USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 THR OG1 : rot -38:sc= 1.17 USER MOD Set 1.2: A 10 SER OG : rot 161:sc= -0.0891 USER MOD Single : A 4 GLN : amide:sc= -1.41 K(o=-1.4,f=-4.8!) USER MOD Single : A 9 ASN : amide:sc= -5.8! C(o=-5.8!,f=-15!) USER MOD Single : A 11 ASN : amide:sc= -0.206 K(o=-0.21,f=-2!) USER MOD Single : A 16 HIS : no HD1:sc= -3.54! C(o=-3.5!,f=-4!) USER MOD Single : A 21 TYR OH : rot 30:sc= -1.6 USER MOD Single : A 22 ASN :FLIP amide:sc= -1.29! C(o=-3.2!,f=-1.3!) USER MOD Single : A 23 ASN :FLIP amide:sc= 1.05 F(o=-0.044,f=1.1) USER MOD Single : A 24 HIS : no HD1:sc= -0.177 X(o=-0.18,f=-0.65) USER MOD Single : A 25 ASN : amide:sc= -1.72! C(o=-1.7!,f=-2.3!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.237 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 82:sc= -2.15! USER MOD Single : A 44 THR OG1 : rot 160:sc= 0.281 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -0.528 K(o=-0.53,f=-3.1) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.157 X(o=-0.16,f=-0.012) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -1.082 -3.416 -9.559 1.00 0.00 N ATOM 39 CA VAL A 3 -0.334 -3.864 -8.350 1.00 0.00 C ATOM 40 C VAL A 3 -1.215 -4.779 -7.496 1.00 0.00 C ATOM 41 O VAL A 3 -2.033 -4.322 -6.723 1.00 0.00 O ATOM 42 CB VAL A 3 -0.004 -2.578 -7.594 1.00 0.00 C ATOM 43 CG1 VAL A 3 0.995 -2.888 -6.479 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.611 -1.562 -8.559 1.00 0.00 C ATOM 0 HA VAL A 3 0.563 -4.431 -8.602 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.916 -2.164 -7.164 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.232 -1.972 -5.938 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.559 -3.613 -5.791 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.907 -3.300 -6.912 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.846 -0.644 -8.020 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.524 -1.975 -8.989 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.099 -1.342 -9.357 1.00 0.00 H new ATOM 54 N GLN A 4 -1.054 -6.068 -7.626 1.00 0.00 N ATOM 55 CA GLN A 4 -1.890 -7.006 -6.822 1.00 0.00 C ATOM 56 C GLN A 4 -1.203 -7.325 -5.491 1.00 0.00 C ATOM 57 O GLN A 4 -0.024 -7.092 -5.316 1.00 0.00 O ATOM 58 CB GLN A 4 -2.006 -8.268 -7.680 1.00 0.00 C ATOM 59 CG GLN A 4 -3.366 -8.928 -7.435 1.00 0.00 C ATOM 60 CD GLN A 4 -4.115 -9.060 -8.763 1.00 0.00 C ATOM 61 OE1 GLN A 4 -3.578 -8.753 -9.810 1.00 0.00 O ATOM 62 NE2 GLN A 4 -5.343 -9.505 -8.767 1.00 0.00 N ATOM 0 H GLN A 4 -0.382 -6.511 -8.252 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.866 -6.584 -6.581 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -1.897 -8.015 -8.735 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.203 -8.963 -7.434 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.229 -9.910 -6.983 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.950 -8.333 -6.733 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.795 -9.763 -7.890 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.850 -9.595 -9.647 1.00 0.00 H new ATOM 71 N THR A 5 -1.939 -7.853 -4.554 1.00 0.00 N ATOM 72 CA THR A 5 -1.341 -8.187 -3.229 1.00 0.00 C ATOM 73 C THR A 5 -2.040 -9.411 -2.635 1.00 0.00 C ATOM 74 O THR A 5 -3.223 -9.614 -2.825 1.00 0.00 O ATOM 75 CB THR A 5 -1.593 -6.954 -2.358 1.00 0.00 C ATOM 76 OG1 THR A 5 -2.958 -6.927 -1.966 1.00 0.00 O ATOM 77 CG2 THR A 5 -1.262 -5.688 -3.150 1.00 0.00 C ATOM 0 H THR A 5 -2.932 -8.069 -4.648 1.00 0.00 H new ATOM 0 HA THR A 5 -0.280 -8.425 -3.301 1.00 0.00 H new ATOM 0 HB THR A 5 -0.959 -6.999 -1.472 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.518 -7.231 -2.710 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.442 -4.812 -2.527 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.214 -5.710 -3.450 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.893 -5.639 -4.037 1.00 0.00 H new ATOM 85 N ARG A 6 -1.321 -10.230 -1.920 1.00 0.00 N ATOM 86 CA ARG A 6 -1.951 -11.439 -1.318 1.00 0.00 C ATOM 87 C ARG A 6 -1.138 -11.915 -0.110 1.00 0.00 C ATOM 88 O ARG A 6 -0.384 -12.864 -0.195 1.00 0.00 O ATOM 89 CB ARG A 6 -1.925 -12.490 -2.428 1.00 0.00 C ATOM 90 CG ARG A 6 -3.228 -13.291 -2.401 1.00 0.00 C ATOM 91 CD ARG A 6 -2.965 -14.708 -2.916 1.00 0.00 C ATOM 92 NE ARG A 6 -4.164 -15.048 -3.734 1.00 0.00 N ATOM 93 CZ ARG A 6 -4.233 -16.200 -4.344 1.00 0.00 C ATOM 94 NH1 ARG A 6 -3.159 -16.928 -4.485 1.00 0.00 N ATOM 95 NH2 ARG A 6 -5.376 -16.625 -4.811 1.00 0.00 N ATOM 0 H ARG A 6 -0.326 -10.115 -1.726 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.963 -11.244 -0.962 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.802 -12.008 -3.398 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.073 -13.156 -2.293 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.623 -13.329 -1.386 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.981 -12.802 -3.019 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.055 -14.748 -3.514 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.837 -15.410 -2.092 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.931 -14.380 -3.817 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.267 -16.597 -4.119 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.212 -17.828 -4.962 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.216 -16.057 -4.699 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.429 -17.525 -5.288 1.00 0.00 H new ATOM 109 N GLY A 7 -1.286 -11.266 1.013 1.00 0.00 N ATOM 110 CA GLY A 7 -0.523 -11.687 2.219 1.00 0.00 C ATOM 111 C GLY A 7 -0.532 -10.556 3.250 1.00 0.00 C ATOM 112 O GLY A 7 -0.467 -10.790 4.440 1.00 0.00 O ATOM 0 H GLY A 7 -1.902 -10.464 1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.966 -12.587 2.647 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.502 -11.936 1.945 1.00 0.00 H new ATOM 116 N GLY A 8 -0.614 -9.333 2.805 1.00 0.00 N ATOM 117 CA GLY A 8 -0.629 -8.192 3.764 1.00 0.00 C ATOM 118 C GLY A 8 -1.849 -8.319 4.678 1.00 0.00 C ATOM 119 O GLY A 8 -2.039 -9.320 5.339 1.00 0.00 O ATOM 0 H GLY A 8 -0.671 -9.074 1.820 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.286 -8.188 4.357 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.662 -7.247 3.222 1.00 0.00 H new ATOM 123 N ASN A 9 -2.680 -7.315 4.719 1.00 0.00 N ATOM 124 CA ASN A 9 -3.888 -7.391 5.590 1.00 0.00 C ATOM 125 C ASN A 9 -5.143 -7.584 4.733 1.00 0.00 C ATOM 126 O ASN A 9 -6.223 -7.818 5.238 1.00 0.00 O ATOM 127 CB ASN A 9 -3.934 -6.052 6.328 1.00 0.00 C ATOM 128 CG ASN A 9 -2.608 -5.825 7.056 1.00 0.00 C ATOM 129 OD1 ASN A 9 -1.629 -6.490 6.781 1.00 0.00 O ATOM 130 ND2 ASN A 9 -2.535 -4.907 7.979 1.00 0.00 N ATOM 0 H ASN A 9 -2.577 -6.449 4.190 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.847 -8.231 6.284 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -4.117 -5.242 5.622 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.758 -6.046 7.041 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.656 -4.747 8.471 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.357 -4.349 8.209 1.00 0.00 H new ATOM 137 N SER A 10 -5.002 -7.496 3.441 1.00 0.00 N ATOM 138 CA SER A 10 -6.180 -7.679 2.544 1.00 0.00 C ATOM 139 C SER A 10 -6.452 -9.170 2.326 1.00 0.00 C ATOM 140 O SER A 10 -7.469 -9.558 1.788 1.00 0.00 O ATOM 141 CB SER A 10 -5.792 -6.997 1.230 1.00 0.00 C ATOM 142 OG SER A 10 -4.407 -7.193 0.987 1.00 0.00 O ATOM 0 H SER A 10 -4.121 -7.305 2.965 1.00 0.00 H new ATOM 0 HA SER A 10 -7.091 -7.252 2.965 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.378 -7.407 0.408 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.016 -5.932 1.281 1.00 0.00 H new ATOM 0 HG SER A 10 -4.217 -7.045 0.037 1.00 0.00 H new ATOM 148 N ASN A 11 -5.548 -10.003 2.754 1.00 0.00 N ATOM 149 CA ASN A 11 -5.740 -11.475 2.591 1.00 0.00 C ATOM 150 C ASN A 11 -6.219 -11.819 1.176 1.00 0.00 C ATOM 151 O ASN A 11 -6.802 -12.862 0.952 1.00 0.00 O ATOM 152 CB ASN A 11 -6.810 -11.846 3.618 1.00 0.00 C ATOM 153 CG ASN A 11 -6.158 -12.587 4.787 1.00 0.00 C ATOM 154 OD1 ASN A 11 -4.959 -12.524 4.969 1.00 0.00 O ATOM 155 ND2 ASN A 11 -6.903 -13.292 5.593 1.00 0.00 N ATOM 0 H ASN A 11 -4.679 -9.729 3.212 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.809 -12.021 2.741 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.312 -10.948 3.977 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -7.572 -12.473 3.155 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.478 -13.790 6.375 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.910 -13.345 5.441 1.00 0.00 H new ATOM 162 N GLY A 12 -5.978 -10.966 0.219 1.00 0.00 N ATOM 163 CA GLY A 12 -6.426 -11.276 -1.169 1.00 0.00 C ATOM 164 C GLY A 12 -7.099 -10.051 -1.787 1.00 0.00 C ATOM 165 O GLY A 12 -8.308 -9.973 -1.877 1.00 0.00 O ATOM 0 H GLY A 12 -5.495 -10.075 0.335 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.573 -11.578 -1.777 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.121 -12.116 -1.157 1.00 0.00 H new ATOM 169 N ALA A 13 -6.325 -9.095 -2.221 1.00 0.00 N ATOM 170 CA ALA A 13 -6.921 -7.875 -2.842 1.00 0.00 C ATOM 171 C ALA A 13 -5.885 -7.177 -3.726 1.00 0.00 C ATOM 172 O ALA A 13 -4.785 -7.661 -3.908 1.00 0.00 O ATOM 173 CB ALA A 13 -7.315 -6.980 -1.668 1.00 0.00 C ATOM 0 H ALA A 13 -5.306 -9.104 -2.173 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.776 -8.110 -3.476 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.762 -6.060 -2.046 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.036 -7.502 -1.039 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.429 -6.738 -1.081 1.00 0.00 H new ATOM 179 N LEU A 14 -6.225 -6.044 -4.278 1.00 0.00 N ATOM 180 CA LEU A 14 -5.252 -5.323 -5.150 1.00 0.00 C ATOM 181 C LEU A 14 -4.994 -3.912 -4.614 1.00 0.00 C ATOM 182 O LEU A 14 -5.911 -3.151 -4.370 1.00 0.00 O ATOM 183 CB LEU A 14 -5.919 -5.257 -6.526 1.00 0.00 C ATOM 184 CG LEU A 14 -4.899 -4.772 -7.559 1.00 0.00 C ATOM 185 CD1 LEU A 14 -4.358 -5.968 -8.344 1.00 0.00 C ATOM 186 CD2 LEU A 14 -5.566 -3.790 -8.524 1.00 0.00 C ATOM 0 H LEU A 14 -7.130 -5.587 -4.164 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.287 -5.828 -5.187 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.299 -6.239 -6.806 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.774 -4.581 -6.497 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.079 -4.271 -7.045 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.632 -5.622 -9.079 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.876 -6.665 -7.659 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.180 -6.470 -8.854 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.836 -3.448 -9.257 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.390 -4.287 -9.037 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.948 -2.935 -7.966 1.00 0.00 H new ATOM 198 N CYS A 15 -3.752 -3.555 -4.437 1.00 0.00 N ATOM 199 CA CYS A 15 -3.430 -2.191 -3.927 1.00 0.00 C ATOM 200 C CYS A 15 -4.213 -1.146 -4.731 1.00 0.00 C ATOM 201 O CYS A 15 -4.651 -1.402 -5.835 1.00 0.00 O ATOM 202 CB CYS A 15 -1.909 -2.058 -4.136 1.00 0.00 C ATOM 203 SG CYS A 15 -1.445 -0.340 -4.487 1.00 0.00 S ATOM 0 H CYS A 15 -2.944 -4.149 -4.624 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.702 -2.038 -2.883 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.385 -2.405 -3.245 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.595 -2.698 -4.960 1.00 0.00 H new ATOM 208 N HIS A 16 -4.392 0.031 -4.191 1.00 0.00 N ATOM 209 CA HIS A 16 -5.148 1.078 -4.939 1.00 0.00 C ATOM 210 C HIS A 16 -4.579 2.471 -4.644 1.00 0.00 C ATOM 211 O HIS A 16 -3.764 2.654 -3.761 1.00 0.00 O ATOM 212 CB HIS A 16 -6.602 0.947 -4.454 1.00 0.00 C ATOM 213 CG HIS A 16 -7.260 2.301 -4.348 1.00 0.00 C ATOM 214 ND1 HIS A 16 -6.960 3.191 -3.328 1.00 0.00 N ATOM 215 CD2 HIS A 16 -8.199 2.928 -5.128 1.00 0.00 C ATOM 216 CE1 HIS A 16 -7.706 4.294 -3.521 1.00 0.00 C ATOM 217 NE2 HIS A 16 -8.479 4.186 -4.604 1.00 0.00 N ATOM 0 H HIS A 16 -4.050 0.311 -3.272 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.076 0.948 -6.019 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.164 0.318 -5.144 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.622 0.452 -3.483 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -8.652 2.509 -6.014 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.682 5.161 -2.878 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.134 4.877 -4.969 1.00 0.00 H new ATOM 225 N PHE A 17 -5.020 3.451 -5.384 1.00 0.00 N ATOM 226 CA PHE A 17 -4.529 4.847 -5.164 1.00 0.00 C ATOM 227 C PHE A 17 -5.622 5.853 -5.547 1.00 0.00 C ATOM 228 O PHE A 17 -6.461 5.561 -6.376 1.00 0.00 O ATOM 229 CB PHE A 17 -3.318 5.035 -6.092 1.00 0.00 C ATOM 230 CG PHE A 17 -2.642 3.716 -6.389 1.00 0.00 C ATOM 231 CD1 PHE A 17 -3.240 2.804 -7.266 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.410 3.415 -5.799 1.00 0.00 C ATOM 233 CE1 PHE A 17 -2.607 1.590 -7.553 1.00 0.00 C ATOM 234 CE2 PHE A 17 -0.776 2.199 -6.084 1.00 0.00 C ATOM 235 CZ PHE A 17 -1.374 1.288 -6.962 1.00 0.00 C ATOM 0 H PHE A 17 -5.702 3.347 -6.135 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.265 5.009 -4.119 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.640 5.499 -7.024 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.604 5.715 -5.628 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -4.191 3.038 -7.722 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.948 4.120 -5.124 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.069 0.886 -8.230 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.174 1.965 -5.626 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.884 0.351 -7.184 1.00 0.00 H new ATOM 245 N PRO A 18 -5.555 7.024 -4.963 1.00 0.00 N ATOM 246 CA PRO A 18 -4.517 7.347 -3.954 1.00 0.00 C ATOM 247 C PRO A 18 -4.864 6.681 -2.620 1.00 0.00 C ATOM 248 O PRO A 18 -6.011 6.385 -2.351 1.00 0.00 O ATOM 249 CB PRO A 18 -4.646 8.869 -3.830 1.00 0.00 C ATOM 250 CG PRO A 18 -5.779 9.342 -4.763 1.00 0.00 C ATOM 251 CD PRO A 18 -6.502 8.104 -5.310 1.00 0.00 C ATOM 0 HA PRO A 18 -3.516 7.010 -4.223 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.863 9.148 -2.799 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.707 9.352 -4.100 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.476 9.980 -4.220 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.373 9.937 -5.581 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.476 7.960 -4.843 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.671 8.170 -6.385 1.00 0.00 H new ATOM 259 N PHE A 19 -3.897 6.454 -1.774 1.00 0.00 N ATOM 260 CA PHE A 19 -4.211 5.823 -0.462 1.00 0.00 C ATOM 261 C PHE A 19 -3.473 6.550 0.668 1.00 0.00 C ATOM 262 O PHE A 19 -2.259 6.561 0.733 1.00 0.00 O ATOM 263 CB PHE A 19 -3.766 4.361 -0.605 1.00 0.00 C ATOM 264 CG PHE A 19 -2.311 4.188 -0.230 1.00 0.00 C ATOM 265 CD1 PHE A 19 -1.301 4.699 -1.052 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.978 3.491 0.933 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.044 4.509 -0.710 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.636 3.304 1.280 1.00 0.00 C ATOM 269 CZ PHE A 19 0.376 3.811 0.457 1.00 0.00 C ATOM 0 H PHE A 19 -2.914 6.675 -1.932 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.269 5.882 -0.207 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.385 3.727 0.030 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.920 4.031 -1.632 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.558 5.240 -1.951 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.758 3.095 1.566 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.824 4.901 -1.346 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.381 2.769 2.183 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.413 3.664 0.722 1.00 0.00 H new ATOM 279 N LEU A 20 -4.209 7.171 1.551 1.00 0.00 N ATOM 280 CA LEU A 20 -3.572 7.913 2.678 1.00 0.00 C ATOM 281 C LEU A 20 -2.721 6.965 3.520 1.00 0.00 C ATOM 282 O LEU A 20 -3.222 6.051 4.140 1.00 0.00 O ATOM 283 CB LEU A 20 -4.740 8.461 3.500 1.00 0.00 C ATOM 284 CG LEU A 20 -4.223 9.479 4.520 1.00 0.00 C ATOM 285 CD1 LEU A 20 -3.267 10.456 3.833 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.403 10.254 5.107 1.00 0.00 C ATOM 0 H LEU A 20 -5.229 7.196 1.540 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.911 8.707 2.330 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.471 8.931 2.842 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.250 7.646 4.013 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.695 8.955 5.317 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.901 11.179 4.561 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.425 9.906 3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.793 10.980 3.035 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.037 10.979 5.834 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.930 10.775 4.308 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.085 9.561 5.599 1.00 0.00 H new ATOM 298 N TYR A 21 -1.437 7.180 3.545 1.00 0.00 N ATOM 299 CA TYR A 21 -0.545 6.294 4.344 1.00 0.00 C ATOM 300 C TYR A 21 0.154 7.110 5.438 1.00 0.00 C ATOM 301 O TYR A 21 0.915 8.015 5.160 1.00 0.00 O ATOM 302 CB TYR A 21 0.461 5.749 3.323 1.00 0.00 C ATOM 303 CG TYR A 21 1.765 5.394 4.006 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.783 4.449 5.038 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.953 6.015 3.607 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.989 4.124 5.671 1.00 0.00 C ATOM 307 CE2 TYR A 21 4.160 5.692 4.241 1.00 0.00 C ATOM 308 CZ TYR A 21 4.177 4.747 5.272 1.00 0.00 C ATOM 309 OH TYR A 21 5.365 4.428 5.897 1.00 0.00 O ATOM 0 H TYR A 21 -0.964 7.933 3.045 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.079 5.491 4.853 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.049 4.868 2.831 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.640 6.493 2.547 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.866 3.970 5.347 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.940 6.744 2.810 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.002 3.393 6.466 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.077 6.173 3.934 1.00 0.00 H new ATOM 0 HH TYR A 21 5.332 3.500 6.209 1.00 0.00 H new ATOM 319 N ASN A 22 -0.106 6.803 6.679 1.00 0.00 N ATOM 320 CA ASN A 22 0.539 7.567 7.785 1.00 0.00 C ATOM 321 C ASN A 22 0.166 9.044 7.671 1.00 0.00 C ATOM 322 O ASN A 22 0.967 9.922 7.921 1.00 0.00 O ATOM 323 CB ASN A 22 2.042 7.374 7.581 1.00 0.00 C ATOM 324 CG ASN A 22 2.539 6.250 8.491 1.00 0.00 C ATOM 325 OD1 ASN A 22 2.805 6.509 9.742 1.00 0.00 O flip ATOM 326 ND2 ASN A 22 2.690 5.124 8.059 1.00 0.00 N flip ATOM 0 H ASN A 22 -0.736 6.058 6.975 1.00 0.00 H new ATOM 0 HA ASN A 22 0.221 7.226 8.770 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.250 7.132 6.539 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.572 8.300 7.805 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.482 4.921 7.081 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.024 4.382 8.674 1.00 0.00 H new ATOM 333 N ASN A 23 -1.049 9.320 7.286 1.00 0.00 N ATOM 334 CA ASN A 23 -1.490 10.736 7.141 1.00 0.00 C ATOM 335 C ASN A 23 -0.786 11.386 5.947 1.00 0.00 C ATOM 336 O ASN A 23 -0.518 12.571 5.941 1.00 0.00 O ATOM 337 CB ASN A 23 -1.083 11.423 8.446 1.00 0.00 C ATOM 338 CG ASN A 23 -2.036 12.588 8.727 1.00 0.00 C ATOM 339 OD1 ASN A 23 -2.690 12.622 9.855 1.00 0.00 O flip ATOM 340 ND2 ASN A 23 -2.185 13.475 7.911 1.00 0.00 N flip ATOM 0 H ASN A 23 -1.759 8.622 7.064 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.562 10.816 6.962 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.111 10.709 9.269 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.058 11.787 8.374 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.673 13.448 7.029 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.822 14.247 8.108 1.00 0.00 H new ATOM 347 N HIS A 24 -0.484 10.617 4.935 1.00 0.00 N ATOM 348 CA HIS A 24 0.202 11.188 3.740 1.00 0.00 C ATOM 349 C HIS A 24 -0.427 10.630 2.460 1.00 0.00 C ATOM 350 O HIS A 24 -0.009 9.614 1.943 1.00 0.00 O ATOM 351 CB HIS A 24 1.658 10.740 3.863 1.00 0.00 C ATOM 352 CG HIS A 24 2.379 11.641 4.827 1.00 0.00 C ATOM 353 ND1 HIS A 24 2.193 13.014 4.835 1.00 0.00 N ATOM 354 CD2 HIS A 24 3.288 11.380 5.821 1.00 0.00 C ATOM 355 CE1 HIS A 24 2.974 13.523 5.807 1.00 0.00 C ATOM 356 NE2 HIS A 24 3.663 12.569 6.438 1.00 0.00 N ATOM 0 H HIS A 24 -0.683 9.618 4.884 1.00 0.00 H new ATOM 0 HA HIS A 24 0.116 12.274 3.692 1.00 0.00 H new ATOM 0 HB2 HIS A 24 1.704 9.708 4.209 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.143 10.771 2.887 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.657 10.400 6.085 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.036 14.574 6.047 1.00 0.00 H new ATOM 0 HE2 HIS A 24 4.323 12.687 7.207 1.00 0.00 H new ATOM 364 N ASN A 25 -1.435 11.284 1.954 1.00 0.00 N ATOM 365 CA ASN A 25 -2.101 10.790 0.715 1.00 0.00 C ATOM 366 C ASN A 25 -1.064 10.457 -0.360 1.00 0.00 C ATOM 367 O ASN A 25 -0.491 11.331 -0.978 1.00 0.00 O ATOM 368 CB ASN A 25 -2.992 11.946 0.256 1.00 0.00 C ATOM 369 CG ASN A 25 -4.410 11.746 0.796 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.951 10.658 0.759 1.00 0.00 O ATOM 371 ND2 ASN A 25 -5.016 12.795 1.293 1.00 0.00 N ATOM 0 H ASN A 25 -1.827 12.140 2.345 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.670 9.878 0.895 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.587 12.894 0.611 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.010 11.995 -0.833 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.964 12.710 1.661 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.540 13.697 1.313 1.00 0.00 H new ATOM 377 N TYR A 26 -0.829 9.195 -0.594 1.00 0.00 N ATOM 378 CA TYR A 26 0.159 8.801 -1.638 1.00 0.00 C ATOM 379 C TYR A 26 -0.581 8.314 -2.885 1.00 0.00 C ATOM 380 O TYR A 26 -1.791 8.204 -2.894 1.00 0.00 O ATOM 381 CB TYR A 26 0.964 7.660 -1.016 1.00 0.00 C ATOM 382 CG TYR A 26 2.162 8.222 -0.287 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.280 8.659 -1.007 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.154 8.298 1.108 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.390 9.175 -0.328 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.262 8.813 1.787 1.00 0.00 C ATOM 387 CZ TYR A 26 4.381 9.251 1.070 1.00 0.00 C ATOM 388 OH TYR A 26 5.476 9.759 1.741 1.00 0.00 O ATOM 0 H TYR A 26 -1.279 8.419 -0.107 1.00 0.00 H new ATOM 0 HA TYR A 26 0.800 9.629 -1.940 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.338 7.094 -0.326 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.290 6.967 -1.791 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.286 8.598 -2.085 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.291 7.959 1.662 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.253 9.514 -0.882 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.254 8.873 2.865 1.00 0.00 H new ATOM 0 HH TYR A 26 5.305 9.742 2.706 1.00 0.00 H new ATOM 398 N THR A 27 0.131 8.017 -3.935 1.00 0.00 N ATOM 399 CA THR A 27 -0.544 7.533 -5.172 1.00 0.00 C ATOM 400 C THR A 27 0.215 6.338 -5.753 1.00 0.00 C ATOM 401 O THR A 27 0.022 5.960 -6.892 1.00 0.00 O ATOM 402 CB THR A 27 -0.504 8.719 -6.138 1.00 0.00 C ATOM 403 OG1 THR A 27 0.577 9.573 -5.789 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.819 9.496 -6.052 1.00 0.00 C ATOM 0 H THR A 27 1.147 8.088 -3.991 1.00 0.00 H new ATOM 0 HA THR A 27 -1.564 7.199 -4.983 1.00 0.00 H new ATOM 0 HB THR A 27 -0.368 8.355 -7.156 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.606 10.333 -6.407 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.788 10.340 -6.741 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.647 8.840 -6.319 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.959 9.862 -5.035 1.00 0.00 H new ATOM 412 N ASP A 28 1.078 5.740 -4.978 1.00 0.00 N ATOM 413 CA ASP A 28 1.850 4.569 -5.482 1.00 0.00 C ATOM 414 C ASP A 28 2.385 3.748 -4.306 1.00 0.00 C ATOM 415 O ASP A 28 2.030 3.973 -3.167 1.00 0.00 O ATOM 416 CB ASP A 28 3.003 5.169 -6.288 1.00 0.00 C ATOM 417 CG ASP A 28 2.645 5.160 -7.775 1.00 0.00 C ATOM 418 OD1 ASP A 28 2.072 4.180 -8.221 1.00 0.00 O ATOM 419 OD2 ASP A 28 2.952 6.134 -8.443 1.00 0.00 O ATOM 0 H ASP A 28 1.282 6.012 -4.016 1.00 0.00 H new ATOM 0 HA ASP A 28 1.239 3.899 -6.087 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.200 6.189 -5.957 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.915 4.597 -6.119 1.00 0.00 H new ATOM 424 N CYS A 29 3.237 2.798 -4.574 1.00 0.00 N ATOM 425 CA CYS A 29 3.792 1.963 -3.469 1.00 0.00 C ATOM 426 C CYS A 29 4.933 2.706 -2.773 1.00 0.00 C ATOM 427 O CYS A 29 5.693 3.421 -3.396 1.00 0.00 O ATOM 428 CB CYS A 29 4.320 0.695 -4.145 1.00 0.00 C ATOM 429 SG CYS A 29 3.100 0.091 -5.343 1.00 0.00 S ATOM 0 H CYS A 29 3.573 2.563 -5.508 1.00 0.00 H new ATOM 0 HA CYS A 29 3.042 1.737 -2.711 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.265 0.905 -4.647 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.520 -0.072 -3.397 1.00 0.00 H new ATOM 434 N THR A 30 5.067 2.535 -1.489 1.00 0.00 N ATOM 435 CA THR A 30 6.168 3.224 -0.761 1.00 0.00 C ATOM 436 C THR A 30 6.960 2.206 0.060 1.00 0.00 C ATOM 437 O THR A 30 6.412 1.256 0.578 1.00 0.00 O ATOM 438 CB THR A 30 5.470 4.234 0.152 1.00 0.00 C ATOM 439 OG1 THR A 30 6.414 4.774 1.068 1.00 0.00 O ATOM 440 CG2 THR A 30 4.349 3.536 0.923 1.00 0.00 C ATOM 0 H THR A 30 4.463 1.949 -0.912 1.00 0.00 H new ATOM 0 HA THR A 30 6.874 3.712 -1.433 1.00 0.00 H new ATOM 0 HB THR A 30 5.048 5.038 -0.450 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.969 5.422 1.652 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.852 4.256 1.573 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.626 3.123 0.220 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.769 2.731 1.526 1.00 0.00 H new ATOM 448 N SER A 31 8.246 2.388 0.176 1.00 0.00 N ATOM 449 CA SER A 31 9.063 1.415 0.957 1.00 0.00 C ATOM 450 C SER A 31 9.428 1.998 2.323 1.00 0.00 C ATOM 451 O SER A 31 10.474 1.710 2.871 1.00 0.00 O ATOM 452 CB SER A 31 10.318 1.186 0.117 1.00 0.00 C ATOM 453 OG SER A 31 11.167 2.321 0.216 1.00 0.00 O ATOM 0 H SER A 31 8.766 3.164 -0.234 1.00 0.00 H new ATOM 0 HA SER A 31 8.525 0.486 1.147 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.842 0.295 0.462 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.045 1.012 -0.924 1.00 0.00 H new ATOM 0 HG SER A 31 11.973 2.174 -0.321 1.00 0.00 H new ATOM 459 N GLU A 32 8.574 2.809 2.880 1.00 0.00 N ATOM 460 CA GLU A 32 8.874 3.401 4.215 1.00 0.00 C ATOM 461 C GLU A 32 8.849 2.312 5.287 1.00 0.00 C ATOM 462 O GLU A 32 9.194 2.540 6.429 1.00 0.00 O ATOM 463 CB GLU A 32 7.760 4.418 4.456 1.00 0.00 C ATOM 464 CG GLU A 32 8.061 5.699 3.676 1.00 0.00 C ATOM 465 CD GLU A 32 9.381 6.297 4.168 1.00 0.00 C ATOM 466 OE1 GLU A 32 10.418 5.865 3.695 1.00 0.00 O ATOM 467 OE2 GLU A 32 9.332 7.180 5.009 1.00 0.00 O ATOM 0 H GLU A 32 7.682 3.088 2.471 1.00 0.00 H new ATOM 0 HA GLU A 32 9.860 3.863 4.253 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.802 4.005 4.142 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.678 4.638 5.520 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.123 5.482 2.610 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.252 6.417 3.809 1.00 0.00 H new ATOM 474 N GLY A 33 8.440 1.129 4.926 1.00 0.00 N ATOM 475 CA GLY A 33 8.389 0.021 5.920 1.00 0.00 C ATOM 476 C GLY A 33 8.921 -1.266 5.285 1.00 0.00 C ATOM 477 O GLY A 33 8.596 -2.357 5.711 1.00 0.00 O ATOM 0 H GLY A 33 8.138 0.881 3.984 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.984 0.278 6.797 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.365 -0.127 6.262 1.00 0.00 H new ATOM 555 N MET A 38 11.189 -4.689 -1.431 1.00 0.00 N ATOM 556 CA MET A 38 10.972 -3.587 -2.414 1.00 0.00 C ATOM 557 C MET A 38 9.981 -2.552 -1.863 1.00 0.00 C ATOM 558 O MET A 38 10.281 -1.839 -0.925 1.00 0.00 O ATOM 559 CB MET A 38 10.422 -4.277 -3.665 1.00 0.00 C ATOM 560 CG MET A 38 11.572 -4.937 -4.429 1.00 0.00 C ATOM 561 SD MET A 38 11.654 -6.693 -4.002 1.00 0.00 S ATOM 562 CE MET A 38 12.581 -7.233 -5.459 1.00 0.00 C ATOM 0 HA MET A 38 11.889 -3.038 -2.628 1.00 0.00 H new ATOM 0 HB2 MET A 38 9.680 -5.025 -3.385 1.00 0.00 H new ATOM 0 HB3 MET A 38 9.917 -3.551 -4.302 1.00 0.00 H new ATOM 0 HG2 MET A 38 11.424 -4.820 -5.502 1.00 0.00 H new ATOM 0 HG3 MET A 38 12.514 -4.448 -4.182 1.00 0.00 H new ATOM 0 HE1 MET A 38 12.749 -8.309 -5.405 1.00 0.00 H new ATOM 0 HE2 MET A 38 12.013 -6.999 -6.359 1.00 0.00 H new ATOM 0 HE3 MET A 38 13.541 -6.717 -5.492 1.00 0.00 H new ATOM 572 N LYS A 39 8.811 -2.447 -2.437 1.00 0.00 N ATOM 573 CA LYS A 39 7.831 -1.441 -1.942 1.00 0.00 C ATOM 574 C LYS A 39 6.457 -2.079 -1.721 1.00 0.00 C ATOM 575 O LYS A 39 6.057 -2.988 -2.424 1.00 0.00 O ATOM 576 CB LYS A 39 7.760 -0.394 -3.054 1.00 0.00 C ATOM 577 CG LYS A 39 7.628 0.995 -2.439 1.00 0.00 C ATOM 578 CD LYS A 39 8.070 2.047 -3.459 1.00 0.00 C ATOM 579 CE LYS A 39 9.565 1.891 -3.742 1.00 0.00 C ATOM 580 NZ LYS A 39 9.908 3.038 -4.630 1.00 0.00 N ATOM 0 H LYS A 39 8.494 -3.013 -3.224 1.00 0.00 H new ATOM 0 HA LYS A 39 8.130 -1.015 -0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.655 -0.445 -3.674 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.910 -0.597 -3.705 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.596 1.175 -2.139 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.239 1.066 -1.539 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.501 1.935 -4.382 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.864 3.047 -3.077 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.147 1.917 -2.820 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.778 0.938 -4.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.919 3.001 -4.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.344 2.983 -5.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.701 3.931 -4.139 1.00 0.00 H new ATOM 594 N TRP A 40 5.724 -1.594 -0.756 1.00 0.00 N ATOM 595 CA TRP A 40 4.367 -2.150 -0.492 1.00 0.00 C ATOM 596 C TRP A 40 3.321 -1.087 -0.816 1.00 0.00 C ATOM 597 O TRP A 40 3.641 -0.013 -1.285 1.00 0.00 O ATOM 598 CB TRP A 40 4.340 -2.472 1.004 1.00 0.00 C ATOM 599 CG TRP A 40 4.468 -1.206 1.786 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.637 -0.622 2.131 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.413 -0.357 2.324 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.370 0.532 2.841 1.00 0.00 N ATOM 603 CE2 TRP A 40 4.014 0.738 2.988 1.00 0.00 C ATOM 604 CE3 TRP A 40 2.005 -0.427 2.303 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.252 1.727 3.606 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.236 0.568 2.925 1.00 0.00 C ATOM 607 CH2 TRP A 40 1.857 1.643 3.574 1.00 0.00 C ATOM 0 H TRP A 40 6.008 -0.834 -0.137 1.00 0.00 H new ATOM 0 HA TRP A 40 4.154 -3.032 -1.096 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.410 -2.979 1.261 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.154 -3.152 1.256 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.621 -0.997 1.890 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.087 1.155 3.211 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.516 -1.251 1.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.736 2.553 4.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.158 0.505 2.903 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.259 2.406 4.049 1.00 0.00 H new ATOM 618 N CYS A 41 2.075 -1.366 -0.566 1.00 0.00 N ATOM 619 CA CYS A 41 1.025 -0.346 -0.862 1.00 0.00 C ATOM 620 C CYS A 41 -0.200 -0.554 0.027 1.00 0.00 C ATOM 621 O CYS A 41 -0.402 -1.607 0.591 1.00 0.00 O ATOM 622 CB CYS A 41 0.660 -0.559 -2.329 1.00 0.00 C ATOM 623 SG CYS A 41 -0.832 0.393 -2.714 1.00 0.00 S ATOM 0 H CYS A 41 1.737 -2.245 -0.174 1.00 0.00 H new ATOM 0 HA CYS A 41 1.382 0.666 -0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.483 -0.244 -2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.491 -1.618 -2.524 1.00 0.00 H new ATOM 628 N GLY A 42 -1.026 0.446 0.152 1.00 0.00 N ATOM 629 CA GLY A 42 -2.238 0.303 1.002 1.00 0.00 C ATOM 630 C GLY A 42 -3.382 -0.280 0.170 1.00 0.00 C ATOM 631 O GLY A 42 -3.540 0.029 -0.999 1.00 0.00 O ATOM 0 H GLY A 42 -0.914 1.355 -0.297 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.025 -0.346 1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.527 1.273 1.407 1.00 0.00 H new ATOM 635 N THR A 43 -4.182 -1.119 0.764 1.00 0.00 N ATOM 636 CA THR A 43 -5.320 -1.724 0.016 1.00 0.00 C ATOM 637 C THR A 43 -6.623 -1.008 0.385 1.00 0.00 C ATOM 638 O THR A 43 -7.705 -1.474 0.091 1.00 0.00 O ATOM 639 CB THR A 43 -5.363 -3.184 0.470 1.00 0.00 C ATOM 640 OG1 THR A 43 -5.795 -3.244 1.822 1.00 0.00 O ATOM 641 CG2 THR A 43 -3.970 -3.806 0.349 1.00 0.00 C ATOM 0 H THR A 43 -4.098 -1.413 1.737 1.00 0.00 H new ATOM 0 HA THR A 43 -5.200 -1.640 -1.064 1.00 0.00 H new ATOM 0 HB THR A 43 -6.058 -3.738 -0.161 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.773 -3.190 1.856 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.006 -4.846 0.674 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.640 -3.761 -0.689 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.270 -3.254 0.976 1.00 0.00 H new ATOM 649 N THR A 44 -6.523 0.123 1.030 1.00 0.00 N ATOM 650 CA THR A 44 -7.751 0.871 1.424 1.00 0.00 C ATOM 651 C THR A 44 -7.660 2.324 0.964 1.00 0.00 C ATOM 652 O THR A 44 -6.889 2.671 0.092 1.00 0.00 O ATOM 653 CB THR A 44 -7.786 0.795 2.953 1.00 0.00 C ATOM 654 OG1 THR A 44 -9.054 1.221 3.430 1.00 0.00 O ATOM 655 CG2 THR A 44 -6.684 1.680 3.540 1.00 0.00 C ATOM 0 H THR A 44 -5.643 0.561 1.301 1.00 0.00 H new ATOM 0 HA THR A 44 -8.650 0.453 0.972 1.00 0.00 H new ATOM 0 HB THR A 44 -7.619 -0.237 3.263 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.193 0.880 4.338 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.713 1.623 4.628 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.713 1.336 3.184 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.841 2.712 3.227 1.00 0.00 H new ATOM 663 N GLN A 45 -8.450 3.168 1.553 1.00 0.00 N ATOM 664 CA GLN A 45 -8.437 4.609 1.171 1.00 0.00 C ATOM 665 C GLN A 45 -8.034 5.473 2.370 1.00 0.00 C ATOM 666 O GLN A 45 -7.862 6.671 2.256 1.00 0.00 O ATOM 667 CB GLN A 45 -9.873 4.912 0.750 1.00 0.00 C ATOM 668 CG GLN A 45 -9.918 5.131 -0.762 1.00 0.00 C ATOM 669 CD GLN A 45 -11.148 4.433 -1.344 1.00 0.00 C ATOM 670 OE1 GLN A 45 -12.264 4.863 -1.129 1.00 0.00 O ATOM 671 NE2 GLN A 45 -10.990 3.366 -2.078 1.00 0.00 N ATOM 0 H GLN A 45 -9.112 2.924 2.290 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.722 4.822 0.376 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.528 4.087 1.030 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.237 5.799 1.269 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -9.953 6.197 -0.984 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.012 4.739 -1.224 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -10.053 3.005 -2.258 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -11.803 2.893 -2.471 1.00 0.00 H new ATOM 680 N ASN A 46 -7.877 4.871 3.517 1.00 0.00 N ATOM 681 CA ASN A 46 -7.481 5.647 4.728 1.00 0.00 C ATOM 682 C ASN A 46 -6.631 4.769 5.650 1.00 0.00 C ATOM 683 O ASN A 46 -7.103 4.246 6.639 1.00 0.00 O ATOM 684 CB ASN A 46 -8.795 6.029 5.408 1.00 0.00 C ATOM 685 CG ASN A 46 -8.673 7.436 5.995 1.00 0.00 C ATOM 686 OD1 ASN A 46 -8.139 7.613 7.071 1.00 0.00 O ATOM 687 ND2 ASN A 46 -9.150 8.451 5.328 1.00 0.00 N ATOM 0 H ASN A 46 -8.006 3.871 3.669 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.886 6.527 4.482 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.613 5.993 4.689 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.031 5.314 6.196 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.074 9.394 5.710 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.598 8.302 4.424 1.00 0.00 H new ATOM 694 N TYR A 47 -5.380 4.597 5.322 1.00 0.00 N ATOM 695 CA TYR A 47 -4.490 3.746 6.162 1.00 0.00 C ATOM 696 C TYR A 47 -4.509 4.214 7.620 1.00 0.00 C ATOM 697 O TYR A 47 -4.539 3.419 8.537 1.00 0.00 O ATOM 698 CB TYR A 47 -3.098 3.932 5.560 1.00 0.00 C ATOM 699 CG TYR A 47 -2.208 2.794 5.994 1.00 0.00 C ATOM 700 CD1 TYR A 47 -2.021 2.534 7.356 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.579 1.994 5.034 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.207 1.473 7.760 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.762 0.931 5.438 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.578 0.669 6.802 1.00 0.00 C ATOM 705 OH TYR A 47 0.226 -0.379 7.202 1.00 0.00 O ATOM 0 H TYR A 47 -4.934 5.012 4.504 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.805 2.703 6.168 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.162 3.964 4.472 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.674 4.883 5.883 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.506 3.154 8.095 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.723 2.196 3.983 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.063 1.273 8.811 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.274 0.313 4.699 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.095 -0.729 8.059 1.00 0.00 H new ATOM 715 N ASP A 48 -4.475 5.494 7.848 1.00 0.00 N ATOM 716 CA ASP A 48 -4.477 5.993 9.251 1.00 0.00 C ATOM 717 C ASP A 48 -5.768 5.579 9.966 1.00 0.00 C ATOM 718 O ASP A 48 -5.797 5.426 11.171 1.00 0.00 O ATOM 719 CB ASP A 48 -4.401 7.513 9.131 1.00 0.00 C ATOM 720 CG ASP A 48 -3.144 8.020 9.842 1.00 0.00 C ATOM 721 OD1 ASP A 48 -2.094 7.437 9.636 1.00 0.00 O ATOM 722 OD2 ASP A 48 -3.255 8.984 10.582 1.00 0.00 O ATOM 0 H ASP A 48 -4.446 6.216 7.128 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.649 5.585 9.831 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.380 7.805 8.081 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.289 7.968 9.571 1.00 0.00 H new ATOM 727 N ALA A 49 -6.838 5.408 9.237 1.00 0.00 N ATOM 728 CA ALA A 49 -8.126 5.017 9.885 1.00 0.00 C ATOM 729 C ALA A 49 -8.468 3.554 9.585 1.00 0.00 C ATOM 730 O ALA A 49 -9.508 3.061 9.977 1.00 0.00 O ATOM 731 CB ALA A 49 -9.176 5.944 9.273 1.00 0.00 C ATOM 0 H ALA A 49 -6.877 5.521 8.224 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.075 5.108 10.970 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.153 5.718 9.700 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.916 6.980 9.489 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.208 5.795 8.194 1.00 0.00 H new ATOM 737 N ASP A 50 -7.611 2.853 8.894 1.00 0.00 N ATOM 738 CA ASP A 50 -7.906 1.423 8.577 1.00 0.00 C ATOM 739 C ASP A 50 -6.705 0.539 8.925 1.00 0.00 C ATOM 740 O ASP A 50 -6.834 -0.455 9.612 1.00 0.00 O ATOM 741 CB ASP A 50 -8.170 1.396 7.072 1.00 0.00 C ATOM 742 CG ASP A 50 -9.585 1.907 6.795 1.00 0.00 C ATOM 743 OD1 ASP A 50 -10.502 1.102 6.826 1.00 0.00 O ATOM 744 OD2 ASP A 50 -9.730 3.095 6.557 1.00 0.00 O ATOM 0 H ASP A 50 -6.723 3.205 8.536 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.753 1.044 9.148 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -7.439 2.016 6.552 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -8.057 0.381 6.690 1.00 0.00 H new ATOM 749 N GLN A 51 -5.541 0.893 8.449 1.00 0.00 N ATOM 750 CA GLN A 51 -4.320 0.078 8.737 1.00 0.00 C ATOM 751 C GLN A 51 -4.356 -1.218 7.925 1.00 0.00 C ATOM 752 O GLN A 51 -4.513 -2.298 8.460 1.00 0.00 O ATOM 753 CB GLN A 51 -4.361 -0.219 10.239 1.00 0.00 C ATOM 754 CG GLN A 51 -3.059 0.259 10.888 1.00 0.00 C ATOM 755 CD GLN A 51 -3.297 0.523 12.377 1.00 0.00 C ATOM 756 OE1 GLN A 51 -2.640 -0.054 13.221 1.00 0.00 O ATOM 757 NE2 GLN A 51 -4.217 1.375 12.736 1.00 0.00 N ATOM 0 H GLN A 51 -5.381 1.717 7.869 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.404 0.603 8.465 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.214 0.282 10.697 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.492 -1.288 10.406 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.280 -0.493 10.761 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -2.708 1.167 10.398 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -4.768 1.859 12.027 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -4.385 1.557 13.725 1.00 0.00 H new ATOM 766 N LYS A 52 -4.210 -1.113 6.632 1.00 0.00 N ATOM 767 CA LYS A 52 -4.234 -2.327 5.767 1.00 0.00 C ATOM 768 C LYS A 52 -3.280 -2.139 4.586 1.00 0.00 C ATOM 769 O LYS A 52 -3.457 -1.253 3.773 1.00 0.00 O ATOM 770 CB LYS A 52 -5.678 -2.435 5.279 1.00 0.00 C ATOM 771 CG LYS A 52 -5.896 -3.798 4.623 1.00 0.00 C ATOM 772 CD LYS A 52 -6.563 -4.744 5.624 1.00 0.00 C ATOM 773 CE LYS A 52 -8.020 -4.326 5.830 1.00 0.00 C ATOM 774 NZ LYS A 52 -8.822 -5.432 5.233 1.00 0.00 N ATOM 0 H LYS A 52 -4.074 -0.233 6.135 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.918 -3.225 6.297 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.366 -2.308 6.115 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.892 -1.639 4.566 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.520 -3.691 3.736 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.943 -4.212 4.294 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.516 -5.770 5.258 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.029 -4.720 6.574 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.249 -4.198 6.888 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.232 -3.375 5.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.835 -5.220 5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.587 -5.526 4.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.604 -6.323 5.723 1.00 0.00 H new ATOM 788 N PHE A 53 -2.267 -2.953 4.483 1.00 0.00 N ATOM 789 CA PHE A 53 -1.311 -2.796 3.352 1.00 0.00 C ATOM 790 C PHE A 53 -1.186 -4.092 2.550 1.00 0.00 C ATOM 791 O PHE A 53 -1.892 -5.055 2.769 1.00 0.00 O ATOM 792 CB PHE A 53 0.029 -2.446 4.002 1.00 0.00 C ATOM 793 CG PHE A 53 0.572 -3.651 4.733 1.00 0.00 C ATOM 794 CD1 PHE A 53 0.042 -4.014 5.976 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.608 -4.402 4.166 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.549 -5.130 6.653 1.00 0.00 C ATOM 797 CE2 PHE A 53 2.115 -5.518 4.844 1.00 0.00 C ATOM 798 CZ PHE A 53 1.586 -5.882 6.087 1.00 0.00 C ATOM 0 H PHE A 53 -2.060 -3.715 5.128 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.645 -2.029 2.653 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.739 -2.120 3.242 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.099 -1.615 4.696 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.757 -3.434 6.413 1.00 0.00 H new ATOM 0 HD2 PHE A 53 2.016 -4.121 3.206 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.140 -5.411 7.612 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.915 -6.098 4.407 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.977 -6.742 6.610 1.00 0.00 H new ATOM 808 N GLY A 54 -0.274 -4.105 1.622 1.00 0.00 N ATOM 809 CA GLY A 54 -0.045 -5.303 0.774 1.00 0.00 C ATOM 810 C GLY A 54 1.326 -5.144 0.119 1.00 0.00 C ATOM 811 O GLY A 54 2.171 -4.434 0.620 1.00 0.00 O ATOM 0 H GLY A 54 0.337 -3.316 1.411 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.080 -6.211 1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -0.824 -5.392 0.017 1.00 0.00 H new ATOM 815 N PHE A 55 1.565 -5.776 -0.991 1.00 0.00 N ATOM 816 CA PHE A 55 2.898 -5.617 -1.638 1.00 0.00 C ATOM 817 C PHE A 55 2.748 -4.969 -3.015 1.00 0.00 C ATOM 818 O PHE A 55 1.656 -4.805 -3.519 1.00 0.00 O ATOM 819 CB PHE A 55 3.453 -7.035 -1.764 1.00 0.00 C ATOM 820 CG PHE A 55 3.517 -7.673 -0.396 1.00 0.00 C ATOM 821 CD1 PHE A 55 2.417 -8.387 0.094 1.00 0.00 C ATOM 822 CD2 PHE A 55 4.675 -7.549 0.381 1.00 0.00 C ATOM 823 CE1 PHE A 55 2.474 -8.978 1.362 1.00 0.00 C ATOM 824 CE2 PHE A 55 4.732 -8.141 1.649 1.00 0.00 C ATOM 825 CZ PHE A 55 3.633 -8.855 2.139 1.00 0.00 C ATOM 0 H PHE A 55 0.908 -6.388 -1.475 1.00 0.00 H new ATOM 0 HA PHE A 55 3.561 -4.973 -1.060 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.820 -7.628 -2.424 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.446 -7.010 -2.212 1.00 0.00 H new ATOM 0 HD1 PHE A 55 1.524 -8.482 -0.506 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.523 -6.998 0.003 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.625 -9.528 1.741 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.625 -8.046 2.249 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.678 -9.311 3.117 1.00 0.00 H new ATOM 835 N CYS A 56 3.840 -4.593 -3.623 1.00 0.00 N ATOM 836 CA CYS A 56 3.756 -3.950 -4.965 1.00 0.00 C ATOM 837 C CYS A 56 4.539 -4.749 -6.019 1.00 0.00 C ATOM 838 O CYS A 56 5.473 -4.238 -6.604 1.00 0.00 O ATOM 839 CB CYS A 56 4.387 -2.572 -4.771 1.00 0.00 C ATOM 840 SG CYS A 56 3.982 -1.515 -6.182 1.00 0.00 S ATOM 0 H CYS A 56 4.783 -4.703 -3.250 1.00 0.00 H new ATOM 0 HA CYS A 56 2.728 -3.898 -5.324 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.022 -2.120 -3.849 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.468 -2.667 -4.673 1.00 0.00 H new ATOM 845 N PRO A 57 4.127 -5.974 -6.243 1.00 0.00 N ATOM 846 CA PRO A 57 4.799 -6.830 -7.251 1.00 0.00 C ATOM 847 C PRO A 57 4.718 -6.182 -8.638 1.00 0.00 C ATOM 848 O PRO A 57 3.797 -6.425 -9.393 1.00 0.00 O ATOM 849 CB PRO A 57 3.971 -8.118 -7.206 1.00 0.00 C ATOM 850 CG PRO A 57 2.844 -7.945 -6.170 1.00 0.00 C ATOM 851 CD PRO A 57 2.988 -6.569 -5.507 1.00 0.00 C ATOM 0 HA PRO A 57 5.859 -6.991 -7.053 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.551 -8.332 -8.189 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.603 -8.965 -6.939 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.871 -8.031 -6.653 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.898 -8.733 -5.419 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.082 -5.972 -5.611 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.194 -6.653 -4.440 1.00 0.00 H new