USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 422 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 47 SER OG : rot -150:sc= -0.789 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0.0224 USER MOD Single : A 9 MET CE :methyl -177:sc= -4.78! (180deg=-4.88!) USER MOD Single : A 14 HIS : no HD1:sc= -1.37 X(o=-1.4,f=-1.6) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 54:sc= 0.67 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= 1.15 K(o=1.1,f=-3.8!) USER MOD Single : A 27 GLN : amide:sc= -0.116 K(o=-0.12,f=-2.3!) USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.011 (180deg=-0.162) USER MOD Single : A 37 LYS NZ :NH3+ -161:sc= -1.07 (180deg=-1.9!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.0794 X(o=-0.079,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.344 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N MET A 9 5.064 -4.179 -4.177 1.00 0.00 N ATOM 81 CA MET A 9 4.927 -2.767 -4.516 1.00 0.00 C ATOM 82 C MET A 9 3.582 -2.495 -5.181 1.00 0.00 C ATOM 83 O MET A 9 3.156 -3.235 -6.068 1.00 0.00 O ATOM 84 CB MET A 9 6.064 -2.330 -5.442 1.00 0.00 C ATOM 85 CG MET A 9 7.376 -2.079 -4.717 1.00 0.00 C ATOM 86 SD MET A 9 7.572 -0.359 -4.211 1.00 0.00 S ATOM 87 CE MET A 9 5.935 -0.006 -3.574 1.00 0.00 C ATOM 0 HA MET A 9 4.978 -2.191 -3.592 1.00 0.00 H new ATOM 0 HB2 MET A 9 6.219 -3.097 -6.201 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.767 -1.420 -5.964 1.00 0.00 H new ATOM 0 HG2 MET A 9 7.429 -2.721 -3.838 1.00 0.00 H new ATOM 0 HG3 MET A 9 8.205 -2.359 -5.367 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.880 1.039 -3.270 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.194 -0.198 -4.350 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.734 -0.645 -2.714 1.00 0.00 H new ATOM 97 N PHE A 10 2.916 -1.430 -4.746 1.00 0.00 N ATOM 98 CA PHE A 10 1.618 -1.062 -5.298 1.00 0.00 C ATOM 99 C PHE A 10 1.422 0.451 -5.264 1.00 0.00 C ATOM 100 O PHE A 10 1.445 1.068 -4.199 1.00 0.00 O ATOM 101 CB PHE A 10 0.495 -1.751 -4.519 1.00 0.00 C ATOM 102 CG PHE A 10 0.429 -3.234 -4.748 1.00 0.00 C ATOM 103 CD1 PHE A 10 1.331 -4.084 -4.129 1.00 0.00 C ATOM 104 CD2 PHE A 10 -0.535 -3.777 -5.581 1.00 0.00 C ATOM 105 CE1 PHE A 10 1.273 -5.449 -4.338 1.00 0.00 C ATOM 106 CE2 PHE A 10 -0.598 -5.142 -5.794 1.00 0.00 C ATOM 107 CZ PHE A 10 0.306 -5.978 -5.171 1.00 0.00 C ATOM 0 H PHE A 10 3.254 -0.807 -4.013 1.00 0.00 H new ATOM 0 HA PHE A 10 1.586 -1.392 -6.336 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.633 -1.562 -3.454 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.459 -1.305 -4.801 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.088 -3.675 -3.476 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.246 -3.127 -6.070 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.983 -6.101 -3.851 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.354 -5.553 -6.447 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.258 -7.044 -5.334 1.00 0.00 H new ATOM 117 N VAL A 11 1.229 1.043 -6.439 1.00 0.00 N ATOM 118 CA VAL A 11 1.029 2.483 -6.545 1.00 0.00 C ATOM 119 C VAL A 11 -0.445 2.845 -6.398 1.00 0.00 C ATOM 120 O VAL A 11 -1.322 1.995 -6.552 1.00 0.00 O ATOM 121 CB VAL A 11 1.546 3.024 -7.891 1.00 0.00 C ATOM 122 CG1 VAL A 11 1.607 4.544 -7.868 1.00 0.00 C ATOM 123 CG2 VAL A 11 2.910 2.432 -8.213 1.00 0.00 C ATOM 0 H VAL A 11 1.207 0.547 -7.330 1.00 0.00 H new ATOM 0 HA VAL A 11 1.596 2.942 -5.735 1.00 0.00 H new ATOM 0 HB VAL A 11 0.851 2.725 -8.675 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.975 4.908 -8.827 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.610 4.945 -7.685 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.280 4.869 -7.075 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.261 2.825 -9.167 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.617 2.700 -7.428 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.830 1.347 -8.274 1.00 0.00 H new ATOM 133 N ALA A 12 -0.710 4.112 -6.099 1.00 0.00 N ATOM 134 CA ALA A 12 -2.078 4.588 -5.933 1.00 0.00 C ATOM 135 C ALA A 12 -2.578 5.274 -7.199 1.00 0.00 C ATOM 136 O ALA A 12 -3.618 4.906 -7.748 1.00 0.00 O ATOM 137 CB ALA A 12 -2.167 5.536 -4.746 1.00 0.00 C ATOM 0 H ALA A 12 0.005 4.828 -5.967 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.716 3.725 -5.743 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.194 5.883 -4.634 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.860 5.014 -3.840 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.511 6.390 -4.913 1.00 0.00 H new ATOM 143 N LEU A 13 -1.833 6.273 -7.659 1.00 0.00 N ATOM 144 CA LEU A 13 -2.201 7.012 -8.862 1.00 0.00 C ATOM 145 C LEU A 13 -3.510 7.768 -8.657 1.00 0.00 C ATOM 146 O LEU A 13 -4.270 7.982 -9.602 1.00 0.00 O ATOM 147 CB LEU A 13 -2.330 6.058 -10.050 1.00 0.00 C ATOM 148 CG LEU A 13 -1.219 5.019 -10.201 1.00 0.00 C ATOM 149 CD1 LEU A 13 -1.570 3.747 -9.445 1.00 0.00 C ATOM 150 CD2 LEU A 13 -0.969 4.715 -11.671 1.00 0.00 C ATOM 0 H LEU A 13 -0.970 6.590 -7.217 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.413 7.736 -9.070 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.282 5.533 -9.967 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.372 6.651 -10.964 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.304 5.430 -9.774 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.767 3.019 -9.564 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.698 3.976 -8.387 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.497 3.332 -9.841 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.175 3.973 -11.759 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.881 4.325 -12.122 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.671 5.628 -12.186 1.00 0.00 H new ATOM 162 N HIS A 14 -3.766 8.172 -7.417 1.00 0.00 N ATOM 163 CA HIS A 14 -4.982 8.908 -7.088 1.00 0.00 C ATOM 164 C HIS A 14 -4.869 9.556 -5.712 1.00 0.00 C ATOM 165 O HIS A 14 -4.062 9.139 -4.881 1.00 0.00 O ATOM 166 CB HIS A 14 -6.193 7.976 -7.129 1.00 0.00 C ATOM 167 CG HIS A 14 -6.791 7.830 -8.494 1.00 0.00 C ATOM 168 ND1 HIS A 14 -7.108 8.906 -9.296 1.00 0.00 N ATOM 169 CD2 HIS A 14 -7.128 6.725 -9.200 1.00 0.00 C ATOM 170 CE1 HIS A 14 -7.616 8.469 -10.435 1.00 0.00 C ATOM 171 NE2 HIS A 14 -7.638 7.148 -10.402 1.00 0.00 N ATOM 0 H HIS A 14 -3.148 8.002 -6.623 1.00 0.00 H new ATOM 0 HA HIS A 14 -5.114 9.695 -7.830 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.897 6.993 -6.764 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -6.954 8.353 -6.446 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.016 5.700 -8.877 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.955 9.086 -11.254 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.978 6.542 -11.148 1.00 0.00 H new ATOM 180 N THR A 15 -5.684 10.580 -5.477 1.00 0.00 N ATOM 181 CA THR A 15 -5.675 11.287 -4.202 1.00 0.00 C ATOM 182 C THR A 15 -6.926 10.972 -3.390 1.00 0.00 C ATOM 183 O THR A 15 -7.994 11.533 -3.634 1.00 0.00 O ATOM 184 CB THR A 15 -5.580 12.811 -4.406 1.00 0.00 C ATOM 185 OG1 THR A 15 -4.541 13.116 -5.344 1.00 0.00 O ATOM 186 CG2 THR A 15 -5.303 13.517 -3.087 1.00 0.00 C ATOM 0 H THR A 15 -6.359 10.938 -6.153 1.00 0.00 H new ATOM 0 HA THR A 15 -4.795 10.945 -3.657 1.00 0.00 H new ATOM 0 HB THR A 15 -6.535 13.164 -4.795 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.488 14.086 -5.470 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.240 14.592 -3.256 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.110 13.307 -2.385 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.360 13.159 -2.674 1.00 0.00 H new ATOM 194 N TYR A 16 -6.786 10.072 -2.423 1.00 0.00 N ATOM 195 CA TYR A 16 -7.906 9.681 -1.575 1.00 0.00 C ATOM 196 C TYR A 16 -7.718 10.198 -0.152 1.00 0.00 C ATOM 197 O TYR A 16 -6.781 9.808 0.544 1.00 0.00 O ATOM 198 CB TYR A 16 -8.055 8.159 -1.560 1.00 0.00 C ATOM 199 CG TYR A 16 -9.215 7.672 -0.722 1.00 0.00 C ATOM 200 CD1 TYR A 16 -9.056 7.408 0.633 1.00 0.00 C ATOM 201 CD2 TYR A 16 -10.470 7.476 -1.284 1.00 0.00 C ATOM 202 CE1 TYR A 16 -10.113 6.962 1.403 1.00 0.00 C ATOM 203 CE2 TYR A 16 -11.533 7.032 -0.522 1.00 0.00 C ATOM 204 CZ TYR A 16 -11.349 6.776 0.821 1.00 0.00 C ATOM 205 OH TYR A 16 -12.405 6.333 1.584 1.00 0.00 O ATOM 0 H TYR A 16 -5.908 9.600 -2.207 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.812 10.124 -1.987 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.183 7.805 -2.583 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.134 7.716 -1.182 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.089 7.554 1.092 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.617 7.674 -2.335 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.972 6.760 2.455 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.503 6.886 -0.975 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.514 6.918 2.363 1.00 0.00 H new ATOM 215 N SER A 17 -8.618 11.079 0.274 1.00 0.00 N ATOM 216 CA SER A 17 -8.551 11.654 1.613 1.00 0.00 C ATOM 217 C SER A 17 -9.277 10.768 2.621 1.00 0.00 C ATOM 218 O SER A 17 -10.500 10.818 2.741 1.00 0.00 O ATOM 219 CB SER A 17 -9.160 13.057 1.619 1.00 0.00 C ATOM 220 OG SER A 17 -8.605 13.859 0.591 1.00 0.00 O ATOM 0 H SER A 17 -9.402 11.410 -0.288 1.00 0.00 H new ATOM 0 HA SER A 17 -7.502 11.720 1.902 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.240 12.988 1.488 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.986 13.528 2.586 1.00 0.00 H new ATOM 0 HG SER A 17 -9.012 14.750 0.615 1.00 0.00 H new ATOM 226 N ALA A 18 -8.512 9.956 3.343 1.00 0.00 N ATOM 227 CA ALA A 18 -9.080 9.059 4.343 1.00 0.00 C ATOM 228 C ALA A 18 -10.183 9.751 5.136 1.00 0.00 C ATOM 229 O ALA A 18 -10.005 10.867 5.624 1.00 0.00 O ATOM 230 CB ALA A 18 -7.991 8.554 5.278 1.00 0.00 C ATOM 0 H ALA A 18 -7.497 9.901 3.254 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.521 8.208 3.824 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.429 7.886 6.019 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.239 8.015 4.703 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.524 9.400 5.783 1.00 0.00 H new ATOM 236 N HIS A 19 -11.325 9.081 5.261 1.00 0.00 N ATOM 237 CA HIS A 19 -12.458 9.631 5.996 1.00 0.00 C ATOM 238 C HIS A 19 -12.599 8.961 7.359 1.00 0.00 C ATOM 239 O HIS A 19 -13.090 9.567 8.312 1.00 0.00 O ATOM 240 CB HIS A 19 -13.747 9.457 5.193 1.00 0.00 C ATOM 241 CG HIS A 19 -14.049 10.610 4.287 1.00 0.00 C ATOM 242 ND1 HIS A 19 -13.098 11.211 3.490 1.00 0.00 N ATOM 243 CD2 HIS A 19 -15.206 11.273 4.054 1.00 0.00 C ATOM 244 CE1 HIS A 19 -13.656 12.194 2.806 1.00 0.00 C ATOM 245 NE2 HIS A 19 -14.936 12.252 3.130 1.00 0.00 N ATOM 0 H HIS A 19 -11.490 8.157 4.863 1.00 0.00 H new ATOM 0 HA HIS A 19 -12.277 10.695 6.151 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -13.674 8.547 4.597 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -14.580 9.320 5.883 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -12.116 10.939 3.437 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -16.164 11.070 4.510 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -13.152 12.840 2.102 1.00 0.00 H new ATOM 254 N ARG A 20 -12.166 7.707 7.445 1.00 0.00 N ATOM 255 CA ARG A 20 -12.246 6.954 8.690 1.00 0.00 C ATOM 256 C ARG A 20 -10.852 6.623 9.216 1.00 0.00 C ATOM 257 O ARG A 20 -9.860 6.667 8.487 1.00 0.00 O ATOM 258 CB ARG A 20 -13.044 5.666 8.482 1.00 0.00 C ATOM 259 CG ARG A 20 -14.534 5.825 8.739 1.00 0.00 C ATOM 260 CD ARG A 20 -15.258 4.490 8.660 1.00 0.00 C ATOM 261 NE ARG A 20 -16.701 4.658 8.516 1.00 0.00 N ATOM 262 CZ ARG A 20 -17.519 4.897 9.535 1.00 0.00 C ATOM 263 NH1 ARG A 20 -17.037 4.996 10.766 1.00 0.00 N ATOM 264 NH2 ARG A 20 -18.821 5.038 9.323 1.00 0.00 N ATOM 0 H ARG A 20 -11.756 7.191 6.666 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.756 7.574 9.428 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.895 5.317 7.460 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.650 4.894 9.143 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.690 6.267 9.723 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.959 6.514 8.009 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.873 3.919 7.815 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -15.048 3.910 9.559 1.00 0.00 H new ATOM 0 HE ARG A 20 -17.103 4.588 7.581 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -16.036 4.889 10.932 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -17.667 5.180 11.547 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -19.195 4.963 8.377 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -19.448 5.221 10.106 1.00 0.00 H new ATOM 278 N PRO A 21 -10.773 6.282 10.511 1.00 0.00 N ATOM 279 CA PRO A 21 -9.506 5.936 11.162 1.00 0.00 C ATOM 280 C PRO A 21 -8.950 4.602 10.676 1.00 0.00 C ATOM 281 O PRO A 21 -7.919 4.136 11.161 1.00 0.00 O ATOM 282 CB PRO A 21 -9.881 5.851 12.644 1.00 0.00 C ATOM 283 CG PRO A 21 -11.335 5.529 12.649 1.00 0.00 C ATOM 284 CD PRO A 21 -11.914 6.208 11.438 1.00 0.00 C ATOM 0 HA PRO A 21 -8.725 6.665 10.947 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.303 5.081 13.155 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.682 6.792 13.157 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -11.496 4.452 12.607 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -11.811 5.887 13.562 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -12.740 5.637 11.014 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.301 7.198 11.679 1.00 0.00 H new ATOM 292 N GLU A 22 -9.639 3.993 9.716 1.00 0.00 N ATOM 293 CA GLU A 22 -9.212 2.712 9.166 1.00 0.00 C ATOM 294 C GLU A 22 -8.793 2.859 7.706 1.00 0.00 C ATOM 295 O GLU A 22 -8.011 2.061 7.190 1.00 0.00 O ATOM 296 CB GLU A 22 -10.336 1.681 9.284 1.00 0.00 C ATOM 297 CG GLU A 22 -11.554 2.009 8.436 1.00 0.00 C ATOM 298 CD GLU A 22 -12.644 0.961 8.550 1.00 0.00 C ATOM 299 OE1 GLU A 22 -13.121 0.723 9.680 1.00 0.00 O ATOM 300 OE2 GLU A 22 -13.019 0.379 7.512 1.00 0.00 O ATOM 0 H GLU A 22 -10.494 4.366 9.304 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.352 2.368 9.740 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.953 0.703 8.992 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.640 1.605 10.328 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.953 2.977 8.739 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.252 2.101 7.393 1.00 0.00 H new ATOM 307 N GLU A 23 -9.321 3.886 7.045 1.00 0.00 N ATOM 308 CA GLU A 23 -9.003 4.137 5.645 1.00 0.00 C ATOM 309 C GLU A 23 -7.571 4.642 5.494 1.00 0.00 C ATOM 310 O GLU A 23 -6.981 5.161 6.442 1.00 0.00 O ATOM 311 CB GLU A 23 -9.980 5.154 5.051 1.00 0.00 C ATOM 312 CG GLU A 23 -11.353 4.577 4.751 1.00 0.00 C ATOM 313 CD GLU A 23 -12.375 5.646 4.418 1.00 0.00 C ATOM 314 OE1 GLU A 23 -11.969 6.735 3.961 1.00 0.00 O ATOM 315 OE2 GLU A 23 -13.582 5.393 4.614 1.00 0.00 O ATOM 0 H GLU A 23 -9.970 4.556 7.457 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.097 3.196 5.104 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.089 5.988 5.745 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.556 5.558 4.131 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.276 3.881 3.916 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.699 4.005 5.612 1.00 0.00 H new ATOM 322 N LEU A 24 -7.018 4.485 4.296 1.00 0.00 N ATOM 323 CA LEU A 24 -5.655 4.925 4.019 1.00 0.00 C ATOM 324 C LEU A 24 -5.646 6.076 3.019 1.00 0.00 C ATOM 325 O LEU A 24 -6.215 5.972 1.932 1.00 0.00 O ATOM 326 CB LEU A 24 -4.822 3.760 3.481 1.00 0.00 C ATOM 327 CG LEU A 24 -3.315 3.841 3.730 1.00 0.00 C ATOM 328 CD1 LEU A 24 -2.600 2.679 3.057 1.00 0.00 C ATOM 329 CD2 LEU A 24 -2.763 5.169 3.232 1.00 0.00 C ATOM 0 H LEU A 24 -7.492 4.056 3.501 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.217 5.277 4.953 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.194 2.837 3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.989 3.686 2.406 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.139 3.777 4.804 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.529 2.753 3.245 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.975 1.738 3.460 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.783 2.712 1.983 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.690 5.209 3.417 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.950 5.263 2.162 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.253 5.987 3.759 1.00 0.00 H new ATOM 341 N ASP A 25 -4.996 7.172 3.393 1.00 0.00 N ATOM 342 CA ASP A 25 -4.910 8.343 2.527 1.00 0.00 C ATOM 343 C ASP A 25 -4.015 8.064 1.323 1.00 0.00 C ATOM 344 O ASP A 25 -2.801 7.908 1.462 1.00 0.00 O ATOM 345 CB ASP A 25 -4.374 9.544 3.309 1.00 0.00 C ATOM 346 CG ASP A 25 -4.850 9.556 4.748 1.00 0.00 C ATOM 347 OD1 ASP A 25 -4.466 8.642 5.507 1.00 0.00 O ATOM 348 OD2 ASP A 25 -5.608 10.479 5.115 1.00 0.00 O ATOM 0 H ASP A 25 -4.521 7.275 4.290 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.913 8.572 2.166 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.284 9.529 3.290 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.689 10.464 2.817 1.00 0.00 H new ATOM 353 N LEU A 26 -4.622 8.001 0.143 1.00 0.00 N ATOM 354 CA LEU A 26 -3.880 7.740 -1.085 1.00 0.00 C ATOM 355 C LEU A 26 -3.374 9.040 -1.703 1.00 0.00 C ATOM 356 O LEU A 26 -4.084 10.045 -1.723 1.00 0.00 O ATOM 357 CB LEU A 26 -4.763 6.995 -2.088 1.00 0.00 C ATOM 358 CG LEU A 26 -5.488 5.758 -1.556 1.00 0.00 C ATOM 359 CD1 LEU A 26 -6.357 5.141 -2.640 1.00 0.00 C ATOM 360 CD2 LEU A 26 -4.488 4.741 -1.027 1.00 0.00 C ATOM 0 H LEU A 26 -5.626 8.127 0.011 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.019 7.119 -0.836 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.509 7.691 -2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.144 6.693 -2.933 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.134 6.064 -0.733 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.865 4.262 -2.243 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.097 5.869 -2.971 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.733 4.849 -3.484 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.021 3.867 -0.652 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.816 4.439 -1.831 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.909 5.187 -0.218 1.00 0.00 H new ATOM 372 N GLN A 27 -2.145 9.010 -2.207 1.00 0.00 N ATOM 373 CA GLN A 27 -1.545 10.186 -2.826 1.00 0.00 C ATOM 374 C GLN A 27 -1.048 9.866 -4.233 1.00 0.00 C ATOM 375 O GLN A 27 -0.092 9.112 -4.408 1.00 0.00 O ATOM 376 CB GLN A 27 -0.389 10.706 -1.970 1.00 0.00 C ATOM 377 CG GLN A 27 -0.833 11.291 -0.639 1.00 0.00 C ATOM 378 CD GLN A 27 0.132 12.333 -0.109 1.00 0.00 C ATOM 379 OE1 GLN A 27 1.058 12.749 -0.805 1.00 0.00 O ATOM 380 NE2 GLN A 27 -0.080 12.760 1.131 1.00 0.00 N ATOM 0 H GLN A 27 -1.545 8.185 -2.199 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.311 10.959 -2.897 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.310 9.890 -1.784 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.153 11.468 -2.530 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.819 11.740 -0.755 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.932 10.488 0.092 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.860 12.388 1.672 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.537 13.460 1.542 1.00 0.00 H new ATOM 389 N LYS A 28 -1.705 10.446 -5.232 1.00 0.00 N ATOM 390 CA LYS A 28 -1.330 10.224 -6.624 1.00 0.00 C ATOM 391 C LYS A 28 0.187 10.202 -6.782 1.00 0.00 C ATOM 392 O LYS A 28 0.841 11.243 -6.744 1.00 0.00 O ATOM 393 CB LYS A 28 -1.930 11.315 -7.515 1.00 0.00 C ATOM 394 CG LYS A 28 -2.132 10.880 -8.956 1.00 0.00 C ATOM 395 CD LYS A 28 -0.845 10.989 -9.757 1.00 0.00 C ATOM 396 CE LYS A 28 -1.107 10.869 -11.250 1.00 0.00 C ATOM 397 NZ LYS A 28 -1.795 12.073 -11.792 1.00 0.00 N ATOM 0 H LYS A 28 -2.499 11.073 -5.104 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.724 9.255 -6.930 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.889 11.625 -7.100 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.277 12.188 -7.496 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.490 9.851 -8.980 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.903 11.496 -9.418 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.364 11.944 -9.546 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.153 10.207 -9.444 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.162 10.724 -11.774 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.716 9.986 -11.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.730 12.072 -12.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.795 12.059 -11.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.341 12.930 -11.418 1.00 0.00 H new ATOM 411 N GLY A 29 0.741 9.006 -6.961 1.00 0.00 N ATOM 412 CA GLY A 29 2.177 8.871 -7.124 1.00 0.00 C ATOM 413 C GLY A 29 2.872 8.481 -5.835 1.00 0.00 C ATOM 414 O GLY A 29 3.958 8.975 -5.534 1.00 0.00 O ATOM 0 H GLY A 29 0.221 8.129 -6.996 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.384 8.120 -7.886 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.589 9.814 -7.485 1.00 0.00 H new ATOM 418 N GLU A 30 2.244 7.593 -5.071 1.00 0.00 N ATOM 419 CA GLU A 30 2.809 7.139 -3.806 1.00 0.00 C ATOM 420 C GLU A 30 2.965 5.621 -3.793 1.00 0.00 C ATOM 421 O GLU A 30 2.048 4.889 -4.163 1.00 0.00 O ATOM 422 CB GLU A 30 1.925 7.582 -2.638 1.00 0.00 C ATOM 423 CG GLU A 30 0.786 6.622 -2.339 1.00 0.00 C ATOM 424 CD GLU A 30 0.060 6.961 -1.051 1.00 0.00 C ATOM 425 OE1 GLU A 30 0.270 8.076 -0.529 1.00 0.00 O ATOM 426 OE2 GLU A 30 -0.717 6.113 -0.566 1.00 0.00 O ATOM 0 H GLU A 30 1.344 7.174 -5.306 1.00 0.00 H new ATOM 0 HA GLU A 30 3.796 7.589 -3.696 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.542 7.689 -1.746 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.511 8.566 -2.859 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.077 6.637 -3.166 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.179 5.607 -2.274 1.00 0.00 H new ATOM 433 N GLY A 31 4.134 5.155 -3.363 1.00 0.00 N ATOM 434 CA GLY A 31 4.389 3.727 -3.310 1.00 0.00 C ATOM 435 C GLY A 31 3.815 3.082 -2.064 1.00 0.00 C ATOM 436 O GLY A 31 4.318 3.293 -0.960 1.00 0.00 O ATOM 0 H GLY A 31 4.909 5.741 -3.051 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.960 3.251 -4.192 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.464 3.551 -3.344 1.00 0.00 H new ATOM 440 N ILE A 32 2.760 2.294 -2.241 1.00 0.00 N ATOM 441 CA ILE A 32 2.118 1.616 -1.121 1.00 0.00 C ATOM 442 C ILE A 32 2.571 0.163 -1.025 1.00 0.00 C ATOM 443 O ILE A 32 2.766 -0.506 -2.040 1.00 0.00 O ATOM 444 CB ILE A 32 0.583 1.656 -1.245 1.00 0.00 C ATOM 445 CG1 ILE A 32 0.093 3.104 -1.311 1.00 0.00 C ATOM 446 CG2 ILE A 32 -0.061 0.925 -0.076 1.00 0.00 C ATOM 447 CD1 ILE A 32 -1.314 3.241 -1.849 1.00 0.00 C ATOM 0 H ILE A 32 2.332 2.109 -3.148 1.00 0.00 H new ATOM 0 HA ILE A 32 2.416 2.147 -0.217 1.00 0.00 H new ATOM 0 HB ILE A 32 0.293 1.152 -2.167 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.136 3.540 -0.313 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.772 3.681 -1.940 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.146 0.962 -0.177 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.268 -0.114 -0.071 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.233 1.403 0.858 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.595 4.294 -1.868 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.358 2.836 -2.860 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.004 2.692 -1.208 1.00 0.00 H new ATOM 459 N ARG A 33 2.736 -0.319 0.202 1.00 0.00 N ATOM 460 CA ARG A 33 3.166 -1.693 0.432 1.00 0.00 C ATOM 461 C ARG A 33 2.024 -2.532 0.999 1.00 0.00 C ATOM 462 O ARG A 33 1.726 -2.470 2.191 1.00 0.00 O ATOM 463 CB ARG A 33 4.359 -1.724 1.388 1.00 0.00 C ATOM 464 CG ARG A 33 5.253 -2.940 1.208 1.00 0.00 C ATOM 465 CD ARG A 33 6.407 -2.935 2.199 1.00 0.00 C ATOM 466 NE ARG A 33 7.420 -3.932 1.864 1.00 0.00 N ATOM 467 CZ ARG A 33 8.540 -4.103 2.558 1.00 0.00 C ATOM 468 NH1 ARG A 33 8.788 -3.348 3.619 1.00 0.00 N ATOM 469 NH2 ARG A 33 9.414 -5.032 2.191 1.00 0.00 N ATOM 0 H ARG A 33 2.578 0.222 1.053 1.00 0.00 H new ATOM 0 HA ARG A 33 3.466 -2.118 -0.526 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.953 -0.822 1.243 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.992 -1.702 2.414 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.664 -3.848 1.338 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.645 -2.957 0.191 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.864 -1.946 2.218 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.025 -3.129 3.201 1.00 0.00 H new ATOM 0 HE ARG A 33 7.259 -4.530 1.053 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.118 -2.634 3.904 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.649 -3.481 4.150 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.226 -5.615 1.376 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.274 -5.163 2.724 1.00 0.00 H new ATOM 483 N VAL A 34 1.388 -3.317 0.135 1.00 0.00 N ATOM 484 CA VAL A 34 0.280 -4.169 0.549 1.00 0.00 C ATOM 485 C VAL A 34 0.731 -5.195 1.582 1.00 0.00 C ATOM 486 O VAL A 34 1.632 -5.995 1.326 1.00 0.00 O ATOM 487 CB VAL A 34 -0.341 -4.906 -0.653 1.00 0.00 C ATOM 488 CG1 VAL A 34 -1.179 -6.085 -0.182 1.00 0.00 C ATOM 489 CG2 VAL A 34 -1.175 -3.950 -1.492 1.00 0.00 C ATOM 0 H VAL A 34 1.621 -3.380 -0.856 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.471 -3.516 0.994 1.00 0.00 H new ATOM 0 HB VAL A 34 0.466 -5.291 -1.277 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.609 -6.593 -1.045 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.549 -6.781 0.372 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.980 -5.727 0.465 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.606 -4.488 -2.336 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.976 -3.533 -0.881 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.542 -3.143 -1.861 1.00 0.00 H new ATOM 499 N LEU A 35 0.100 -5.167 2.751 1.00 0.00 N ATOM 500 CA LEU A 35 0.436 -6.095 3.824 1.00 0.00 C ATOM 501 C LEU A 35 -0.624 -7.184 3.955 1.00 0.00 C ATOM 502 O LEU A 35 -0.377 -8.347 3.638 1.00 0.00 O ATOM 503 CB LEU A 35 0.578 -5.344 5.149 1.00 0.00 C ATOM 504 CG LEU A 35 1.159 -3.932 5.061 1.00 0.00 C ATOM 505 CD1 LEU A 35 0.597 -3.053 6.168 1.00 0.00 C ATOM 506 CD2 LEU A 35 2.679 -3.975 5.132 1.00 0.00 C ATOM 0 H LEU A 35 -0.647 -4.511 2.979 1.00 0.00 H new ATOM 0 HA LEU A 35 1.387 -6.567 3.577 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.405 -5.282 5.616 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.210 -5.935 5.813 1.00 0.00 H new ATOM 0 HG LEU A 35 0.872 -3.501 4.102 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.022 -2.052 6.089 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.487 -2.995 6.072 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.853 -3.481 7.137 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.075 -2.962 5.068 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.987 -4.426 6.076 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.065 -4.569 4.303 1.00 0.00 H new ATOM 518 N GLY A 36 -1.808 -6.797 4.422 1.00 0.00 N ATOM 519 CA GLY A 36 -2.889 -7.752 4.584 1.00 0.00 C ATOM 520 C GLY A 36 -3.951 -7.612 3.512 1.00 0.00 C ATOM 521 O GLY A 36 -3.899 -6.695 2.691 1.00 0.00 O ATOM 0 H GLY A 36 -2.037 -5.840 4.691 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.483 -8.763 4.559 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.346 -7.616 5.564 1.00 0.00 H new ATOM 525 N LYS A 37 -4.918 -8.523 3.517 1.00 0.00 N ATOM 526 CA LYS A 37 -5.998 -8.499 2.537 1.00 0.00 C ATOM 527 C LYS A 37 -7.355 -8.410 3.227 1.00 0.00 C ATOM 528 O LYS A 37 -7.828 -9.382 3.817 1.00 0.00 O ATOM 529 CB LYS A 37 -5.943 -9.749 1.656 1.00 0.00 C ATOM 530 CG LYS A 37 -6.536 -9.544 0.273 1.00 0.00 C ATOM 531 CD LYS A 37 -6.656 -10.857 -0.483 1.00 0.00 C ATOM 532 CE LYS A 37 -7.994 -11.531 -0.219 1.00 0.00 C ATOM 533 NZ LYS A 37 -8.112 -11.997 1.191 1.00 0.00 N ATOM 0 H LYS A 37 -4.976 -9.288 4.189 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.869 -7.616 1.912 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.905 -10.066 1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.476 -10.559 2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.520 -9.084 0.363 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.911 -8.853 -0.293 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.544 -10.674 -1.552 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.846 -11.524 -0.187 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.802 -10.833 -0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.113 -12.379 -0.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.863 -12.713 1.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.209 -12.413 1.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.347 -11.191 1.805 1.00 0.00 H new ATOM 547 N TYR A 38 -7.979 -7.239 3.147 1.00 0.00 N ATOM 548 CA TYR A 38 -9.282 -7.024 3.764 1.00 0.00 C ATOM 549 C TYR A 38 -10.332 -7.948 3.156 1.00 0.00 C ATOM 550 O TYR A 38 -10.907 -8.789 3.846 1.00 0.00 O ATOM 551 CB TYR A 38 -9.713 -5.565 3.599 1.00 0.00 C ATOM 552 CG TYR A 38 -10.592 -5.062 4.721 1.00 0.00 C ATOM 553 CD1 TYR A 38 -10.057 -4.766 5.969 1.00 0.00 C ATOM 554 CD2 TYR A 38 -11.957 -4.885 4.535 1.00 0.00 C ATOM 555 CE1 TYR A 38 -10.856 -4.307 6.998 1.00 0.00 C ATOM 556 CE2 TYR A 38 -12.764 -4.425 5.558 1.00 0.00 C ATOM 557 CZ TYR A 38 -12.208 -4.138 6.788 1.00 0.00 C ATOM 558 OH TYR A 38 -13.009 -3.681 7.809 1.00 0.00 O ATOM 0 H TYR A 38 -7.603 -6.425 2.661 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.195 -7.253 4.826 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.824 -4.937 3.536 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.247 -5.457 2.655 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.998 -4.897 6.137 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -12.395 -5.111 3.574 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.424 -4.082 7.962 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -13.823 -4.291 5.396 1.00 0.00 H new ATOM 0 HH TYR A 38 -13.935 -3.617 7.495 1.00 0.00 H new ATOM 568 N GLN A 39 -10.576 -7.785 1.860 1.00 0.00 N ATOM 569 CA GLN A 39 -11.557 -8.604 1.159 1.00 0.00 C ATOM 570 C GLN A 39 -11.550 -8.301 -0.336 1.00 0.00 C ATOM 571 O GLN A 39 -10.858 -7.391 -0.792 1.00 0.00 O ATOM 572 CB GLN A 39 -12.955 -8.367 1.733 1.00 0.00 C ATOM 573 CG GLN A 39 -13.518 -6.991 1.414 1.00 0.00 C ATOM 574 CD GLN A 39 -15.031 -6.944 1.508 1.00 0.00 C ATOM 575 OE1 GLN A 39 -15.591 -6.213 2.325 1.00 0.00 O ATOM 576 NE2 GLN A 39 -15.701 -7.725 0.669 1.00 0.00 N ATOM 0 H GLN A 39 -10.108 -7.093 1.274 1.00 0.00 H new ATOM 0 HA GLN A 39 -11.287 -9.650 1.301 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -13.632 -9.127 1.343 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -12.921 -8.495 2.815 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -13.092 -6.260 2.101 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -13.211 -6.701 0.409 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -15.196 -8.315 0.008 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -16.721 -7.735 0.685 1.00 0.00 H new ATOM 585 N ASP A 40 -12.324 -9.070 -1.094 1.00 0.00 N ATOM 586 CA ASP A 40 -12.408 -8.884 -2.538 1.00 0.00 C ATOM 587 C ASP A 40 -12.716 -7.430 -2.881 1.00 0.00 C ATOM 588 O ASP A 40 -13.858 -6.985 -2.776 1.00 0.00 O ATOM 589 CB ASP A 40 -13.481 -9.799 -3.130 1.00 0.00 C ATOM 590 CG ASP A 40 -12.929 -11.151 -3.538 1.00 0.00 C ATOM 591 OD1 ASP A 40 -12.422 -11.267 -4.673 1.00 0.00 O ATOM 592 OD2 ASP A 40 -13.002 -12.092 -2.720 1.00 0.00 O ATOM 0 H ASP A 40 -12.902 -9.828 -0.732 1.00 0.00 H new ATOM 0 HA ASP A 40 -11.442 -9.144 -2.970 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -14.277 -9.941 -2.399 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -13.928 -9.315 -3.999 1.00 0.00 H new ATOM 597 N GLY A 41 -11.687 -6.693 -3.291 1.00 0.00 N ATOM 598 CA GLY A 41 -11.868 -5.296 -3.642 1.00 0.00 C ATOM 599 C GLY A 41 -11.151 -4.361 -2.688 1.00 0.00 C ATOM 600 O GLY A 41 -10.756 -3.259 -3.069 1.00 0.00 O ATOM 0 H GLY A 41 -10.732 -7.039 -3.386 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.501 -5.128 -4.655 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.932 -5.060 -3.646 1.00 0.00 H new ATOM 604 N TRP A 42 -10.984 -4.800 -1.446 1.00 0.00 N ATOM 605 CA TRP A 42 -10.311 -3.993 -0.434 1.00 0.00 C ATOM 606 C TRP A 42 -9.047 -4.686 0.062 1.00 0.00 C ATOM 607 O TRP A 42 -9.047 -5.891 0.317 1.00 0.00 O ATOM 608 CB TRP A 42 -11.253 -3.721 0.740 1.00 0.00 C ATOM 609 CG TRP A 42 -12.376 -2.789 0.397 1.00 0.00 C ATOM 610 CD1 TRP A 42 -13.640 -3.135 0.013 1.00 0.00 C ATOM 611 CD2 TRP A 42 -12.334 -1.358 0.406 1.00 0.00 C ATOM 612 NE1 TRP A 42 -14.387 -2.005 -0.217 1.00 0.00 N ATOM 613 CE2 TRP A 42 -13.609 -0.902 0.017 1.00 0.00 C ATOM 614 CE3 TRP A 42 -11.345 -0.417 0.705 1.00 0.00 C ATOM 615 CZ2 TRP A 42 -13.917 0.453 -0.080 1.00 0.00 C ATOM 616 CZ3 TRP A 42 -11.652 0.927 0.609 1.00 0.00 C ATOM 617 CH2 TRP A 42 -12.930 1.352 0.220 1.00 0.00 C ATOM 0 H TRP A 42 -11.305 -5.710 -1.115 1.00 0.00 H new ATOM 0 HA TRP A 42 -10.028 -3.045 -0.890 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.669 -4.666 1.090 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -10.680 -3.300 1.566 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -14.000 -4.148 -0.094 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -15.363 -1.990 -0.514 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -10.358 -0.735 1.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -14.900 0.782 -0.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -10.895 1.662 0.837 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -13.140 2.410 0.156 1.00 0.00 H new ATOM 628 N LEU A 43 -7.971 -3.918 0.197 1.00 0.00 N ATOM 629 CA LEU A 43 -6.699 -4.458 0.664 1.00 0.00 C ATOM 630 C LEU A 43 -6.052 -3.525 1.682 1.00 0.00 C ATOM 631 O LEU A 43 -6.286 -2.317 1.670 1.00 0.00 O ATOM 632 CB LEU A 43 -5.752 -4.678 -0.517 1.00 0.00 C ATOM 633 CG LEU A 43 -6.386 -5.240 -1.790 1.00 0.00 C ATOM 634 CD1 LEU A 43 -5.450 -5.062 -2.976 1.00 0.00 C ATOM 635 CD2 LEU A 43 -6.743 -6.707 -1.606 1.00 0.00 C ATOM 0 H LEU A 43 -7.954 -2.919 -0.010 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.895 -5.415 1.149 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.279 -3.726 -0.760 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.959 -5.356 -0.200 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.303 -4.686 -1.991 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.918 -5.468 -3.873 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.245 -4.001 -3.122 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.515 -5.589 -2.784 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.193 -7.090 -2.522 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.841 -7.275 -1.380 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.451 -6.809 -0.784 1.00 0.00 H new ATOM 647 N LYS A 44 -5.236 -4.094 2.563 1.00 0.00 N ATOM 648 CA LYS A 44 -4.551 -3.315 3.587 1.00 0.00 C ATOM 649 C LYS A 44 -3.067 -3.175 3.264 1.00 0.00 C ATOM 650 O LYS A 44 -2.366 -4.169 3.080 1.00 0.00 O ATOM 651 CB LYS A 44 -4.726 -3.971 4.959 1.00 0.00 C ATOM 652 CG LYS A 44 -3.824 -3.386 6.032 1.00 0.00 C ATOM 653 CD LYS A 44 -4.139 -3.964 7.401 1.00 0.00 C ATOM 654 CE LYS A 44 -3.718 -3.019 8.516 1.00 0.00 C ATOM 655 NZ LYS A 44 -3.954 -3.610 9.863 1.00 0.00 N ATOM 0 H LYS A 44 -5.033 -5.093 2.588 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.995 -2.320 3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.765 -3.867 5.273 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.526 -5.039 4.870 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.782 -3.587 5.782 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.942 -2.303 6.057 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.208 -4.163 7.476 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.628 -4.919 7.520 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.661 -2.776 8.406 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.271 -2.084 8.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.654 -2.935 10.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.966 -3.819 9.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.406 -4.489 9.957 1.00 0.00 H new ATOM 669 N GLY A 45 -2.594 -1.934 3.197 1.00 0.00 N ATOM 670 CA GLY A 45 -1.196 -1.689 2.897 1.00 0.00 C ATOM 671 C GLY A 45 -0.650 -0.479 3.629 1.00 0.00 C ATOM 672 O GLY A 45 -1.411 0.334 4.155 1.00 0.00 O ATOM 0 H GLY A 45 -3.154 -1.095 3.345 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.610 -2.568 3.166 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.078 -1.544 1.823 1.00 0.00 H new ATOM 676 N LEU A 46 0.673 -0.358 3.665 1.00 0.00 N ATOM 677 CA LEU A 46 1.321 0.761 4.340 1.00 0.00 C ATOM 678 C LEU A 46 1.971 1.702 3.331 1.00 0.00 C ATOM 679 O LEU A 46 2.980 1.365 2.712 1.00 0.00 O ATOM 680 CB LEU A 46 2.372 0.247 5.326 1.00 0.00 C ATOM 681 CG LEU A 46 3.322 1.298 5.901 1.00 0.00 C ATOM 682 CD1 LEU A 46 4.437 1.606 4.914 1.00 0.00 C ATOM 683 CD2 LEU A 46 2.561 2.566 6.262 1.00 0.00 C ATOM 0 H LEU A 46 1.318 -1.021 3.235 1.00 0.00 H new ATOM 0 HA LEU A 46 0.558 1.315 4.887 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.857 -0.240 6.154 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.967 -0.517 4.826 1.00 0.00 H new ATOM 0 HG LEU A 46 3.770 0.896 6.810 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.103 2.356 5.340 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.000 0.696 4.706 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.008 1.987 3.987 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.254 3.302 6.670 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.085 2.971 5.369 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.799 2.334 7.006 1.00 0.00 H new ATOM 695 N SER A 47 1.387 2.886 3.173 1.00 0.00 N ATOM 696 CA SER A 47 1.908 3.877 2.238 1.00 0.00 C ATOM 697 C SER A 47 3.364 4.206 2.552 1.00 0.00 C ATOM 698 O SER A 47 3.676 4.746 3.614 1.00 0.00 O ATOM 699 CB SER A 47 1.063 5.151 2.289 1.00 0.00 C ATOM 700 OG SER A 47 1.427 6.046 1.253 1.00 0.00 O ATOM 0 H SER A 47 0.553 3.182 3.680 1.00 0.00 H new ATOM 0 HA SER A 47 1.857 3.456 1.234 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.007 4.895 2.198 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.191 5.638 3.256 1.00 0.00 H new ATOM 0 HG SER A 47 1.269 6.968 1.546 1.00 0.00 H new ATOM 706 N LEU A 48 4.252 3.876 1.620 1.00 0.00 N ATOM 707 CA LEU A 48 5.677 4.137 1.796 1.00 0.00 C ATOM 708 C LEU A 48 5.982 5.623 1.640 1.00 0.00 C ATOM 709 O LEU A 48 7.095 6.072 1.920 1.00 0.00 O ATOM 710 CB LEU A 48 6.491 3.328 0.784 1.00 0.00 C ATOM 711 CG LEU A 48 6.164 1.837 0.698 1.00 0.00 C ATOM 712 CD1 LEU A 48 6.733 1.239 -0.580 1.00 0.00 C ATOM 713 CD2 LEU A 48 6.700 1.102 1.918 1.00 0.00 C ATOM 0 H LEU A 48 4.011 3.428 0.736 1.00 0.00 H new ATOM 0 HA LEU A 48 5.956 3.833 2.805 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.347 3.768 -0.203 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.548 3.434 1.030 1.00 0.00 H new ATOM 0 HG LEU A 48 5.080 1.723 0.677 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.491 0.177 -0.624 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.301 1.746 -1.443 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.816 1.365 -0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.458 0.042 1.840 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.782 1.224 1.970 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.245 1.512 2.819 1.00 0.00 H new ATOM 725 N LEU A 49 4.988 6.382 1.193 1.00 0.00 N ATOM 726 CA LEU A 49 5.149 7.819 1.001 1.00 0.00 C ATOM 727 C LEU A 49 4.856 8.577 2.293 1.00 0.00 C ATOM 728 O LEU A 49 5.716 9.283 2.820 1.00 0.00 O ATOM 729 CB LEU A 49 4.225 8.312 -0.113 1.00 0.00 C ATOM 730 CG LEU A 49 4.251 9.815 -0.392 1.00 0.00 C ATOM 731 CD1 LEU A 49 3.930 10.094 -1.852 1.00 0.00 C ATOM 732 CD2 LEU A 49 3.274 10.544 0.520 1.00 0.00 C ATOM 0 H LEU A 49 4.062 6.026 0.957 1.00 0.00 H new ATOM 0 HA LEU A 49 6.184 8.009 0.716 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.486 7.788 -1.032 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.203 8.027 0.137 1.00 0.00 H new ATOM 0 HG LEU A 49 5.255 10.185 -0.186 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.953 11.169 -2.031 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.668 9.604 -2.487 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.938 9.709 -2.086 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.306 11.613 0.307 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.265 10.169 0.346 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.550 10.373 1.560 1.00 0.00 H new ATOM 744 N THR A 50 3.636 8.423 2.799 1.00 0.00 N ATOM 745 CA THR A 50 3.230 9.091 4.029 1.00 0.00 C ATOM 746 C THR A 50 3.629 8.277 5.254 1.00 0.00 C ATOM 747 O THR A 50 4.152 8.819 6.228 1.00 0.00 O ATOM 748 CB THR A 50 1.709 9.333 4.060 1.00 0.00 C ATOM 749 OG1 THR A 50 1.018 8.169 3.594 1.00 0.00 O ATOM 750 CG2 THR A 50 1.333 10.530 3.201 1.00 0.00 C ATOM 0 H THR A 50 2.913 7.842 2.376 1.00 0.00 H new ATOM 0 HA THR A 50 3.744 10.052 4.052 1.00 0.00 H new ATOM 0 HB THR A 50 1.418 9.540 5.090 1.00 0.00 H new ATOM 0 HG1 THR A 50 0.052 8.331 3.618 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.254 10.681 3.239 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.837 11.420 3.577 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.638 10.348 2.170 1.00 0.00 H new ATOM 758 N GLY A 51 3.380 6.972 5.200 1.00 0.00 N ATOM 759 CA GLY A 51 3.721 6.105 6.312 1.00 0.00 C ATOM 760 C GLY A 51 2.506 5.694 7.120 1.00 0.00 C ATOM 761 O GLY A 51 2.626 5.322 8.288 1.00 0.00 O ATOM 0 H GLY A 51 2.948 6.500 4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.221 5.213 5.934 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.431 6.616 6.963 1.00 0.00 H new ATOM 765 N ARG A 52 1.333 5.763 6.500 1.00 0.00 N ATOM 766 CA ARG A 52 0.091 5.399 7.170 1.00 0.00 C ATOM 767 C ARG A 52 -0.408 4.040 6.688 1.00 0.00 C ATOM 768 O ARG A 52 -0.144 3.635 5.555 1.00 0.00 O ATOM 769 CB ARG A 52 -0.978 6.464 6.924 1.00 0.00 C ATOM 770 CG ARG A 52 -0.468 7.887 7.080 1.00 0.00 C ATOM 771 CD ARG A 52 -0.183 8.220 8.536 1.00 0.00 C ATOM 772 NE ARG A 52 -1.348 7.995 9.387 1.00 0.00 N ATOM 773 CZ ARG A 52 -1.271 7.764 10.693 1.00 0.00 C ATOM 774 NH1 ARG A 52 -0.090 7.727 11.294 1.00 0.00 N ATOM 775 NH2 ARG A 52 -2.377 7.569 11.400 1.00 0.00 N ATOM 0 H ARG A 52 1.217 6.068 5.534 1.00 0.00 H new ATOM 0 HA ARG A 52 0.290 5.335 8.240 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.378 6.339 5.918 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.804 6.305 7.618 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.441 8.016 6.492 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.206 8.585 6.684 1.00 0.00 H new ATOM 0 HD2 ARG A 52 0.648 7.611 8.891 1.00 0.00 H new ATOM 0 HD3 ARG A 52 0.128 9.262 8.615 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.272 8.016 8.955 1.00 0.00 H new ATOM 0 HH11 ARG A 52 0.762 7.876 10.754 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -0.033 7.549 12.297 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.287 7.596 10.941 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.317 7.392 12.403 1.00 0.00 H new ATOM 789 N THR A 53 -1.132 3.339 7.555 1.00 0.00 N ATOM 790 CA THR A 53 -1.667 2.026 7.219 1.00 0.00 C ATOM 791 C THR A 53 -3.190 2.023 7.273 1.00 0.00 C ATOM 792 O THR A 53 -3.786 2.344 8.300 1.00 0.00 O ATOM 793 CB THR A 53 -1.129 0.940 8.170 1.00 0.00 C ATOM 794 OG1 THR A 53 0.282 1.102 8.350 1.00 0.00 O ATOM 795 CG2 THR A 53 -1.419 -0.450 7.623 1.00 0.00 C ATOM 0 H THR A 53 -1.361 3.659 8.496 1.00 0.00 H new ATOM 0 HA THR A 53 -1.342 1.803 6.203 1.00 0.00 H new ATOM 0 HB THR A 53 -1.632 1.048 9.131 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.616 0.409 8.957 1.00 0.00 H new ATOM 0 HG21 THR A 53 -1.030 -1.200 8.311 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.496 -0.581 7.514 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.939 -0.566 6.651 1.00 0.00 H new ATOM 803 N GLY A 54 -3.817 1.656 6.158 1.00 0.00 N ATOM 804 CA GLY A 54 -5.266 1.618 6.100 1.00 0.00 C ATOM 805 C GLY A 54 -5.778 0.690 5.016 1.00 0.00 C ATOM 806 O GLY A 54 -5.005 -0.047 4.404 1.00 0.00 O ATOM 0 H GLY A 54 -3.346 1.385 5.295 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.657 1.295 7.065 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.646 2.624 5.922 1.00 0.00 H new ATOM 810 N ILE A 55 -7.085 0.726 4.779 1.00 0.00 N ATOM 811 CA ILE A 55 -7.699 -0.118 3.761 1.00 0.00 C ATOM 812 C ILE A 55 -8.056 0.690 2.518 1.00 0.00 C ATOM 813 O ILE A 55 -8.817 1.655 2.589 1.00 0.00 O ATOM 814 CB ILE A 55 -8.970 -0.808 4.293 1.00 0.00 C ATOM 815 CG1 ILE A 55 -9.886 0.215 4.968 1.00 0.00 C ATOM 816 CG2 ILE A 55 -8.602 -1.920 5.264 1.00 0.00 C ATOM 817 CD1 ILE A 55 -11.220 -0.358 5.395 1.00 0.00 C ATOM 0 H ILE A 55 -7.739 1.330 5.277 1.00 0.00 H new ATOM 0 HA ILE A 55 -6.964 -0.879 3.498 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.506 -1.249 3.453 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.379 0.624 5.842 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -10.059 1.044 4.282 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.510 -2.398 5.631 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -7.984 -2.659 4.754 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -8.048 -1.501 6.104 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.817 0.423 5.866 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -11.748 -0.742 4.522 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -11.057 -1.168 6.105 1.00 0.00 H new ATOM 829 N PHE A 56 -7.501 0.288 1.379 1.00 0.00 N ATOM 830 CA PHE A 56 -7.761 0.974 0.119 1.00 0.00 C ATOM 831 C PHE A 56 -8.283 0.000 -0.933 1.00 0.00 C ATOM 832 O PHE A 56 -8.039 -1.206 -0.875 1.00 0.00 O ATOM 833 CB PHE A 56 -6.488 1.655 -0.387 1.00 0.00 C ATOM 834 CG PHE A 56 -5.271 0.777 -0.319 1.00 0.00 C ATOM 835 CD1 PHE A 56 -5.095 -0.259 -1.222 1.00 0.00 C ATOM 836 CD2 PHE A 56 -4.303 0.988 0.650 1.00 0.00 C ATOM 837 CE1 PHE A 56 -3.977 -1.068 -1.162 1.00 0.00 C ATOM 838 CE2 PHE A 56 -3.181 0.182 0.715 1.00 0.00 C ATOM 839 CZ PHE A 56 -3.019 -0.848 -0.191 1.00 0.00 C ATOM 0 H PHE A 56 -6.869 -0.509 1.303 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.524 1.732 0.297 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.640 1.972 -1.419 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -6.310 2.556 0.200 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -5.841 -0.436 -1.982 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.426 1.791 1.362 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.852 -1.871 -1.873 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.432 0.358 1.473 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.145 -1.480 -0.140 1.00 0.00 H new ATOM 849 N PRO A 57 -9.020 0.533 -1.919 1.00 0.00 N ATOM 850 CA PRO A 57 -9.593 -0.271 -3.003 1.00 0.00 C ATOM 851 C PRO A 57 -8.527 -0.802 -3.955 1.00 0.00 C ATOM 852 O PRO A 57 -7.740 -0.037 -4.511 1.00 0.00 O ATOM 853 CB PRO A 57 -10.513 0.715 -3.727 1.00 0.00 C ATOM 854 CG PRO A 57 -9.938 2.057 -3.432 1.00 0.00 C ATOM 855 CD PRO A 57 -9.352 1.962 -2.051 1.00 0.00 C ATOM 0 HA PRO A 57 -10.106 -1.156 -2.627 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -10.535 0.521 -4.799 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -11.539 0.636 -3.367 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -9.174 2.323 -4.163 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -10.706 2.829 -3.478 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -8.468 2.591 -1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -10.064 2.281 -1.290 1.00 0.00 H new ATOM 863 N SER A 58 -8.508 -2.119 -4.139 1.00 0.00 N ATOM 864 CA SER A 58 -7.536 -2.753 -5.023 1.00 0.00 C ATOM 865 C SER A 58 -7.564 -2.116 -6.408 1.00 0.00 C ATOM 866 O SER A 58 -6.539 -2.029 -7.085 1.00 0.00 O ATOM 867 CB SER A 58 -7.818 -4.253 -5.133 1.00 0.00 C ATOM 868 OG SER A 58 -8.891 -4.506 -6.023 1.00 0.00 O ATOM 0 H SER A 58 -9.154 -2.767 -3.688 1.00 0.00 H new ATOM 0 HA SER A 58 -6.544 -2.607 -4.596 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.923 -4.770 -5.481 1.00 0.00 H new ATOM 0 HB3 SER A 58 -8.056 -4.655 -4.148 1.00 0.00 H new ATOM 0 HG SER A 58 -9.050 -5.471 -6.077 1.00 0.00 H new ATOM 874 N ASP A 59 -8.745 -1.671 -6.824 1.00 0.00 N ATOM 875 CA ASP A 59 -8.909 -1.041 -8.129 1.00 0.00 C ATOM 876 C ASP A 59 -8.027 0.199 -8.247 1.00 0.00 C ATOM 877 O ASP A 59 -7.587 0.558 -9.340 1.00 0.00 O ATOM 878 CB ASP A 59 -10.373 -0.664 -8.357 1.00 0.00 C ATOM 879 CG ASP A 59 -11.171 -1.792 -8.980 1.00 0.00 C ATOM 880 OD1 ASP A 59 -10.923 -2.962 -8.621 1.00 0.00 O ATOM 881 OD2 ASP A 59 -12.044 -1.506 -9.826 1.00 0.00 O ATOM 0 H ASP A 59 -9.603 -1.735 -6.276 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.604 -1.757 -8.892 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -10.826 -0.385 -7.406 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.423 0.213 -9.003 1.00 0.00 H new ATOM 886 N TYR A 60 -7.774 0.849 -7.117 1.00 0.00 N ATOM 887 CA TYR A 60 -6.948 2.050 -7.094 1.00 0.00 C ATOM 888 C TYR A 60 -5.469 1.697 -7.218 1.00 0.00 C ATOM 889 O TYR A 60 -4.667 2.493 -7.706 1.00 0.00 O ATOM 890 CB TYR A 60 -7.190 2.837 -5.805 1.00 0.00 C ATOM 891 CG TYR A 60 -8.380 3.767 -5.878 1.00 0.00 C ATOM 892 CD1 TYR A 60 -9.632 3.298 -6.254 1.00 0.00 C ATOM 893 CD2 TYR A 60 -8.251 5.116 -5.568 1.00 0.00 C ATOM 894 CE1 TYR A 60 -10.721 4.145 -6.323 1.00 0.00 C ATOM 895 CE2 TYR A 60 -9.335 5.970 -5.633 1.00 0.00 C ATOM 896 CZ TYR A 60 -10.568 5.480 -6.011 1.00 0.00 C ATOM 897 OH TYR A 60 -11.651 6.327 -6.076 1.00 0.00 O ATOM 0 H TYR A 60 -8.129 0.564 -6.204 1.00 0.00 H new ATOM 0 HA TYR A 60 -7.228 2.668 -7.947 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -7.337 2.136 -4.983 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.298 3.419 -5.572 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.756 2.253 -6.497 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -7.287 5.503 -5.271 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -11.687 3.764 -6.620 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -9.218 7.016 -5.389 1.00 0.00 H new ATOM 0 HH TYR A 60 -11.374 7.233 -5.824 1.00 0.00 H new ATOM 907 N VAL A 61 -5.115 0.495 -6.772 1.00 0.00 N ATOM 908 CA VAL A 61 -3.734 0.034 -6.834 1.00 0.00 C ATOM 909 C VAL A 61 -3.576 -1.094 -7.848 1.00 0.00 C ATOM 910 O VAL A 61 -4.559 -1.587 -8.401 1.00 0.00 O ATOM 911 CB VAL A 61 -3.244 -0.455 -5.458 1.00 0.00 C ATOM 912 CG1 VAL A 61 -3.216 0.694 -4.462 1.00 0.00 C ATOM 913 CG2 VAL A 61 -4.122 -1.589 -4.952 1.00 0.00 C ATOM 0 H VAL A 61 -5.766 -0.176 -6.364 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.129 0.886 -7.145 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.228 -0.834 -5.567 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.867 0.329 -3.496 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.541 1.471 -4.822 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.219 1.106 -4.354 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.761 -1.922 -3.979 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.150 -1.239 -4.858 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.085 -2.420 -5.656 1.00 0.00 H new