 -2.887 -5.576 1.00 2.31 H new ATOM 312 N SER A 21 -14.108 -1.779 -2.405 1.00 2.73 N ATOM 313 CA SER A 21 -12.908 -2.328 -1.783 1.00 2.74 C ATOM 314 C SER A 21 -13.285 -3.457 -0.821 1.00 2.85 C ATOM 315 O SER A 21 -12.676 -4.527 -0.829 1.00 2.78 O ATOM 316 CB SER A 21 -12.128 -1.239 -1.035 1.00 2.97 C ATOM 317 OG SER A 21 -11.586 -0.289 -1.934 1.00 3.19 O ATOM 0 H SER A 21 -14.228 -0.773 -2.286 1.00 2.73 H new ATOM 0 HA SER A 21 -12.268 -2.726 -2.571 1.00 2.74 H new ATOM 0 HB2 SER A 21 -12.787 -0.738 -0.326 1.00 2.97 H new ATOM 0 HB3 SER A 21 -11.325 -1.695 -0.456 1.00 2.97 H new ATOM 0 HG SER A 21 -12.300 0.298 -2.259 1.00 3.19 H new ATOM 323 N ARG A 22 -14.315 -3.214 -0.017 1.00 3.06 N ATOM 324 CA ARG A 22 -14.798 -4.203 0.940 1.00 3.25 C ATOM 325 C ARG A 22 -15.468 -5.341 0.196 1.00 3.12 C ATOM 326 O ARG A 22 -15.468 -6.482 0.644 1.00 3.25 O ATOM 327 CB ARG A 22 -15.771 -3.538 1.933 1.00 3.54 C ATOM 328 CG ARG A 22 -17.130 -4.221 2.039 1.00 3.73 C ATOM 329 CD ARG A 22 -18.160 -3.327 2.712 1.00 3.83 C ATOM 330 NE ARG A 22 -18.084 -3.397 4.172 1.00 3.92 N ATOM 331 CZ ARG A 22 -19.088 -3.063 4.986 1.00 4.17 C ATOM 332 NH1 ARG A 22 -20.241 -2.631 4.482 1.00 4.31 N ATOM 333 NH2 ARG A 22 -18.937 -3.162 6.303 1.00 4.44 N ATOM 0 H ARG A 22 -14.834 -2.336 -0.010 1.00 3.06 H new ATOM 0 HA ARG A 22 -13.960 -4.608 1.507 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -15.309 -3.522 2.920 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -15.922 -2.501 1.635 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -17.479 -4.492 1.043 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -17.028 -5.148 2.604 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -18.009 -2.296 2.391 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -19.159 -3.619 2.388 1.00 3.83 H new ATOM 0 HE ARG A 22 -17.213 -3.720 4.592 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -20.359 -2.554 3.472 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -21.007 -2.376 5.106 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -18.054 -3.493 6.692 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -19.704 -2.907 6.925 1.00 4.44 H new ATOM 347 N VAL A 23 -16.015 -5.013 -0.961 1.00 2.91 N ATOM 348 CA VAL A 23 -16.700 -5.979 -1.787 1.00 2.82 C ATOM 349 C VAL A 23 -15.710 -7.011 -2.314 1.00 2.72 C ATOM 350 O VAL A 23 -15.913 -8.217 -2.171 1.00 2.86 O ATOM 351 CB VAL A 23 -17.401 -5.273 -2.964 1.00 2.62 C ATOM 352 CG1 VAL A 23 -18.033 -6.277 -3.895 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.443 -4.283 -2.464 1.00 2.76 C ATOM 0 H VAL A 23 -15.995 -4.070 -1.350 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.453 -6.485 -1.183 1.00 2.82 H new ATOM 0 HB VAL A 23 -16.643 -4.720 -3.519 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.521 -5.754 -4.717 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -17.264 -6.939 -4.292 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.771 -6.865 -3.349 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -18.923 -3.799 -3.315 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.194 -4.811 -1.876 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -17.960 -3.529 -1.842 1.00 2.76 H new ATOM 363 N VAL A 24 -14.626 -6.510 -2.896 1.00 2.54 N ATOM 364 CA VAL A 24 -13.573 -7.348 -3.448 1.00 2.46 C ATOM 365 C VAL A 24 -12.844 -8.132 -2.354 1.00 2.68 C ATOM 366 O VAL A 24 -12.221 -9.161 -2.623 1.00 2.72 O ATOM 367 CB VAL A 24 -12.577 -6.494 -4.288 1.00 2.28 C ATOM 368 CG1 VAL A 24 -11.163 -6.518 -3.724 1.00 2.42 C ATOM 369 CG2 VAL A 24 -12.577 -6.953 -5.740 1.00 2.15 C ATOM 0 H VAL A 24 -14.454 -5.510 -2.997 1.00 2.54 H new ATOM 0 HA VAL A 24 -14.040 -8.078 -4.110 1.00 2.46 H new ATOM 0 HB VAL A 24 -12.922 -5.461 -4.236 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.512 -5.907 -4.349 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -11.169 -6.121 -2.709 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -10.794 -7.544 -3.710 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -11.876 -6.346 -6.313 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -12.277 -8.000 -5.791 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.578 -6.842 -6.157 1.00 2.15 H new ATOM 508 N THR A 34 -24.814 -3.196 -5.513 1.00 2.54 N ATOM 509 CA THR A 34 -23.462 -2.705 -5.399 1.00 2.50 C ATOM 510 C THR A 34 -22.466 -3.754 -5.861 1.00 2.40 C ATOM 511 O THR A 34 -21.603 -3.473 -6.686 1.00 2.28 O ATOM 512 CB THR A 34 -23.137 -2.304 -3.960 1.00 2.73 C ATOM 513 OG1 THR A 34 -24.059 -1.304 -3.525 1.00 2.86 O ATOM 514 CG2 THR A 34 -21.720 -1.775 -3.872 1.00 2.75 C ATOM 0 HA THR A 34 -23.384 -1.825 -6.038 1.00 2.50 H new ATOM 0 HB THR A 34 -23.223 -3.180 -3.316 1.00 2.73 H new ATOM 0 HG1 THR A 34 -24.949 -1.500 -3.886 1.00 2.86 H new ATOM 0 HG21 THR A 34 -21.500 -1.493 -2.842 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.022 -2.548 -4.193 1.00 2.75 H new ATOM 0 HG23 THR A 34 -21.617 -0.903 -4.517 1.00 2.75 H new ATOM 522 N ARG A 35 -22.628 -4.974 -5.375 1.00 2.51 N ATOM 523 CA ARG A 35 -21.724 -6.048 -5.733 1.00 2.50 C ATOM 524 C ARG A 35 -21.798 -6.315 -7.231 1.00 2.38 C ATOM 525 O ARG A 35 -20.799 -6.634 -7.868 1.00 2.33 O ATOM 526 CB ARG A 35 -22.062 -7.319 -4.945 1.00 2.77 C ATOM 527 CG ARG A 35 -21.630 -7.263 -3.489 1.00 2.94 C ATOM 528 CD ARG A 35 -22.759 -7.647 -2.544 1.00 3.35 C ATOM 529 NE ARG A 35 -23.145 -9.056 -2.673 1.00 3.39 N ATOM 530 CZ ARG A 35 -23.741 -9.764 -1.704 1.00 3.73 C ATOM 531 NH1 ARG A 35 -24.081 -9.177 -0.558 1.00 4.16 N ATOM 532 NH2 ARG A 35 -24.008 -11.055 -1.886 1.00 3.92 N ATOM 0 H ARG A 35 -23.375 -5.242 -4.734 1.00 2.51 H new ATOM 0 HA ARG A 35 -20.707 -5.749 -5.480 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -23.138 -7.490 -4.990 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -21.583 -8.173 -5.425 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -20.785 -7.934 -3.336 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -21.285 -6.257 -3.252 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -22.451 -7.451 -1.517 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -23.626 -7.017 -2.743 1.00 3.35 H new ATOM 0 HE ARG A 35 -22.947 -9.527 -3.556 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -23.888 -8.186 -0.416 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -24.535 -9.719 0.178 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -23.759 -11.508 -2.765 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -24.462 -11.591 -1.146 1.00 3.92 H new ATOM 546 N GLU A 36 -22.995 -6.151 -7.781 1.00 2.39 N ATOM 547 CA GLU A 36 -23.238 -6.375 -9.198 1.00 2.38 C ATOM 548 C GLU A 36 -22.510 -5.344 -10.058 1.00 2.27 C ATOM 549 O GLU A 36 -21.910 -5.688 -11.076 1.00 2.33 O ATOM 550 CB GLU A 36 -24.744 -6.336 -9.503 1.00 2.47 C ATOM 551 CG GLU A 36 -25.589 -7.171 -8.550 1.00 2.59 C ATOM 552 CD GLU A 36 -27.066 -7.184 -8.918 1.00 3.03 C ATOM 553 OE1 GLU A 36 -27.704 -6.106 -8.902 1.00 3.55 O ATOM 554 OE2 GLU A 36 -27.600 -8.276 -9.214 1.00 3.21 O ATOM 0 H GLU A 36 -23.821 -5.860 -7.258 1.00 2.39 H new ATOM 0 HA GLU A 36 -22.849 -7.363 -9.444 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -25.086 -5.302 -9.465 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -24.908 -6.688 -10.521 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -25.213 -8.194 -8.542 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -25.476 -6.782 -7.538 1.00 2.59 H new ATOM 561 N LYS A 37 -22.537 -4.081 -9.639 1.00 2.21 N ATOM 562 CA LYS A 37 -21.892 -3.026 -10.415 1.00 2.23 C ATOM 563 C LYS A 37 -20.382 -3.025 -10.221 1.00 2.19 C ATOM 564 O LYS A 37 -19.654 -2.762 -11.170 1.00 2.26 O ATOM 565 CB LYS A 37 -22.489 -1.636 -10.143 1.00 2.31 C ATOM 566 CG LYS A 37 -22.762 -1.326 -8.685 1.00 2.44 C ATOM 567 CD LYS A 37 -24.171 -0.780 -8.502 1.00 2.48 C ATOM 568 CE LYS A 37 -24.171 0.702 -8.182 1.00 2.57 C ATOM 569 NZ LYS A 37 -24.215 1.547 -9.409 1.00 2.84 N ATOM 0 H LYS A 37 -22.991 -3.767 -8.781 1.00 2.21 H new ATOM 0 HA LYS A 37 -22.094 -3.254 -11.461 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -21.808 -0.882 -10.537 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -23.422 -1.544 -10.699 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -22.637 -2.229 -8.087 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -22.036 -0.599 -8.321 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -24.748 -0.954 -9.410 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -24.669 -1.324 -7.699 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -25.030 0.935 -7.552 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -23.278 0.947 -7.607 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -24.196 2.551 -9.140 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -23.392 1.333 -10.007 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -25.088 1.347 -9.937 1.00 2.84 H new ATOM 583 N VAL A 38 -19.901 -3.304 -9.009 1.00 2.13 N ATOM 584 CA VAL A 38 -18.453 -3.347 -8.784 1.00 2.10 C ATOM 585 C VAL A 38 -17.863 -4.471 -9.636 1.00 2.10 C ATOM 586 O VAL A 38 -16.848 -4.287 -10.306 1.00 2.14 O ATOM 587 CB VAL A 38 -18.088 -3.547 -7.301 1.00 2.11 C ATOM 588 CG1 VAL A 38 -18.886 -2.599 -6.428 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.284 -4.980 -6.865 1.00 2.12 C ATOM 0 H VAL A 38 -20.473 -3.499 -8.187 1.00 2.13 H new ATOM 0 HA VAL A 38 -18.033 -2.384 -9.074 1.00 2.10 H new ATOM 0 HB VAL A 38 -17.029 -3.318 -7.184 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -18.617 -2.753 -5.383 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -18.665 -1.570 -6.712 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -19.951 -2.792 -6.560 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -18.016 -5.080 -5.813 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.328 -5.262 -7.002 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -17.650 -5.633 -7.465 1.00 2.12 H new ATOM 599 N GLU A 39 -18.534 -5.624 -9.611 1.00 2.16 N ATOM 600 CA GLU A 39 -18.131 -6.781 -10.395 1.00 2.30 C ATOM 601 C GLU A 39 -18.185 -6.432 -11.867 1.00 2.42 C ATOM 602 O GLU A 39 -17.281 -6.776 -12.623 1.00 2.56 O ATOM 603 CB GLU A 39 -19.032 -7.985 -10.113 1.00 2.46 C ATOM 604 CG GLU A 39 -18.438 -8.972 -9.121 1.00 2.53 C ATOM 605 CD GLU A 39 -18.999 -10.377 -9.281 1.00 2.89 C ATOM 606 OE1 GLU A 39 -20.026 -10.544 -9.980 1.00 3.27 O ATOM 607 OE2 GLU A 39 -18.412 -11.324 -8.714 1.00 3.12 O ATOM 0 H GLU A 39 -19.370 -5.777 -9.046 1.00 2.16 H new ATOM 0 HA GLU A 39 -17.113 -7.051 -10.114 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -19.989 -7.630 -9.731 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.236 -8.503 -11.050 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -17.356 -9.001 -9.248 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -18.631 -8.622 -8.107 1.00 2.53 H new ATOM 614 N ALA A 40 -19.250 -5.743 -12.271 1.00 2.42 N ATOM 615 CA ALA A 40 -19.380 -5.326 -13.657 1.00 2.60 C ATOM 616 C ALA A 40 -18.224 -4.418 -14.009 1.00 2.65 C ATOM 617 O ALA A 40 -17.478 -4.682 -14.944 1.00 2.86 O ATOM 618 CB ALA A 40 -20.690 -4.595 -13.901 1.00 2.61 C ATOM 0 H ALA A 40 -20.023 -5.467 -11.665 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.371 -6.217 -14.285 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -20.752 -4.299 -14.948 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.524 -5.254 -13.661 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -20.735 -3.708 -13.270 1.00 2.61 H new ATOM 624 N ALA A 41 -18.064 -3.365 -13.219 1.00 2.52 N ATOM 625 CA ALA A 41 -17.014 -2.396 -13.431 1.00 2.63 C ATOM 626 C ALA A 41 -15.633 -3.020 -13.562 1.00 2.66 C ATOM 627 O ALA A 41 -14.923 -2.756 -14.529 1.00 2.89 O ATOM 628 CB ALA A 41 -17.015 -1.417 -12.290 1.00 2.54 C ATOM 0 H ALA A 41 -18.661 -3.165 -12.416 1.00 2.52 H new ATOM 0 HA ALA A 41 -17.222 -1.899 -14.378 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -16.225 -0.681 -12.441 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -17.979 -0.911 -12.246 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -16.841 -1.949 -11.354 1.00 2.54 H new ATOM 634 N MET A 42 -15.259 -3.857 -12.610 1.00 2.47 N ATOM 635 CA MET A 42 -13.952 -4.492 -12.649 1.00 2.49 C ATOM 636 C MET A 42 -13.839 -5.407 -13.859 1.00 2.73 C ATOM 637 O MET A 42 -12.766 -5.563 -14.420 1.00 2.88 O ATOM 638 CB MET A 42 -13.637 -5.249 -11.356 1.00 2.29 C ATOM 639 CG MET A 42 -14.636 -6.318 -10.995 1.00 2.26 C ATOM 640 SD MET A 42 -14.359 -6.967 -9.343 1.00 2.15 S ATOM 641 CE MET A 42 -14.529 -5.448 -8.416 1.00 2.02 C ATOM 0 H MET A 42 -15.835 -4.111 -11.808 1.00 2.47 H new ATOM 0 HA MET A 42 -13.208 -3.700 -12.740 1.00 2.49 H new ATOM 0 HB2 MET A 42 -12.652 -5.707 -11.449 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.579 -4.533 -10.536 1.00 2.29 H new ATOM 0 HG2 MET A 42 -15.644 -5.909 -11.059 1.00 2.26 H new ATOM 0 HG3 MET A 42 -14.575 -7.131 -11.719 1.00 2.26 H new ATOM 0 HE1 MET A 42 -15.030 -5.653 -7.470 1.00 2.02 H new ATOM 0 HE2 MET A 42 -13.542 -5.028 -8.221 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.119 -4.735 -8.991 1.00 2.02 H new ATOM 651 N ALA A 43 -14.959 -6.001 -14.260 1.00 2.80 N ATOM 652 CA ALA A 43 -14.965 -6.923 -15.391 1.00 3.09 C ATOM 653 C ALA A 43 -14.750 -6.181 -16.703 1.00 3.36 C ATOM 654 O ALA A 43 -13.955 -6.600 -17.544 1.00 3.60 O ATOM 655 CB ALA A 43 -16.265 -7.711 -15.436 1.00 3.15 C ATOM 0 H ALA A 43 -15.869 -5.862 -13.822 1.00 2.80 H new ATOM 0 HA ALA A 43 -14.140 -7.622 -15.256 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -16.248 -8.392 -16.287 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.376 -8.283 -14.515 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -17.104 -7.023 -15.539 1.00 3.15 H new ATOM 661 N GLU A 44 -15.452 -5.068 -16.858 1.00 3.34 N ATOM 662 CA GLU A 44 -15.359 -4.262 -18.069 1.00 3.63 C ATOM 663 C GLU A 44 -13.993 -3.616 -18.175 1.00 3.73 C ATOM 664 O GLU A 44 -13.381 -3.583 -19.245 1.00 4.02 O ATOM 665 CB GLU A 44 -16.415 -3.172 -18.045 1.00 3.61 C ATOM 666 CG GLU A 44 -17.795 -3.665 -17.675 1.00 3.44 C ATOM 667 CD GLU A 44 -18.547 -4.275 -18.845 1.00 3.74 C ATOM 668 OE1 GLU A 44 -17.937 -5.043 -19.624 1.00 4.09 O ATOM 669 OE2 GLU A 44 -19.751 -3.980 -18.990 1.00 3.86 O ATOM 0 H GLU A 44 -16.096 -4.700 -16.157 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.516 -4.916 -18.927 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -16.112 -2.402 -17.335 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -16.459 -2.701 -19.027 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -17.708 -4.407 -16.881 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -18.375 -2.834 -17.273 1.00 3.44 H new ATOM 676 N LEU A 45 -13.521 -3.098 -17.054 1.00 3.50 N ATOM 677 CA LEU A 45 -12.221 -2.447 -17.011 1.00 3.59 C ATOM 678 C LEU A 45 -11.106 -3.480 -16.912 1.00 3.56 C ATOM 679 O LEU A 45 -9.929 -3.123 -16.835 1.00 3.63 O ATOM 680 CB LEU A 45 -12.130 -1.486 -15.820 1.00 3.41 C ATOM 681 CG LEU A 45 -13.335 -0.565 -15.606 1.00 3.38 C ATOM 682 CD1 LEU A 45 -12.981 0.552 -14.636 1.00 3.36 C ATOM 683 CD2 LEU A 45 -13.837 -0.006 -16.931 1.00 3.71 C ATOM 0 H LEU A 45 -14.017 -3.115 -16.163 1.00 3.50 H new ATOM 0 HA LEU A 45 -12.105 -1.880 -17.934 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -11.982 -2.074 -14.914 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -11.242 -0.866 -15.946 1.00 3.41 H new ATOM 0 HG LEU A 45 -14.144 -1.151 -15.170 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -13.847 1.198 -14.494 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -12.687 0.123 -13.678 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -12.154 1.136 -15.040 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -14.693 0.645 -16.751 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -13.042 0.565 -17.410 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -14.136 -0.827 -17.582 1.00 3.71 H new ATOM 695 N ASN A 46 -11.497 -4.758 -16.897 1.00 3.49 N ATOM 696 CA ASN A 46 -10.559 -5.886 -16.807 1.00 3.50 C ATOM 697 C ASN A 46 -10.026 -6.022 -15.382 1.00 3.19 C ATOM 698 O ASN A 46 -10.087 -7.103 -14.801 1.00 3.08 O ATOM 699 CB ASN A 46 -9.405 -5.739 -17.813 1.00 3.80 C ATOM 700 CG ASN A 46 -8.359 -6.833 -17.690 1.00 3.84 C ATOM 701 OD1 ASN A 46 -8.483 -7.900 -18.289 1.00 4.18 O ATOM 702 ND2 ASN A 46 -7.307 -6.567 -16.929 1.00 3.81 N ATOM 0 H ASN A 46 -12.475 -5.042 -16.947 1.00 3.49 H new ATOM 0 HA ASN A 46 -11.101 -6.796 -17.063 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -9.811 -5.746 -18.825 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -8.927 -4.770 -17.668 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -6.565 -7.259 -16.825 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -7.239 -5.670 -16.448 1.00 3.81 H new ATOM 1030 N THR B 5 5.901 -9.893 4.987 1.00 2.76 N ATOM 1031 CA THR B 5 5.885 -8.584 4.397 1.00 2.63 C ATOM 1032 C THR B 5 7.333 -8.252 4.130 1.00 2.52 C ATOM 1033 O THR B 5 8.201 -8.805 4.798 1.00 2.57 O ATOM 1034 CB THR B 5 5.257 -7.549 5.354 1.00 2.87 C ATOM 1035 OG1 THR B 5 4.712 -8.209 6.506 1.00 3.17 O ATOM 1036 CG2 THR B 5 4.148 -6.778 4.669 1.00 2.93 C ATOM 0 HA THR B 5 5.285 -8.562 3.487 1.00 2.63 H new ATOM 0 HB THR B 5 6.043 -6.856 5.655 1.00 2.87 H new ATOM 0 HG1 THR B 5 5.083 -9.114 6.571 1.00 3.17 H new ATOM 0 HG21 THR B 5 3.723 -6.056 5.366 1.00 2.93 H new ATOM 0 HG22 THR B 5 4.551 -6.253 3.803 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.371 -7.470 4.344 1.00 2.93 H new ATOM 1044 N LEU B 6 7.635 -7.398 3.173 1.00 2.40 N ATOM 1045 CA LEU B 6 9.038 -7.106 2.914 1.00 2.35 C ATOM 1046 C LEU B 6 9.705 -6.528 4.169 1.00 2.56 C ATOM 1047 O LEU B 6 10.916 -6.623 4.350 1.00 2.56 O ATOM 1048 CB LEU B 6 9.188 -6.203 1.705 1.00 2.33 C ATOM 1049 CG LEU B 6 9.978 -6.807 0.564 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.170 -5.806 -0.560 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.313 -7.313 1.054 1.00 2.15 C ATOM 0 H LEU B 6 6.963 -6.910 2.581 1.00 2.40 H new ATOM 0 HA LEU B 6 9.555 -8.035 2.675 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.196 -5.936 1.342 1.00 2.33 H new ATOM 0 HB3 LEU B 6 9.673 -5.278 2.016 1.00 2.33 H new ATOM 0 HG LEU B 6 9.409 -7.649 0.171 1.00 2.21 H new ATOM 0 HD11 LEU B 6 10.741 -6.268 -1.365 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.197 -5.493 -0.938 1.00 2.35 H new ATOM 0 HD13 LEU B 6 10.710 -4.937 -0.185 1.00 2.35 H new ATOM 0 HD21 LEU B 6 11.867 -7.744 0.220 1.00 2.15 H new ATOM 0 HD22 LEU B 6 11.882 -6.486 1.479 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.155 -8.075 1.817 1.00 2.15 H new ATOM 1063 N TYR B 7 8.875 -5.962 5.037 1.00 2.79 N ATOM 1064 CA TYR B 7 9.309 -5.402 6.319 1.00 3.08 C ATOM 1065 C TYR B 7 9.890 -6.513 7.203 1.00 3.12 C ATOM 1066 O TYR B 7 10.848 -6.311 7.945 1.00 3.25 O ATOM 1067 CB TYR B 7 8.104 -4.799 7.045 1.00 3.33 C ATOM 1068 CG TYR B 7 7.962 -3.295 6.978 1.00 3.53 C ATOM 1069 CD1 TYR B 7 9.045 -2.456 6.749 1.00 3.59 C ATOM 1070 CD2 TYR B 7 6.717 -2.719 7.176 1.00 3.70 C ATOM 1071 CE1 TYR B 7 8.885 -1.082 6.720 1.00 3.84 C ATOM 1072 CE2 TYR B 7 6.548 -1.352 7.144 1.00 3.93 C ATOM 1073 CZ TYR B 7 7.634 -0.535 6.919 1.00 4.03 C ATOM 1074 OH TYR B 7 7.471 0.829 6.891 1.00 4.28 O ATOM 0 H TYR B 7 7.872 -5.876 4.873 1.00 2.79 H new ATOM 0 HA TYR B 7 10.064 -4.639 6.131 1.00 3.08 H new ATOM 0 HB2 TYR B 7 7.199 -5.246 6.634 1.00 3.33 H new ATOM 0 HB3 TYR B 7 8.156 -5.091 8.094 1.00 3.33 H new ATOM 0 HD1 TYR B 7 10.025 -2.882 6.591 1.00 3.59 H new ATOM 0 HD2 TYR B 7 5.863 -3.354 7.359 1.00 3.70 H new ATOM 0 HE1 TYR B 7 9.735 -0.441 6.542 1.00 3.84 H new ATOM 0 HE2 TYR B 7 5.568 -0.923 7.295 1.00 3.93 H new ATOM 0 HH TYR B 7 6.529 1.049 7.048 1.00 4.28 H new ATOM 1084 N ASP B 8 9.284 -7.689 7.086 1.00 3.03 N ATOM 1085 CA ASP B 8 9.654 -8.876 7.860 1.00 3.14 C ATOM 1086 C ASP B 8 11.043 -9.337 7.480 1.00 2.96 C ATOM 1087 O ASP B 8 11.872 -9.641 8.338 1.00 3.10 O ATOM 1088 CB ASP B 8 8.634 -9.997 7.613 1.00 3.13 C ATOM 1089 CG ASP B 8 7.294 -9.741 8.276 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.284 -9.311 9.448 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.249 -9.953 7.636 1.00 3.29 O ATOM 0 H ASP B 8 8.510 -7.851 6.442 1.00 3.03 H new ATOM 0 HA ASP B 8 9.652 -8.623 8.920 1.00 3.14 H new ATOM 0 HB2 ASP B 8 8.485 -10.114 6.540 1.00 3.13 H new ATOM 0 HB3 ASP B 8 9.041 -10.938 7.983 1.00 3.13 H new ATOM 1096 N VAL B 9 11.295 -9.363 6.180 1.00 2.68 N ATOM 1097 CA VAL B 9 12.578 -9.772 5.657 1.00 2.52 C ATOM 1098 C VAL B 9 13.616 -8.746 6.047 1.00 2.58 C ATOM 1099 O VAL B 9 14.731 -9.068 6.440 1.00 2.60 O ATOM 1100 CB VAL B 9 12.531 -9.891 4.125 1.00 2.28 C ATOM 1101 CG1 VAL B 9 13.905 -10.173 3.569 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.550 -10.963 3.694 1.00 2.28 C ATOM 0 H VAL B 9 10.616 -9.101 5.466 1.00 2.68 H new ATOM 0 HA VAL B 9 12.833 -10.747 6.072 1.00 2.52 H new ATOM 0 HB VAL B 9 12.188 -8.937 3.724 1.00 2.28 H new ATOM 0 HG11 VAL B 9 13.849 -10.253 2.483 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.580 -9.361 3.838 1.00 2.17 H new ATOM 0 HG13 VAL B 9 14.280 -11.109 3.983 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.536 -11.027 2.606 1.00 2.28 H new ATOM 0 HG22 VAL B 9 11.855 -11.923 4.110 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.553 -10.711 4.056 1.00 2.28 H new ATOM 1112 N ALA B 10 13.202 -7.503 5.945 1.00 2.67 N ATOM 1113 CA ALA B 10 14.046 -6.365 6.270 1.00 2.84 C ATOM 1114 C ALA B 10 14.497 -6.409 7.725 1.00 3.09 C ATOM 1115 O ALA B 10 15.681 -6.251 8.026 1.00 3.13 O ATOM 1116 CB ALA B 10 13.281 -5.091 5.970 1.00 2.99 C ATOM 0 H ALA B 10 12.265 -7.247 5.633 1.00 2.67 H new ATOM 0 HA ALA B 10 14.949 -6.398 5.660 1.00 2.84 H new ATOM 0 HB1 ALA B 10 13.903 -4.228 6.209 1.00 2.99 H new ATOM 0 HB2 ALA B 10 13.017 -5.066 4.913 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.373 -5.062 6.572 1.00 2.99 H new ATOM 1122 N GLU B 11 13.551 -6.673 8.610 1.00 3.27 N ATOM 1123 CA GLU B 11 13.820 -6.743 10.037 1.00 3.56 C ATOM 1124 C GLU B 11 14.743 -7.919 10.310 1.00 3.49 C ATOM 1125 O GLU B 11 15.750 -7.788 11.009 1.00 3.61 O ATOM 1126 CB GLU B 11 12.495 -6.848 10.825 1.00 3.79 C ATOM 1127 CG GLU B 11 12.531 -7.760 12.047 1.00 4.20 C ATOM 1128 CD GLU B 11 12.882 -7.038 13.335 1.00 4.71 C ATOM 1129 OE1 GLU B 11 12.945 -5.788 13.334 1.00 5.21 O ATOM 1130 OE2 GLU B 11 13.107 -7.720 14.356 1.00 4.85 O ATOM 0 H GLU B 11 12.577 -6.845 8.361 1.00 3.27 H new ATOM 0 HA GLU B 11 14.319 -5.833 10.372 1.00 3.56 H new ATOM 0 HB2 GLU B 11 12.203 -5.848 11.147 1.00 3.79 H new ATOM 0 HB3 GLU B 11 11.717 -7.205 10.149 1.00 3.79 H new ATOM 0 HG2 GLU B 11 11.558 -8.238 12.162 1.00 4.20 H new ATOM 0 HG3 GLU B 11 13.258 -8.554 11.876 1.00 4.20 H new ATOM 1137 N TYR B 12 14.381 -9.067 9.754 1.00 3.31 N ATOM 1138 CA TYR B 12 15.167 -10.282 9.902 1.00 3.27 C ATOM 1139 C TYR B 12 16.576 -10.115 9.318 1.00 3.07 C ATOM 1140 O TYR B 12 17.528 -10.700 9.826 1.00 3.12 O ATOM 1141 CB TYR B 12 14.451 -11.446 9.216 1.00 3.15 C ATOM 1142 CG TYR B 12 15.122 -12.786 9.401 1.00 3.21 C ATOM 1143 CD1 TYR B 12 15.379 -13.314 10.664 1.00 3.52 C ATOM 1144 CD2 TYR B 12 15.494 -13.529 8.300 1.00 3.01 C ATOM 1145 CE1 TYR B 12 15.992 -14.545 10.809 1.00 3.62 C ATOM 1146 CE2 TYR B 12 16.099 -14.753 8.429 1.00 3.12 C ATOM 1147 CZ TYR B 12 16.350 -15.266 9.686 1.00 3.42 C ATOM 1148 OH TYR B 12 16.967 -16.492 9.824 1.00 3.57 O ATOM 0 H TYR B 12 13.538 -9.181 9.191 1.00 3.31 H new ATOM 0 HA TYR B 12 15.270 -10.491 10.967 1.00 3.27 H new ATOM 0 HB2 TYR B 12 13.433 -11.507 9.599 1.00 3.15 H new ATOM 0 HB3 TYR B 12 14.378 -11.234 8.149 1.00 3.15 H new ATOM 0 HD1 TYR B 12 15.095 -12.754 11.543 1.00 3.52 H new ATOM 0 HD2 TYR B 12 15.304 -13.137 7.312 1.00 3.01 H new ATOM 0 HE1 TYR B 12 16.190 -14.941 11.794 1.00 3.62 H new ATOM 0 HE2 TYR B 12 16.378 -15.314 7.550 1.00 3.12 H new ATOM 0 HH TYR B 12 16.668 -16.917 10.655 1.00 3.57 H new ATOM 1158 N ALA B 13 16.720 -9.289 8.282 1.00 2.88 N ATOM 1159 CA ALA B 13 18.019 -9.087 7.661 1.00 2.72 C ATOM 1160 C ALA B 13 18.801 -8.066 8.484 1.00 2.94 C ATOM 1161 O ALA B 13 20.031 -8.047 8.496 1.00 2.90 O ATOM 1162 CB ALA B 13 17.838 -8.601 6.241 1.00 2.52 C ATOM 0 H ALA B 13 15.959 -8.756 7.862 1.00 2.88 H new ATOM 0 HA ALA B 13 18.572 -10.026 7.631 1.00 2.72 H new ATOM 0 HB1 ALA B 13 18.815 -8.451 5.780 1.00 2.52 H new ATOM 0 HB2 ALA B 13 17.278 -9.342 5.671 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.291 -7.658 6.246 1.00 2.52 H new ATOM 1168 N GLY B 14 18.035 -7.219 9.172 1.00 3.18 N ATOM 1169 CA GLY B 14 18.606 -6.201 10.016 1.00 3.46 C ATOM 1170 C GLY B 14 18.877 -4.939 9.242 1.00 3.50 C ATOM 1171 O GLY B 14 19.791 -4.175 9.567 1.00 3.66 O ATOM 0 H GLY B 14 17.015 -7.228 9.153 1.00 3.18 H new ATOM 0 HA2 GLY B 14 17.927 -5.986 10.841 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.534 -6.568 10.455 1.00 3.46 H new ATOM 1175 N VAL B 15 18.038 -4.689 8.259 1.00 3.38 N ATOM 1176 CA VAL B 15 18.204 -3.566 7.352 1.00 3.45 C ATOM 1177 C VAL B 15 16.891 -2.921 7.038 1.00 3.53 C ATOM 1178 O VAL B 15 15.862 -3.573 7.137 1.00 3.41 O ATOM 1179 CB VAL B 15 18.847 -4.004 6.034 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.300 -4.318 6.215 1.00 3.17 C ATOM 1181 CG2 VAL B 15 18.181 -5.227 5.510 1.00 2.87 C ATOM 0 H VAL B 15 17.216 -5.261 8.063 1.00 3.38 H new ATOM 0 HA VAL B 15 18.853 -2.853 7.860 1.00 3.45 H new ATOM 0 HB VAL B 15 18.733 -3.176 5.334 1.00 3.19 H new ATOM 0 HG11 VAL B 15 20.727 -4.626 5.261 1.00 3.17 H new ATOM 0 HG12 VAL B 15 20.821 -3.432 6.577 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.410 -5.125 6.939 1.00 3.17 H new ATOM 0 HG21 VAL B 15 18.651 -5.524 4.573 1.00 2.87 H new ATOM 0 HG22 VAL B 15 18.278 -6.034 6.236 1.00 2.87 H new ATOM 0 HG23 VAL B 15 17.125 -5.020 5.337 1.00 2.87 H new ATOM 1191 N SER B 16 16.906 -1.640 6.713 1.00 3.79 N ATOM 1192 CA SER B 16 15.667 -0.950 6.343 1.00 3.90 C ATOM 1193 C SER B 16 14.868 -1.718 5.262 1.00 3.60 C ATOM 1194 O SER B 16 15.363 -2.628 4.584 1.00 3.35 O ATOM 1195 CB SER B 16 16.007 0.488 5.892 1.00 4.20 C ATOM 1196 OG SER B 16 17.013 1.017 6.732 1.00 4.38 O ATOM 0 H SER B 16 17.744 -1.058 6.695 1.00 3.79 H new ATOM 0 HA SER B 16 15.017 -0.907 7.217 1.00 3.90 H new ATOM 0 HB2 SER B 16 16.347 0.486 4.856 1.00 4.20 H new ATOM 0 HB3 SER B 16 15.116 1.114 5.934 1.00 4.20 H new ATOM 0 HG SER B 16 17.231 1.929 6.447 1.00 4.38 H new ATOM 1202 N TYR B 17 13.599 -1.427 5.195 1.00 3.62 N ATOM 1203 CA TYR B 17 12.678 -2.020 4.196 1.00 3.38 C ATOM 1204 C TYR B 17 13.222 -1.801 2.747 1.00 3.32 C ATOM 1205 O TYR B 17 13.435 -2.768 2.062 1.00 3.10 O ATOM 1206 CB TYR B 17 11.339 -1.379 4.420 1.00 3.51 C ATOM 1207 CG TYR B 17 10.327 -1.858 3.478 1.00 3.30 C ATOM 1208 CD1 TYR B 17 9.790 -3.130 3.636 1.00 3.03 C ATOM 1209 CD2 TYR B 17 9.932 -1.065 2.455 1.00 3.42 C ATOM 1210 CE1 TYR B 17 8.832 -3.560 2.805 1.00 2.87 C ATOM 1211 CE2 TYR B 17 8.972 -1.515 1.585 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.432 -2.766 1.770 1.00 2.94 C ATOM 1213 OH TYR B 17 7.423 -3.204 0.981 1.00 2.85 O ATOM 0 H TYR B 17 13.145 -0.768 5.827 1.00 3.62 H new ATOM 0 HA TYR B 17 12.592 -3.100 4.312 1.00 3.38 H new ATOM 0 HB2 TYR B 17 11.008 -1.581 5.439 1.00 3.51 H new ATOM 0 HB3 TYR B 17 11.437 -0.297 4.326 1.00 3.51 H new ATOM 0 HD1 TYR B 17 10.145 -3.772 4.429 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.369 -0.086 2.325 1.00 3.42 H new ATOM 0 HE1 TYR B 17 8.379 -4.529 2.953 1.00 2.87 H new ATOM 0 HE2 TYR B 17 8.644 -0.894 0.764 1.00 3.26 H new ATOM 0 HH TYR B 17 7.240 -2.539 0.285 1.00 2.85 H new ATOM 1223 N GLN B 18 13.386 -0.563 2.308 1.00 3.58 N ATOM 1224 CA GLN B 18 14.019 -0.197 1.079 1.00 3.64 C ATOM 1225 C GLN B 18 15.469 -0.485 1.215 1.00 3.63 C ATOM 1226 O GLN B 18 16.266 -0.106 0.447 1.00 3.77 O ATOM 1227 CB GLN B 18 13.671 1.288 0.775 1.00 3.96 C ATOM 1228 CG GLN B 18 12.222 1.506 0.880 1.00 4.35 C ATOM 1229 CD GLN B 18 11.946 2.161 2.139 1.00 4.69 C ATOM 1230 OE1 GLN B 18 11.887 1.545 3.200 1.00 5.01 O ATOM 1231 NE2 GLN B 18 11.710 3.447 1.977 1.00 5.04 N ATOM 0 H GLN B 18 13.059 0.246 2.837 1.00 3.58 H new ATOM 0 HA GLN B 18 13.667 -0.770 0.221 1.00 3.64 H new ATOM 0 HB2 GLN B 18 14.195 1.941 1.473 1.00 3.96 H new ATOM 0 HB3 GLN B 18 14.013 1.551 -0.226 1.00 3.96 H new ATOM 0 HG2 GLN B 18 11.870 2.118 0.050 1.00 4.35 H new ATOM 0 HG3 GLN B 18 11.691 0.556 0.823 1.00 4.35 H new ATOM 0 HE21 GLN B 18 11.786 3.867 1.050 1.00 5.04 H new ATOM 0 HE22 GLN B 18 11.451 4.023 2.778 1.00 5.04 H new ATOM 1240 N THR B 19 15.830 -1.219 2.234 1.00 3.52 N ATOM 1241 CA THR B 19 17.178 -1.629 2.096 1.00 3.47 C ATOM 1242 C THR B 19 17.169 -2.800 1.061 1.00 3.18 C ATOM 1243 O THR B 19 17.779 -2.780 -0.048 1.00 3.24 O ATOM 1244 CB THR B 19 17.851 -1.975 3.368 1.00 3.43 C ATOM 1245 OG1 THR B 19 17.960 -0.772 3.946 1.00 3.78 O ATOM 1246 CG2 THR B 19 19.243 -2.508 3.191 1.00 3.34 C ATOM 0 H THR B 19 15.294 -1.507 3.053 1.00 3.52 H new ATOM 0 HA THR B 19 17.783 -0.795 1.742 1.00 3.47 H new ATOM 0 HB THR B 19 17.302 -2.745 3.909 1.00 3.43 H new ATOM 0 HG1 THR B 19 18.535 -0.840 4.737 1.00 3.78 H new ATOM 0 HG21 THR B 19 19.671 -2.739 4.167 1.00 3.34 H new ATOM 0 HG22 THR B 19 19.212 -3.413 2.585 1.00 3.34 H new ATOM 0 HG23 THR B 19 19.859 -1.759 2.693 1.00 3.34 H new ATOM 1254 N VAL B 20 16.488 -3.821 1.488 1.00 2.93 N ATOM 1255 CA VAL B 20 16.175 -4.993 0.760 1.00 2.66 C ATOM 1256 C VAL B 20 15.100 -4.771 -0.323 1.00 2.69 C ATOM 1257 O VAL B 20 15.007 -5.508 -1.305 1.00 2.62 O ATOM 1258 CB VAL B 20 15.759 -6.074 1.775 1.00 2.44 C ATOM 1259 CG1 VAL B 20 15.852 -5.644 3.310 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.385 -6.591 1.529 1.00 2.33 C ATOM 0 H VAL B 20 16.110 -3.848 2.435 1.00 2.93 H new ATOM 0 HA VAL B 20 17.056 -5.312 0.203 1.00 2.66 H new ATOM 0 HB VAL B 20 16.502 -6.853 1.604 1.00 2.44 H new ATOM 0 HG11 VAL B 20 15.538 -6.476 3.941 1.00 2.57 H new ATOM 0 HG12 VAL B 20 16.880 -5.375 3.551 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.202 -4.788 3.488 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.143 -7.350 2.273 1.00 2.33 H new ATOM 0 HG22 VAL B 20 13.670 -5.772 1.601 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.335 -7.030 0.533 1.00 2.33 H new ATOM 1270 N SER B 21 14.215 -3.818 -0.087 1.00 2.83 N ATOM 1271 CA SER B 21 13.208 -3.524 -1.090 1.00 2.87 C ATOM 1272 C SER B 21 13.878 -3.037 -2.345 1.00 3.09 C ATOM 1273 O SER B 21 13.412 -3.330 -3.420 1.00 3.10 O ATOM 1274 CB SER B 21 12.156 -2.526 -0.655 1.00 3.04 C ATOM 1275 OG SER B 21 11.472 -2.997 0.486 1.00 3.23 O ATOM 0 H SER B 21 14.172 -3.252 0.760 1.00 2.83 H new ATOM 0 HA SER B 21 12.675 -4.459 -1.262 1.00 2.87 H new ATOM 0 HB2 SER B 21 12.625 -1.567 -0.436 1.00 3.04 H new ATOM 0 HB3 SER B 21 11.449 -2.357 -1.467 1.00 3.04 H new ATOM 0 HG SER B 21 12.120 -3.325 1.144 1.00 3.23 H new ATOM 1281 N ARG B 22 14.982 -2.300 -2.193 1.00 3.32 N ATOM 1282 CA ARG B 22 15.709 -1.822 -3.346 1.00 3.59 C ATOM 1283 C ARG B 22 16.359 -3.024 -4.007 1.00 3.45 C ATOM 1284 O ARG B 22 16.543 -3.067 -5.221 1.00 3.63 O ATOM 1285 CB ARG B 22 16.738 -0.764 -2.908 1.00 3.86 C ATOM 1286 CG ARG B 22 18.119 -0.921 -3.510 1.00 4.07 C ATOM 1287 CD ARG B 22 19.080 0.050 -2.846 1.00 4.20 C ATOM 1288 NE ARG B 22 19.005 1.405 -3.407 1.00 4.64 N ATOM 1289 CZ ARG B 22 19.827 2.406 -3.066 1.00 4.85 C ATOM 1290 NH1 ARG B 22 20.812 2.203 -2.194 1.00 4.70 N ATOM 1291 NH2 ARG B 22 19.660 3.618 -3.598 1.00 5.40 N ATOM 0 H ARG B 22 15.378 -2.031 -1.292 1.00 3.32 H new ATOM 0 HA ARG B 22 15.049 -1.338 -4.066 1.00 3.59 H new ATOM 0 HB2 ARG B 22 16.355 0.222 -3.169 1.00 3.86 H new ATOM 0 HB3 ARG B 22 16.827 -0.794 -1.822 1.00 3.86 H new ATOM 0 HG2 ARG B 22 18.470 -1.944 -3.376 1.00 4.07 H new ATOM 0 HG3 ARG B 22 18.082 -0.734 -4.583 1.00 4.07 H new ATOM 0 HD2 ARG B 22 18.865 0.092 -1.778 1.00 4.20 H new ATOM 0 HD3 ARG B 22 20.098 -0.325 -2.952 1.00 4.20 H new ATOM 0 HE ARG B 22 18.281 1.596 -4.100 1.00 4.64 H new ATOM 0 HH11 ARG B 22 20.945 1.280 -1.780 1.00 4.70 H new ATOM 0 HH12 ARG B 22 21.434 2.970 -1.939 1.00 4.70 H new ATOM 0 HH21 ARG B 22 18.906 3.783 -4.265 1.00 5.40 H new ATOM 0 HH22 ARG B 22 20.286 4.380 -3.338 1.00 5.40 H new ATOM 1305 N VAL B 23 16.678 -4.005 -3.167 1.00 3.17 N ATOM 1306 CA VAL B 23 17.281 -5.243 -3.598 1.00 3.05 C ATOM 1307 C VAL B 23 16.280 -6.001 -4.458 1.00 3.00 C ATOM 1308 O VAL B 23 16.570 -6.382 -5.593 1.00 3.18 O ATOM 1309 CB VAL B 23 17.670 -6.093 -2.364 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.222 -7.431 -2.773 1.00 2.66 C ATOM 1311 CG2 VAL B 23 18.687 -5.372 -1.499 1.00 2.87 C ATOM 0 H VAL B 23 16.520 -3.953 -2.161 1.00 3.17 H new ATOM 0 HA VAL B 23 18.181 -5.037 -4.177 1.00 3.05 H new ATOM 0 HB VAL B 23 16.759 -6.249 -1.786 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.485 -8.003 -1.883 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.471 -7.975 -3.345 1.00 2.66 H new ATOM 0 HG13 VAL B 23 19.111 -7.286 -3.387 1.00 2.66 H new ATOM 0 HG21 VAL B 23 18.940 -5.994 -0.640 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.586 -5.175 -2.082 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.266 -4.429 -1.152 1.00 2.87 H new ATOM 1321 N VAL B 24 15.091 -6.181 -3.905 1.00 2.81 N ATOM 1322 CA VAL B 24 13.990 -6.850 -4.586 1.00 2.77 C ATOM 1323 C VAL B 24 13.474 -6.036 -5.784 1.00 3.04 C ATOM 1324 O VAL B 24 12.868 -6.590 -6.704 1.00 3.12 O ATOM 1325 CB VAL B 24 12.831 -7.149 -3.599 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.617 -7.731 -4.316 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.307 -8.097 -2.504 1.00 2.32 C ATOM 0 H VAL B 24 14.859 -5.865 -2.963 1.00 2.81 H new ATOM 0 HA VAL B 24 14.378 -7.793 -4.971 1.00 2.77 H new ATOM 0 HB VAL B 24 12.524 -6.206 -3.147 1.00 2.53 H new ATOM 0 HG11 VAL B 24 10.826 -7.927 -3.592 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.259 -7.020 -5.061 1.00 2.54 H new ATOM 0 HG13 VAL B 24 11.897 -8.662 -4.809 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.486 -8.300 -1.817 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.644 -9.031 -2.953 1.00 2.32 H new ATOM 0 HG23 VAL B 24 14.132 -7.638 -1.959 1.00 2.32 H new ATOM 1480 N ARG B 35 22.942 -7.956 0.249 1.00 2.50 N ATOM 1481 CA ARG B 35 22.118 -8.770 -0.626 1.00 2.44 C ATOM 1482 C ARG B 35 21.945 -10.154 -0.020 1.00 2.25 C ATOM 1483 O ARG B 35 20.859 -10.716 -0.034 1.00 2.20 O ATOM 1484 CB ARG B 35 22.755 -8.905 -2.013 1.00 2.67 C ATOM 1485 CG ARG B 35 22.329 -7.843 -3.014 1.00 2.98 C ATOM 1486 CD ARG B 35 23.129 -7.959 -4.306 1.00 3.19 C ATOM 1487 NE ARG B 35 24.353 -7.153 -4.267 1.00 3.34 N ATOM 1488 CZ ARG B 35 25.415 -7.352 -5.052 1.00 3.60 C ATOM 1489 NH1 ARG B 35 25.465 -8.397 -5.873 1.00 3.81 N ATOM 1490 NH2 ARG B 35 26.442 -6.511 -4.996 1.00 3.91 N ATOM 0 HA ARG B 35 21.149 -8.283 -0.733 1.00 2.44 H new ATOM 0 HB2 ARG B 35 23.839 -8.869 -1.905 1.00 2.67 H new ATOM 0 HB3 ARG B 35 22.507 -9.886 -2.418 1.00 2.67 H new ATOM 0 HG2 ARG B 35 21.266 -7.947 -3.230 1.00 2.98 H new ATOM 0 HG3 ARG B 35 22.471 -6.853 -2.582 1.00 2.98 H new ATOM 0 HD2 ARG B 35 23.388 -9.003 -4.480 1.00 3.19 H new ATOM 0 HD3 ARG B 35 22.511 -7.640 -5.145 1.00 3.19 H new ATOM 0 HE ARG B 35 24.396 -6.388 -3.594 1.00 3.34 H new ATOM 0 HH11 ARG B 35 24.687 -9.056 -5.908 1.00 3.81 H new ATOM 0 HH12 ARG B 35 26.281 -8.539 -6.468 1.00 3.81 H new ATOM 0 HH21 ARG B 35 26.417 -5.718 -4.355 1.00 3.91 H new ATOM 0 HH22 ARG B 35 27.255 -6.659 -5.594 1.00 3.91 H new ATOM 1504 N GLU B 36 23.030 -10.671 0.536 1.00 2.21 N ATOM 1505 CA GLU B 36 23.035 -11.988 1.154 1.00 2.13 C ATOM 1506 C GLU B 36 22.169 -11.993 2.402 1.00 2.03 C ATOM 1507 O GLU B 36 21.524 -12.985 2.716 1.00 2.06 O ATOM 1508 CB GLU B 36 24.464 -12.406 1.511 1.00 2.14 C ATOM 1509 CG GLU B 36 25.480 -12.119 0.418 1.00 2.40 C ATOM 1510 CD GLU B 36 26.879 -12.577 0.789 1.00 2.61 C ATOM 1511 OE1 GLU B 36 27.153 -12.775 1.990 1.00 2.82 O ATOM 1512 OE2 GLU B 36 27.714 -12.739 -0.127 1.00 2.94 O ATOM 0 H GLU B 36 23.929 -10.191 0.572 1.00 2.21 H new ATOM 0 HA GLU B 36 22.627 -12.702 0.439 1.00 2.13 H new ATOM 0 HB2 GLU B 36 24.767 -11.888 2.421 1.00 2.14 H new ATOM 0 HB3 GLU B 36 24.475 -13.473 1.733 1.00 2.14 H new ATOM 0 HG2 GLU B 36 25.170 -12.616 -0.501 1.00 2.40 H new ATOM 0 HG3 GLU B 36 25.494 -11.049 0.212 1.00 2.40 H new ATOM 1519 N LYS B 37 22.151 -10.866 3.101 1.00 2.03 N ATOM 1520 CA LYS B 37 21.372 -10.731 4.323 1.00 2.06 C ATOM 1521 C LYS B 37 19.888 -10.692 4.000 1.00 2.07 C ATOM 1522 O LYS B 37 19.095 -11.392 4.623 1.00 2.14 O ATOM 1523 CB LYS B 37 21.772 -9.465 5.084 1.00 2.19 C ATOM 1524 CG LYS B 37 22.929 -9.666 6.048 1.00 2.53 C ATOM 1525 CD LYS B 37 23.936 -8.530 5.948 1.00 2.52 C ATOM 1526 CE LYS B 37 23.303 -7.175 6.233 1.00 2.77 C ATOM 1527 NZ LYS B 37 22.953 -7.008 7.672 1.00 3.10 N ATOM 0 H LYS B 37 22.670 -10.028 2.840 1.00 2.03 H new ATOM 0 HA LYS B 37 21.577 -11.596 4.954 1.00 2.06 H new ATOM 0 HB2 LYS B 37 22.041 -8.691 4.366 1.00 2.19 H new ATOM 0 HB3 LYS B 37 20.909 -9.099 5.639 1.00 2.19 H new ATOM 0 HG2 LYS B 37 22.549 -9.729 7.068 1.00 2.53 H new ATOM 0 HG3 LYS B 37 23.424 -10.613 5.833 1.00 2.53 H new ATOM 0 HD2 LYS B 37 24.750 -8.705 6.652 1.00 2.52 H new ATOM 0 HD3 LYS B 37 24.374 -8.522 4.950 1.00 2.52 H new ATOM 0 HE2 LYS B 37 23.991 -6.384 5.934 1.00 2.77 H new ATOM 0 HE3 LYS B 37 22.404 -7.061 5.627 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 23.016 -6.002 7.930 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 21.984 -7.348 7.835 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 23.615 -7.557 8.256 1.00 3.10 H new ATOM 1541 N VAL B 38 19.519 -9.877 3.016 1.00 2.07 N ATOM 1542 CA VAL B 38 18.123 -9.764 2.610 1.00 2.08 C ATOM 1543 C VAL B 38 17.670 -11.062 1.949 1.00 2.04 C ATOM 1544 O VAL B 38 16.595 -11.574 2.251 1.00 2.07 O ATOM 1545 CB VAL B 38 17.905 -8.558 1.680 1.00 2.17 C ATOM 1546 CG1 VAL B 38 18.664 -7.353 2.214 1.00 2.33 C ATOM 1547 CG2 VAL B 38 18.325 -8.851 0.259 1.00 2.21 C ATOM 0 H VAL B 38 20.163 -9.289 2.488 1.00 2.07 H new ATOM 0 HA VAL B 38 17.516 -9.595 3.499 1.00 2.08 H new ATOM 0 HB VAL B 38 16.837 -8.342 1.663 1.00 2.17 H new ATOM 0 HG11 VAL B 38 18.507 -6.501 1.552 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.302 -7.108 3.213 1.00 2.33 H new ATOM 0 HG13 VAL B 38 19.728 -7.585 2.261 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.153 -7.971 -0.360 1.00 2.21 H new ATOM 0 HG22 VAL B 38 19.384 -9.107 0.238 1.00 2.21 H new ATOM 0 HG23 VAL B 38 17.742 -9.687 -0.128 1.00 2.21 H new ATOM 1557 N GLU B 39 18.508 -11.592 1.058 1.00 2.06 N ATOM 1558 CA GLU B 39 18.215 -12.848 0.376 1.00 2.17 C ATOM 1559 C GLU B 39 18.069 -13.962 1.398 1.00 2.25 C ATOM 1560 O GLU B 39 17.185 -14.803 1.275 1.00 2.39 O ATOM 1561 CB GLU B 39 19.291 -13.215 -0.658 1.00 2.31 C ATOM 1562 CG GLU B 39 18.929 -12.820 -2.087 1.00 2.51 C ATOM 1563 CD GLU B 39 19.895 -13.373 -3.126 1.00 2.75 C ATOM 1564 OE1 GLU B 39 20.799 -14.161 -2.752 1.00 2.96 O ATOM 1565 OE2 GLU B 39 19.763 -13.021 -4.320 1.00 3.00 O ATOM 0 H GLU B 39 19.397 -11.168 0.793 1.00 2.06 H new ATOM 0 HA GLU B 39 17.279 -12.718 -0.168 1.00 2.17 H new ATOM 0 HB2 GLU B 39 20.227 -12.730 -0.383 1.00 2.31 H new ATOM 0 HB3 GLU B 39 19.466 -14.290 -0.621 1.00 2.31 H new ATOM 0 HG2 GLU B 39 17.923 -13.174 -2.311 1.00 2.51 H new ATOM 0 HG3 GLU B 39 18.908 -11.733 -2.162 1.00 2.51 H new ATOM 1572 N ALA B 40 18.939 -13.972 2.411 1.00 2.22 N ATOM 1573 CA ALA B 40 18.842 -14.975 3.460 1.00 2.38 C ATOM 1574 C ALA B 40 17.548 -14.775 4.213 1.00 2.45 C ATOM 1575 O ALA B 40 16.764 -15.703 4.367 1.00 2.65 O ATOM 1576 CB ALA B 40 20.009 -14.895 4.430 1.00 2.37 C ATOM 0 H ALA B 40 19.704 -13.307 2.522 1.00 2.22 H new ATOM 0 HA ALA B 40 18.867 -15.959 2.992 1.00 2.38 H new ATOM 0 HB1 ALA B 40 19.898 -15.661 5.197 1.00 2.37 H new ATOM 0 HB2 ALA B 40 20.942 -15.055 3.890 1.00 2.37 H new ATOM 0 HB3 ALA B 40 20.025 -13.911 4.899 1.00 2.37 H new ATOM 1582 N ALA B 41 17.321 -13.547 4.663 1.00 2.34 N ATOM 1583 CA ALA B 41 16.122 -13.216 5.399 1.00 2.45 C ATOM 1584 C ALA B 41 14.851 -13.655 4.683 1.00 2.47 C ATOM 1585 O ALA B 41 14.019 -14.348 5.265 1.00 2.68 O ATOM 1586 CB ALA B 41 16.080 -11.731 5.648 1.00 2.39 C ATOM 0 H ALA B 41 17.960 -12.764 4.526 1.00 2.34 H new ATOM 0 HA ALA B 41 16.160 -13.760 6.343 1.00 2.45 H new ATOM 0 HB1 ALA B 41 15.176 -11.481 6.203 1.00 2.39 H new ATOM 0 HB2 ALA B 41 16.955 -11.434 6.226 1.00 2.39 H new ATOM 0 HB3 ALA B 41 16.079 -11.202 4.695 1.00 2.39 H new ATOM 1592 N MET B 42 14.712 -13.281 3.420 1.00 2.31 N ATOM 1593 CA MET B 42 13.533 -13.654 2.653 1.00 2.35 C ATOM 1594 C MET B 42 13.473 -15.165 2.475 1.00 2.59 C ATOM 1595 O MET B 42 12.399 -15.741 2.426 1.00 2.74 O ATOM 1596 CB MET B 42 13.465 -12.940 1.299 1.00 2.21 C ATOM 1597 CG MET B 42 14.664 -13.162 0.410 1.00 2.23 C ATOM 1598 SD MET B 42 14.669 -12.054 -1.006 1.00 2.21 S ATOM 1599 CE MET B 42 14.652 -10.490 -0.142 1.00 2.06 C ATOM 0 H MET B 42 15.395 -12.724 2.907 1.00 2.31 H new ATOM 0 HA MET B 42 12.661 -13.330 3.221 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.571 -13.274 0.772 1.00 2.21 H new ATOM 0 HB3 MET B 42 13.351 -11.870 1.473 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.576 -13.015 0.988 1.00 2.23 H new ATOM 0 HG3 MET B 42 14.671 -14.195 0.062 1.00 2.23 H new ATOM 0 HE1 MET B 42 15.071 -9.715 -0.784 1.00 2.06 H new ATOM 0 HE2 MET B 42 13.626 -10.230 0.119 1.00 2.06 H new ATOM 0 HE3 MET B 42 15.249 -10.570 0.767 1.00 2.06 H new ATOM 1609 N ALA B 43 14.639 -15.800 2.390 1.00 2.65 N ATOM 1610 CA ALA B 43 14.704 -17.243 2.183 1.00 2.94 C ATOM 1611 C ALA B 43 14.265 -17.999 3.428 1.00 3.17 C ATOM 1612 O ALA B 43 13.489 -18.949 3.348 1.00 3.43 O ATOM 1613 CB ALA B 43 16.105 -17.670 1.774 1.00 2.97 C ATOM 0 H ALA B 43 15.547 -15.341 2.461 1.00 2.65 H new ATOM 0 HA ALA B 43 14.016 -17.490 1.374 1.00 2.94 H new ATOM 0 HB1 ALA B 43 16.128 -18.750 1.626 1.00 2.97 H new ATOM 0 HB2 ALA B 43 16.381 -17.170 0.845 1.00 2.97 H new ATOM 0 HB3 ALA B 43 16.812 -17.397 2.557 1.00 2.97 H new ATOM 1619 N GLU B 44 14.759 -17.560 4.578 1.00 3.13 N ATOM 1620 CA GLU B 44 14.437 -18.200 5.845 1.00 3.41 C ATOM 1621 C GLU B 44 12.977 -18.004 6.188 1.00 3.51 C ATOM 1622 O GLU B 44 12.290 -18.934 6.610 1.00 3.81 O ATOM 1623 CB GLU B 44 15.281 -17.605 6.960 1.00 3.38 C ATOM 1624 CG GLU B 44 16.758 -17.547 6.648 1.00 3.23 C ATOM 1625 CD GLU B 44 17.459 -18.877 6.878 1.00 3.42 C ATOM 1626 OE1 GLU B 44 17.287 -19.458 7.972 1.00 3.67 O ATOM 1627 OE2 GLU B 44 18.188 -19.341 5.970 1.00 3.57 O ATOM 0 H GLU B 44 15.387 -16.760 4.659 1.00 3.13 H new ATOM 0 HA GLU B 44 14.646 -19.265 5.745 1.00 3.41 H new ATOM 0 HB2 GLU B 44 14.925 -16.597 7.173 1.00 3.38 H new ATOM 0 HB3 GLU B 44 15.134 -18.193 7.866 1.00 3.38 H new ATOM 0 HG2 GLU B 44 16.894 -17.244 5.610 1.00 3.23 H new ATOM 0 HG3 GLU B 44 17.226 -16.782 7.268 1.00 3.23 H new ATOM 1634 N LEU B 45 12.507 -16.783 6.004 1.00 3.28 N ATOM 1635 CA LEU B 45 11.118 -16.460 6.294 1.00 3.36 C ATOM 1636 C LEU B 45 10.218 -16.889 5.147 1.00 3.35 C ATOM 1637 O LEU B 45 9.004 -16.682 5.198 1.00 3.40 O ATOM 1638 CB LEU B 45 10.945 -14.959 6.533 1.00 3.17 C ATOM 1639 CG LEU B 45 12.022 -14.291 7.390 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.586 -12.885 7.766 1.00 3.11 C ATOM 1641 CD2 LEU B 45 12.332 -15.121 8.628 1.00 3.47 C ATOM 0 H LEU B 45 13.062 -16.001 5.657 1.00 3.28 H new ATOM 0 HA LEU B 45 10.836 -17.000 7.198 1.00 3.36 H new ATOM 0 HB2 LEU B 45 10.915 -14.458 5.566 1.00 3.17 H new ATOM 0 HB3 LEU B 45 9.977 -14.795 7.007 1.00 3.17 H new ATOM 0 HG LEU B 45 12.940 -14.225 6.806 1.00 3.15 H new ATOM 0 HD11 LEU B 45 12.358 -12.416 8.376 1.00 3.11 H new ATOM 0 HD12 LEU B 45 11.432 -12.298 6.861 1.00 3.11 H new ATOM 0 HD13 LEU B 45 10.655 -12.932 8.331 1.00 3.11 H new ATOM 0 HD21 LEU B 45 13.101 -14.622 9.218 1.00 3.47 H new ATOM 0 HD22 LEU B 45 11.429 -15.231 9.228 1.00 3.47 H new ATOM 0 HD23 LEU B 45 12.689 -16.106 8.326 1.00 3.47 H new