USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 412 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 8 ASN : amide:sc= -0.439 K(o=-0.44,f=-5.1!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot 16:sc= -0.553 USER MOD Set 2.2: A 53 THR OG1 : rot 166:sc= -0.113 USER MOD Set 3.1: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 49 THR OG1 : rot -36:sc= 1.08 USER MOD Set 3.3: A 51 THR OG1 : rot 23:sc= -2.82! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -121:sc= -0.0979 (180deg=-0.314) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 42:sc= -0.426 USER MOD Single : A 25 THR OG1 : rot -150:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.076 X(o=-0.076,f=0) USER MOD Single : A 37 ASN : amide:sc= 0.075 K(o=0.075,f=-0.78!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 8.951 1.715 3.141 1.00 0.00 N ATOM 32 CA PHE A 3 7.876 2.129 2.188 1.00 0.00 C ATOM 33 C PHE A 3 6.592 2.458 2.955 1.00 0.00 C ATOM 34 O PHE A 3 6.476 2.173 4.132 1.00 0.00 O ATOM 35 CB PHE A 3 7.669 0.919 1.270 1.00 0.00 C ATOM 36 CG PHE A 3 8.957 0.613 0.538 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.594 1.615 -0.205 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.516 -0.670 0.606 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.789 1.335 -0.879 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.710 -0.949 -0.069 1.00 0.00 C ATOM 41 CZ PHE A 3 11.346 0.053 -0.811 1.00 0.00 C ATOM 0 HA PHE A 3 8.143 3.022 1.622 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.357 0.054 1.856 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.872 1.124 0.555 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.163 2.604 -0.258 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.026 -1.443 1.179 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.281 2.108 -1.451 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.141 -1.938 -0.017 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.267 -0.163 -1.331 1.00 0.00 H new ATOM 51 N LYS A 4 5.631 3.063 2.301 1.00 0.00 N ATOM 52 CA LYS A 4 4.357 3.421 2.996 1.00 0.00 C ATOM 53 C LYS A 4 3.158 3.224 2.063 1.00 0.00 C ATOM 54 O LYS A 4 3.265 3.380 0.864 1.00 0.00 O ATOM 55 CB LYS A 4 4.505 4.903 3.349 1.00 0.00 C ATOM 56 CG LYS A 4 3.635 5.236 4.561 1.00 0.00 C ATOM 57 CD LYS A 4 3.478 6.754 4.672 1.00 0.00 C ATOM 58 CE LYS A 4 2.129 7.176 4.085 1.00 0.00 C ATOM 59 NZ LYS A 4 2.284 8.621 3.763 1.00 0.00 N ATOM 0 H LYS A 4 5.674 3.324 1.316 1.00 0.00 H new ATOM 0 HA LYS A 4 4.184 2.797 3.873 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.548 5.132 3.565 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.212 5.520 2.499 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.657 4.765 4.461 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.089 4.839 5.469 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.544 7.061 5.716 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.289 7.253 4.141 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.888 6.597 3.194 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.321 7.015 4.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.398 8.983 3.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.506 9.148 4.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.056 8.743 3.077 1.00 0.00 H new ATOM 73 N LEU A 5 2.015 2.901 2.614 1.00 0.00 N ATOM 74 CA LEU A 5 0.792 2.713 1.774 1.00 0.00 C ATOM 75 C LEU A 5 -0.447 3.118 2.574 1.00 0.00 C ATOM 76 O LEU A 5 -0.583 2.778 3.735 1.00 0.00 O ATOM 77 CB LEU A 5 0.742 1.220 1.431 1.00 0.00 C ATOM 78 CG LEU A 5 0.004 1.020 0.093 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.818 0.099 -0.823 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.370 0.389 0.350 1.00 0.00 C ATOM 0 H LEU A 5 1.875 2.759 3.614 1.00 0.00 H new ATOM 0 HA LEU A 5 0.818 3.324 0.872 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.753 0.818 1.364 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.233 0.671 2.224 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.121 1.990 -0.389 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.289 -0.037 -1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.793 0.546 -1.015 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.952 -0.869 -0.340 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.889 0.249 -0.598 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.241 -0.576 0.839 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.958 1.045 0.992 1.00 0.00 H new ATOM 92 N ILE A 6 -1.345 3.845 1.964 1.00 0.00 N ATOM 93 CA ILE A 6 -2.577 4.283 2.684 1.00 0.00 C ATOM 94 C ILE A 6 -3.793 3.498 2.176 1.00 0.00 C ATOM 95 O ILE A 6 -3.964 3.301 0.988 1.00 0.00 O ATOM 96 CB ILE A 6 -2.698 5.776 2.359 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.485 6.520 2.945 1.00 0.00 C ATOM 98 CG2 ILE A 6 -3.996 6.347 2.947 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.460 6.386 4.473 1.00 0.00 C ATOM 0 H ILE A 6 -1.278 4.156 0.995 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.528 4.106 3.758 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.722 5.908 1.277 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.565 6.116 2.523 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.528 7.573 2.667 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.068 7.408 2.708 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.851 5.821 2.522 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.993 6.218 4.029 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.596 6.918 4.871 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.372 6.812 4.891 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.394 5.332 4.745 1.00 0.00 H new ATOM 111 N ILE A 7 -4.633 3.052 3.075 1.00 0.00 N ATOM 112 CA ILE A 7 -5.841 2.277 2.663 1.00 0.00 C ATOM 113 C ILE A 7 -7.001 3.231 2.364 1.00 0.00 C ATOM 114 O ILE A 7 -7.426 3.990 3.215 1.00 0.00 O ATOM 115 CB ILE A 7 -6.174 1.382 3.863 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.984 0.467 4.170 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.398 0.521 3.541 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.170 -0.166 5.550 1.00 0.00 C ATOM 0 H ILE A 7 -4.533 3.192 4.080 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.668 1.692 1.759 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.386 2.011 4.728 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.903 -0.310 3.410 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.056 1.038 4.142 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.632 -0.114 4.396 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.250 1.166 3.324 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.186 -0.103 2.673 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.324 -0.817 5.769 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.229 0.618 6.305 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.090 -0.751 5.561 1.00 0.00 H new ATOM 130 N ASN A 8 -7.516 3.193 1.161 1.00 0.00 N ATOM 131 CA ASN A 8 -8.652 4.091 0.798 1.00 0.00 C ATOM 132 C ASN A 8 -9.894 3.256 0.475 1.00 0.00 C ATOM 133 O ASN A 8 -10.489 3.393 -0.578 1.00 0.00 O ATOM 134 CB ASN A 8 -8.176 4.855 -0.440 1.00 0.00 C ATOM 135 CG ASN A 8 -7.263 6.007 -0.013 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.691 5.981 1.059 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.100 7.024 -0.814 1.00 0.00 N ATOM 0 H ASN A 8 -7.197 2.577 0.413 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.924 4.767 1.609 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.641 4.183 -1.111 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.032 5.242 -0.993 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.493 7.797 -0.540 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.580 7.046 -1.714 1.00 0.00 H new ATOM 144 N GLY A 9 -10.283 2.392 1.376 1.00 0.00 N ATOM 145 CA GLY A 9 -11.483 1.538 1.135 1.00 0.00 C ATOM 146 C GLY A 9 -12.750 2.339 1.438 1.00 0.00 C ATOM 147 O GLY A 9 -12.728 3.287 2.201 1.00 0.00 O ATOM 0 H GLY A 9 -9.819 2.241 2.272 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.496 1.195 0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.442 0.650 1.765 1.00 0.00 H new ATOM 151 N LYS A 10 -13.855 1.966 0.841 1.00 0.00 N ATOM 152 CA LYS A 10 -15.136 2.700 1.080 1.00 0.00 C ATOM 153 C LYS A 10 -15.460 2.753 2.578 1.00 0.00 C ATOM 154 O LYS A 10 -16.091 3.678 3.052 1.00 0.00 O ATOM 155 CB LYS A 10 -16.205 1.900 0.332 1.00 0.00 C ATOM 156 CG LYS A 10 -15.945 1.982 -1.174 1.00 0.00 C ATOM 157 CD LYS A 10 -16.952 1.101 -1.916 1.00 0.00 C ATOM 158 CE LYS A 10 -17.229 1.696 -3.299 1.00 0.00 C ATOM 159 NZ LYS A 10 -18.393 0.928 -3.821 1.00 0.00 N ATOM 0 H LYS A 10 -13.925 1.180 0.195 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.080 3.732 0.734 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.190 0.860 0.658 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.195 2.292 0.563 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -16.031 3.015 -1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.929 1.657 -1.396 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.561 0.088 -2.016 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.879 1.030 -1.346 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -17.455 2.760 -3.233 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.363 1.594 -3.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -18.644 1.278 -4.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.146 -0.080 -3.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -19.204 1.049 -3.181 1.00 0.00 H new ATOM 173 N THR A 11 -15.029 1.765 3.320 1.00 0.00 N ATOM 174 CA THR A 11 -15.305 1.746 4.788 1.00 0.00 C ATOM 175 C THR A 11 -14.004 1.545 5.570 1.00 0.00 C ATOM 176 O THR A 11 -13.778 2.174 6.586 1.00 0.00 O ATOM 177 CB THR A 11 -16.247 0.560 4.999 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.228 0.548 3.970 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.933 0.686 6.360 1.00 0.00 C ATOM 0 H THR A 11 -14.496 0.968 2.971 1.00 0.00 H new ATOM 0 HA THR A 11 -15.743 2.681 5.137 1.00 0.00 H new ATOM 0 HB THR A 11 -15.676 -0.368 4.968 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.832 -0.212 4.102 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.604 -0.160 6.509 1.00 0.00 H new ATOM 0 HG22 THR A 11 -16.180 0.695 7.148 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.505 1.613 6.395 1.00 0.00 H new ATOM 187 N LEU A 12 -13.149 0.671 5.101 1.00 0.00 N ATOM 188 CA LEU A 12 -11.858 0.421 5.811 1.00 0.00 C ATOM 189 C LEU A 12 -10.832 1.495 5.439 1.00 0.00 C ATOM 190 O LEU A 12 -10.948 2.148 4.419 1.00 0.00 O ATOM 191 CB LEU A 12 -11.397 -0.953 5.325 1.00 0.00 C ATOM 192 CG LEU A 12 -12.400 -2.017 5.772 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.360 -3.198 4.801 1.00 0.00 C ATOM 194 CD2 LEU A 12 -12.036 -2.500 7.178 1.00 0.00 C ATOM 0 H LEU A 12 -13.290 0.119 4.255 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.971 0.453 6.895 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.309 -0.955 4.239 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.409 -1.179 5.725 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.403 -1.590 5.781 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.075 -3.956 5.120 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.618 -2.854 3.799 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.358 -3.626 4.790 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.750 -3.259 7.498 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.033 -2.927 7.168 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.065 -1.659 7.871 1.00 0.00 H new ATOM 206 N LYS A 13 -9.831 1.680 6.262 1.00 0.00 N ATOM 207 CA LYS A 13 -8.791 2.711 5.967 1.00 0.00 C ATOM 208 C LYS A 13 -7.593 2.535 6.906 1.00 0.00 C ATOM 209 O LYS A 13 -7.562 1.631 7.721 1.00 0.00 O ATOM 210 CB LYS A 13 -9.482 4.056 6.217 1.00 0.00 C ATOM 211 CG LYS A 13 -9.158 5.024 5.076 1.00 0.00 C ATOM 212 CD LYS A 13 -9.990 6.299 5.236 1.00 0.00 C ATOM 213 CE LYS A 13 -10.356 6.848 3.856 1.00 0.00 C ATOM 214 NZ LYS A 13 -9.061 7.269 3.253 1.00 0.00 N ATOM 0 H LYS A 13 -9.689 1.160 7.128 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.409 2.635 4.949 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.560 3.914 6.290 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.150 4.475 7.167 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.096 5.267 5.082 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.372 4.555 4.115 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.895 6.086 5.806 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.427 7.045 5.798 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.847 6.089 3.247 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.046 7.688 3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.097 8.283 3.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.290 7.093 3.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.890 6.725 2.383 1.00 0.00 H new ATOM 228 N GLY A 14 -6.610 3.394 6.799 1.00 0.00 N ATOM 229 CA GLY A 14 -5.413 3.285 7.683 1.00 0.00 C ATOM 230 C GLY A 14 -4.141 3.310 6.833 1.00 0.00 C ATOM 231 O GLY A 14 -4.187 3.150 5.628 1.00 0.00 O ATOM 0 H GLY A 14 -6.587 4.168 6.135 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.401 4.108 8.398 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.458 2.362 8.260 1.00 0.00 H new ATOM 235 N GLU A 15 -3.007 3.509 7.456 1.00 0.00 N ATOM 236 CA GLU A 15 -1.721 3.547 6.694 1.00 0.00 C ATOM 237 C GLU A 15 -0.862 2.328 7.044 1.00 0.00 C ATOM 238 O GLU A 15 -1.137 1.620 7.995 1.00 0.00 O ATOM 239 CB GLU A 15 -1.029 4.844 7.136 1.00 0.00 C ATOM 240 CG GLU A 15 -0.823 4.843 8.655 1.00 0.00 C ATOM 241 CD GLU A 15 0.300 5.816 9.018 1.00 0.00 C ATOM 242 OE1 GLU A 15 0.363 6.871 8.408 1.00 0.00 O ATOM 243 OE2 GLU A 15 1.078 5.490 9.899 1.00 0.00 O ATOM 0 H GLU A 15 -2.916 3.647 8.462 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.880 3.522 5.616 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.068 4.942 6.631 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.632 5.704 6.844 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.746 5.132 9.158 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.574 3.839 8.998 1.00 0.00 H new ATOM 250 N THR A 16 0.176 2.081 6.283 1.00 0.00 N ATOM 251 CA THR A 16 1.057 0.907 6.573 1.00 0.00 C ATOM 252 C THR A 16 2.414 1.067 5.881 1.00 0.00 C ATOM 253 O THR A 16 2.537 1.756 4.886 1.00 0.00 O ATOM 254 CB THR A 16 0.307 -0.310 6.019 1.00 0.00 C ATOM 255 OG1 THR A 16 1.088 -1.478 6.229 1.00 0.00 O ATOM 256 CG2 THR A 16 0.048 -0.133 4.519 1.00 0.00 C ATOM 0 H THR A 16 0.451 2.640 5.475 1.00 0.00 H new ATOM 0 HA THR A 16 1.260 0.806 7.639 1.00 0.00 H new ATOM 0 HB THR A 16 -0.648 -0.406 6.535 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.611 -2.258 5.877 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.485 -1.003 4.137 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.554 0.761 4.357 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.998 -0.031 3.995 1.00 0.00 H new ATOM 264 N THR A 17 3.431 0.429 6.405 1.00 0.00 N ATOM 265 CA THR A 17 4.788 0.531 5.789 1.00 0.00 C ATOM 266 C THR A 17 5.470 -0.837 5.786 1.00 0.00 C ATOM 267 O THR A 17 5.117 -1.715 6.550 1.00 0.00 O ATOM 268 CB THR A 17 5.563 1.500 6.683 1.00 0.00 C ATOM 269 OG1 THR A 17 5.625 0.975 8.002 1.00 0.00 O ATOM 270 CG2 THR A 17 4.866 2.863 6.707 1.00 0.00 C ATOM 0 H THR A 17 3.379 -0.160 7.236 1.00 0.00 H new ATOM 0 HA THR A 17 4.742 0.873 4.755 1.00 0.00 H new ATOM 0 HB THR A 17 6.571 1.624 6.288 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.123 1.593 8.577 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.425 3.546 7.346 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.821 3.267 5.696 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.855 2.748 7.096 1.00 0.00 H new ATOM 278 N THR A 18 6.446 -1.020 4.933 1.00 0.00 N ATOM 279 CA THR A 18 7.157 -2.323 4.877 1.00 0.00 C ATOM 280 C THR A 18 8.643 -2.082 4.544 1.00 0.00 C ATOM 281 O THR A 18 9.019 -1.031 4.062 1.00 0.00 O ATOM 282 CB THR A 18 6.396 -3.127 3.784 1.00 0.00 C ATOM 283 OG1 THR A 18 5.701 -4.198 4.405 1.00 0.00 O ATOM 284 CG2 THR A 18 7.342 -3.702 2.723 1.00 0.00 C ATOM 0 H THR A 18 6.779 -0.317 4.273 1.00 0.00 H new ATOM 0 HA THR A 18 7.161 -2.874 5.817 1.00 0.00 H new ATOM 0 HB THR A 18 5.709 -2.444 3.285 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.288 -3.882 5.235 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.765 -4.255 1.982 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.877 -2.888 2.233 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.058 -4.372 3.199 1.00 0.00 H new ATOM 292 N GLU A 19 9.475 -3.062 4.787 1.00 0.00 N ATOM 293 CA GLU A 19 10.927 -2.919 4.476 1.00 0.00 C ATOM 294 C GLU A 19 11.337 -3.989 3.462 1.00 0.00 C ATOM 295 O GLU A 19 11.259 -5.172 3.735 1.00 0.00 O ATOM 296 CB GLU A 19 11.645 -3.136 5.807 1.00 0.00 C ATOM 297 CG GLU A 19 13.110 -2.715 5.671 1.00 0.00 C ATOM 298 CD GLU A 19 13.988 -3.631 6.524 1.00 0.00 C ATOM 299 OE1 GLU A 19 13.855 -3.586 7.736 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.779 -4.363 5.952 1.00 0.00 O ATOM 0 H GLU A 19 9.208 -3.960 5.190 1.00 0.00 H new ATOM 0 HA GLU A 19 11.171 -1.948 4.044 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.160 -2.556 6.593 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.582 -4.184 6.100 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.419 -2.768 4.627 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.232 -1.679 5.988 1.00 0.00 H new ATOM 307 N ALA A 20 11.759 -3.584 2.291 1.00 0.00 N ATOM 308 CA ALA A 20 12.159 -4.581 1.253 1.00 0.00 C ATOM 309 C ALA A 20 13.223 -3.996 0.320 1.00 0.00 C ATOM 310 O ALA A 20 13.627 -2.857 0.458 1.00 0.00 O ATOM 311 CB ALA A 20 10.873 -4.871 0.479 1.00 0.00 C ATOM 0 H ALA A 20 11.844 -2.607 2.009 1.00 0.00 H new ATOM 0 HA ALA A 20 12.592 -5.480 1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.078 -5.598 -0.307 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.122 -5.273 1.159 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.501 -3.949 0.033 1.00 0.00 H new ATOM 317 N VAL A 21 13.674 -4.775 -0.630 1.00 0.00 N ATOM 318 CA VAL A 21 14.715 -4.283 -1.587 1.00 0.00 C ATOM 319 C VAL A 21 14.209 -3.052 -2.338 1.00 0.00 C ATOM 320 O VAL A 21 14.956 -2.133 -2.621 1.00 0.00 O ATOM 321 CB VAL A 21 14.946 -5.444 -2.569 1.00 0.00 C ATOM 322 CG1 VAL A 21 13.646 -5.781 -3.314 1.00 0.00 C ATOM 323 CG2 VAL A 21 16.026 -5.053 -3.583 1.00 0.00 C ATOM 0 H VAL A 21 13.366 -5.735 -0.786 1.00 0.00 H new ATOM 0 HA VAL A 21 15.632 -3.992 -1.074 1.00 0.00 H new ATOM 0 HB VAL A 21 15.269 -6.320 -2.006 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.826 -6.604 -4.005 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.880 -6.071 -2.595 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.309 -4.907 -3.871 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.188 -5.877 -4.278 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.704 -4.170 -4.136 1.00 0.00 H new ATOM 0 HG23 VAL A 21 16.956 -4.833 -3.058 1.00 0.00 H new ATOM 333 N ASP A 22 12.950 -3.046 -2.680 1.00 0.00 N ATOM 334 CA ASP A 22 12.387 -1.900 -3.438 1.00 0.00 C ATOM 335 C ASP A 22 10.892 -1.765 -3.147 1.00 0.00 C ATOM 336 O ASP A 22 10.253 -2.701 -2.703 1.00 0.00 O ATOM 337 CB ASP A 22 12.627 -2.280 -4.896 1.00 0.00 C ATOM 338 CG ASP A 22 12.132 -1.156 -5.810 1.00 0.00 C ATOM 339 OD1 ASP A 22 12.388 -0.006 -5.493 1.00 0.00 O ATOM 340 OD2 ASP A 22 11.506 -1.465 -6.810 1.00 0.00 O ATOM 0 H ASP A 22 12.286 -3.790 -2.465 1.00 0.00 H new ATOM 0 HA ASP A 22 12.840 -0.943 -3.177 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.689 -2.459 -5.065 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.106 -3.208 -5.130 1.00 0.00 H new ATOM 345 N ALA A 23 10.331 -0.608 -3.389 1.00 0.00 N ATOM 346 CA ALA A 23 8.873 -0.408 -3.122 1.00 0.00 C ATOM 347 C ALA A 23 8.043 -1.382 -3.961 1.00 0.00 C ATOM 348 O ALA A 23 6.996 -1.833 -3.541 1.00 0.00 O ATOM 349 CB ALA A 23 8.579 1.038 -3.526 1.00 0.00 C ATOM 0 H ALA A 23 10.819 0.207 -3.760 1.00 0.00 H new ATOM 0 HA ALA A 23 8.620 -0.592 -2.078 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.524 1.256 -3.357 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.190 1.714 -2.928 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.813 1.176 -4.582 1.00 0.00 H new ATOM 355 N ALA A 24 8.510 -1.716 -5.140 1.00 0.00 N ATOM 356 CA ALA A 24 7.753 -2.672 -6.008 1.00 0.00 C ATOM 357 C ALA A 24 7.578 -4.009 -5.281 1.00 0.00 C ATOM 358 O ALA A 24 6.505 -4.582 -5.263 1.00 0.00 O ATOM 359 CB ALA A 24 8.616 -2.853 -7.260 1.00 0.00 C ATOM 0 H ALA A 24 9.382 -1.368 -5.538 1.00 0.00 H new ATOM 0 HA ALA A 24 6.757 -2.305 -6.255 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.123 -3.543 -7.945 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.751 -1.889 -7.751 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.588 -3.256 -6.977 1.00 0.00 H new ATOM 365 N THR A 25 8.628 -4.497 -4.672 1.00 0.00 N ATOM 366 CA THR A 25 8.534 -5.790 -3.930 1.00 0.00 C ATOM 367 C THR A 25 7.585 -5.631 -2.735 1.00 0.00 C ATOM 368 O THR A 25 6.745 -6.479 -2.478 1.00 0.00 O ATOM 369 CB THR A 25 9.972 -6.090 -3.463 1.00 0.00 C ATOM 370 OG1 THR A 25 10.763 -6.447 -4.588 1.00 0.00 O ATOM 371 CG2 THR A 25 9.981 -7.246 -2.450 1.00 0.00 C ATOM 0 H THR A 25 9.547 -4.055 -4.657 1.00 0.00 H new ATOM 0 HA THR A 25 8.139 -6.601 -4.542 1.00 0.00 H new ATOM 0 HB THR A 25 10.380 -5.200 -2.983 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.469 -7.066 -4.308 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.005 -7.443 -2.132 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.378 -6.975 -1.584 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.567 -8.141 -2.915 1.00 0.00 H new ATOM 379 N ALA A 26 7.727 -4.560 -1.997 1.00 0.00 N ATOM 380 CA ALA A 26 6.851 -4.357 -0.808 1.00 0.00 C ATOM 381 C ALA A 26 5.381 -4.295 -1.223 1.00 0.00 C ATOM 382 O ALA A 26 4.578 -5.089 -0.779 1.00 0.00 O ATOM 383 CB ALA A 26 7.284 -3.022 -0.192 1.00 0.00 C ATOM 0 H ALA A 26 8.409 -3.821 -2.167 1.00 0.00 H new ATOM 0 HA ALA A 26 6.948 -5.180 -0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.677 -2.814 0.689 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.334 -3.078 0.096 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.150 -2.224 -0.922 1.00 0.00 H new ATOM 389 N GLU A 27 5.020 -3.344 -2.057 1.00 0.00 N ATOM 390 CA GLU A 27 3.587 -3.199 -2.482 1.00 0.00 C ATOM 391 C GLU A 27 2.942 -4.549 -2.847 1.00 0.00 C ATOM 392 O GLU A 27 1.744 -4.717 -2.711 1.00 0.00 O ATOM 393 CB GLU A 27 3.597 -2.240 -3.682 1.00 0.00 C ATOM 394 CG GLU A 27 4.364 -2.853 -4.862 1.00 0.00 C ATOM 395 CD GLU A 27 3.615 -2.569 -6.167 1.00 0.00 C ATOM 396 OE1 GLU A 27 3.002 -1.518 -6.261 1.00 0.00 O ATOM 397 OE2 GLU A 27 3.667 -3.409 -7.051 1.00 0.00 O ATOM 0 H GLU A 27 5.659 -2.660 -2.463 1.00 0.00 H new ATOM 0 HA GLU A 27 2.983 -2.810 -1.662 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.574 -2.017 -3.984 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.058 -1.295 -3.394 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.370 -2.436 -4.910 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.471 -3.928 -4.719 1.00 0.00 H new ATOM 404 N LYS A 28 3.721 -5.516 -3.271 1.00 0.00 N ATOM 405 CA LYS A 28 3.131 -6.850 -3.594 1.00 0.00 C ATOM 406 C LYS A 28 2.678 -7.493 -2.286 1.00 0.00 C ATOM 407 O LYS A 28 1.597 -8.041 -2.187 1.00 0.00 O ATOM 408 CB LYS A 28 4.258 -7.659 -4.236 1.00 0.00 C ATOM 409 CG LYS A 28 4.719 -6.968 -5.520 1.00 0.00 C ATOM 410 CD LYS A 28 6.149 -7.405 -5.849 1.00 0.00 C ATOM 411 CE LYS A 28 6.113 -8.563 -6.850 1.00 0.00 C ATOM 412 NZ LYS A 28 7.480 -8.604 -7.440 1.00 0.00 N ATOM 0 H LYS A 28 4.729 -5.439 -3.406 1.00 0.00 H new ATOM 0 HA LYS A 28 2.274 -6.791 -4.264 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.093 -7.753 -3.542 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.913 -8.669 -4.458 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.051 -7.223 -6.343 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.677 -5.886 -5.399 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.709 -6.568 -6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.665 -7.713 -4.939 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.867 -9.504 -6.357 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.357 -8.398 -7.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.534 -9.374 -8.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.683 -7.698 -7.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.178 -8.769 -6.687 1.00 0.00 H new ATOM 426 N VAL A 29 3.496 -7.389 -1.270 1.00 0.00 N ATOM 427 CA VAL A 29 3.122 -7.949 0.063 1.00 0.00 C ATOM 428 C VAL A 29 1.994 -7.093 0.646 1.00 0.00 C ATOM 429 O VAL A 29 1.042 -7.603 1.206 1.00 0.00 O ATOM 430 CB VAL A 29 4.414 -7.852 0.906 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.108 -7.927 2.411 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.346 -9.005 0.527 1.00 0.00 C ATOM 0 H VAL A 29 4.410 -6.938 -1.307 1.00 0.00 H new ATOM 0 HA VAL A 29 2.761 -8.977 0.028 1.00 0.00 H new ATOM 0 HB VAL A 29 4.887 -6.892 0.700 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.038 -7.856 2.975 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.450 -7.104 2.690 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.619 -8.875 2.636 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.260 -8.943 1.118 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.849 -9.955 0.725 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.594 -8.939 -0.532 1.00 0.00 H new ATOM 442 N LEU A 30 2.097 -5.791 0.513 1.00 0.00 N ATOM 443 CA LEU A 30 1.032 -4.892 1.055 1.00 0.00 C ATOM 444 C LEU A 30 -0.293 -5.253 0.388 1.00 0.00 C ATOM 445 O LEU A 30 -1.344 -5.175 0.988 1.00 0.00 O ATOM 446 CB LEU A 30 1.475 -3.464 0.690 1.00 0.00 C ATOM 447 CG LEU A 30 2.611 -2.936 1.614 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.030 -2.325 2.884 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.599 -4.033 2.024 1.00 0.00 C ATOM 0 H LEU A 30 2.872 -5.314 0.053 1.00 0.00 H new ATOM 0 HA LEU A 30 0.895 -4.986 2.132 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.816 -3.447 -0.345 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.618 -2.794 0.755 1.00 0.00 H new ATOM 0 HG LEU A 30 3.146 -2.185 1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.840 -1.962 3.517 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.374 -1.495 2.621 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.459 -3.081 3.423 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.369 -3.607 2.667 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.068 -4.818 2.563 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.064 -4.456 1.133 1.00 0.00 H new ATOM 461 N LYS A 31 -0.234 -5.705 -0.844 1.00 0.00 N ATOM 462 CA LYS A 31 -1.479 -6.139 -1.548 1.00 0.00 C ATOM 463 C LYS A 31 -2.077 -7.295 -0.759 1.00 0.00 C ATOM 464 O LYS A 31 -3.266 -7.371 -0.527 1.00 0.00 O ATOM 465 CB LYS A 31 -1.016 -6.642 -2.915 1.00 0.00 C ATOM 466 CG LYS A 31 -2.165 -6.537 -3.927 1.00 0.00 C ATOM 467 CD LYS A 31 -3.177 -7.671 -3.698 1.00 0.00 C ATOM 468 CE LYS A 31 -2.474 -9.032 -3.799 1.00 0.00 C ATOM 469 NZ LYS A 31 -3.276 -9.820 -4.777 1.00 0.00 N ATOM 0 H LYS A 31 0.623 -5.791 -1.390 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.219 -5.344 -1.643 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.163 -6.056 -3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.682 -7.677 -2.837 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.661 -5.571 -3.827 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.772 -6.590 -4.942 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.640 -7.564 -2.717 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.977 -7.610 -4.436 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.444 -8.918 -4.137 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.438 -9.529 -2.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.852 -10.762 -4.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.250 -9.920 -4.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.287 -9.328 -5.693 1.00 0.00 H new ATOM 483 N GLN A 32 -1.223 -8.185 -0.321 1.00 0.00 N ATOM 484 CA GLN A 32 -1.685 -9.349 0.492 1.00 0.00 C ATOM 485 C GLN A 32 -2.467 -8.834 1.705 1.00 0.00 C ATOM 486 O GLN A 32 -3.519 -9.342 2.045 1.00 0.00 O ATOM 487 CB GLN A 32 -0.412 -10.060 0.932 1.00 0.00 C ATOM 488 CG GLN A 32 -0.621 -11.575 0.880 1.00 0.00 C ATOM 489 CD GLN A 32 -0.145 -12.111 -0.472 1.00 0.00 C ATOM 490 OE1 GLN A 32 -0.808 -11.937 -1.475 1.00 0.00 O ATOM 491 NE2 GLN A 32 0.985 -12.759 -0.542 1.00 0.00 N ATOM 0 H GLN A 32 -0.218 -8.154 -0.494 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.341 -10.020 -0.062 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.417 -9.775 0.284 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.145 -9.755 1.944 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.070 -12.056 1.688 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.675 -11.812 1.027 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.542 -12.905 0.300 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.312 -13.119 -1.439 1.00 0.00 H new ATOM 500 N TYR A 33 -1.970 -7.791 2.330 1.00 0.00 N ATOM 501 CA TYR A 33 -2.693 -7.191 3.492 1.00 0.00 C ATOM 502 C TYR A 33 -4.028 -6.639 2.983 1.00 0.00 C ATOM 503 O TYR A 33 -5.067 -6.825 3.588 1.00 0.00 O ATOM 504 CB TYR A 33 -1.782 -6.064 3.994 1.00 0.00 C ATOM 505 CG TYR A 33 -2.471 -5.317 5.102 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.476 -5.848 6.390 1.00 0.00 C ATOM 507 CD2 TYR A 33 -3.113 -4.103 4.837 1.00 0.00 C ATOM 508 CE1 TYR A 33 -3.122 -5.170 7.422 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.760 -3.420 5.870 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.766 -3.953 7.165 1.00 0.00 C ATOM 511 OH TYR A 33 -4.406 -3.281 8.187 1.00 0.00 O ATOM 0 H TYR A 33 -1.094 -7.331 2.083 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.904 -7.900 4.292 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.839 -6.477 4.351 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.543 -5.384 3.176 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.979 -6.786 6.589 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.109 -3.695 3.837 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.126 -5.583 8.420 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.255 -2.481 5.670 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.800 -2.454 7.838 1.00 0.00 H new ATOM 521 N ILE A 34 -3.994 -5.989 1.850 1.00 0.00 N ATOM 522 CA ILE A 34 -5.247 -5.442 1.249 1.00 0.00 C ATOM 523 C ILE A 34 -6.164 -6.613 0.873 1.00 0.00 C ATOM 524 O ILE A 34 -7.374 -6.494 0.865 1.00 0.00 O ATOM 525 CB ILE A 34 -4.788 -4.688 -0.007 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.821 -3.550 0.398 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.005 -4.137 -0.771 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.580 -2.342 0.959 1.00 0.00 C ATOM 0 H ILE A 34 -3.146 -5.812 1.311 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.799 -4.789 1.925 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.260 -5.373 -0.670 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.117 -3.918 1.145 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.235 -3.243 -0.468 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.666 -3.604 -1.660 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.653 -4.962 -1.067 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.559 -3.454 -0.128 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.870 -1.562 1.233 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.265 -1.960 0.203 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.145 -2.645 1.841 1.00 0.00 H new ATOM 540 N ASN A 35 -5.581 -7.747 0.562 1.00 0.00 N ATOM 541 CA ASN A 35 -6.391 -8.945 0.184 1.00 0.00 C ATOM 542 C ASN A 35 -7.347 -9.323 1.320 1.00 0.00 C ATOM 543 O ASN A 35 -8.404 -9.880 1.093 1.00 0.00 O ATOM 544 CB ASN A 35 -5.368 -10.060 -0.048 1.00 0.00 C ATOM 545 CG ASN A 35 -5.995 -11.158 -0.908 1.00 0.00 C ATOM 546 OD1 ASN A 35 -6.069 -12.300 -0.499 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.453 -10.860 -2.093 1.00 0.00 N ATOM 0 H ASN A 35 -4.572 -7.893 0.554 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.005 -8.763 -0.698 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.483 -9.659 -0.541 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.042 -10.473 0.907 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.873 -11.585 -2.675 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.392 -9.902 -2.437 1.00 0.00 H new ATOM 554 N ASP A 36 -6.979 -9.021 2.540 1.00 0.00 N ATOM 555 CA ASP A 36 -7.859 -9.357 3.700 1.00 0.00 C ATOM 556 C ASP A 36 -8.935 -8.282 3.876 1.00 0.00 C ATOM 557 O ASP A 36 -10.110 -8.581 3.979 1.00 0.00 O ATOM 558 CB ASP A 36 -6.925 -9.385 4.911 1.00 0.00 C ATOM 559 CG ASP A 36 -7.710 -9.818 6.150 1.00 0.00 C ATOM 560 OD1 ASP A 36 -8.669 -9.142 6.486 1.00 0.00 O ATOM 561 OD2 ASP A 36 -7.339 -10.817 6.743 1.00 0.00 O ATOM 0 H ASP A 36 -6.105 -8.555 2.783 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.378 -10.306 3.564 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.100 -10.074 4.731 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.489 -8.399 5.070 1.00 0.00 H new ATOM 566 N ASN A 37 -8.539 -7.034 3.910 1.00 0.00 N ATOM 567 CA ASN A 37 -9.536 -5.931 4.079 1.00 0.00 C ATOM 568 C ASN A 37 -10.525 -5.933 2.911 1.00 0.00 C ATOM 569 O ASN A 37 -11.667 -5.539 3.053 1.00 0.00 O ATOM 570 CB ASN A 37 -8.716 -4.639 4.084 1.00 0.00 C ATOM 571 CG ASN A 37 -7.737 -4.658 5.259 1.00 0.00 C ATOM 572 OD1 ASN A 37 -6.679 -5.251 5.175 1.00 0.00 O ATOM 573 ND2 ASN A 37 -8.046 -4.031 6.361 1.00 0.00 N ATOM 0 H ASN A 37 -7.569 -6.731 3.828 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.119 -6.042 4.994 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.171 -4.538 3.145 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.378 -3.776 4.163 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.400 -4.039 7.150 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.933 -3.533 6.433 1.00 0.00 H new ATOM 580 N GLY A 38 -10.090 -6.377 1.758 1.00 0.00 N ATOM 581 CA GLY A 38 -10.996 -6.412 0.573 1.00 0.00 C ATOM 582 C GLY A 38 -11.041 -5.030 -0.081 1.00 0.00 C ATOM 583 O GLY A 38 -12.042 -4.637 -0.649 1.00 0.00 O ATOM 0 H GLY A 38 -9.144 -6.717 1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.644 -7.153 -0.144 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.998 -6.714 0.878 1.00 0.00 H new ATOM 587 N ILE A 39 -9.962 -4.291 -0.004 1.00 0.00 N ATOM 588 CA ILE A 39 -9.936 -2.931 -0.622 1.00 0.00 C ATOM 589 C ILE A 39 -8.896 -2.884 -1.747 1.00 0.00 C ATOM 590 O ILE A 39 -7.848 -2.282 -1.609 1.00 0.00 O ATOM 591 CB ILE A 39 -9.551 -1.977 0.517 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.581 -2.074 1.657 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.504 -0.538 -0.007 1.00 0.00 C ATOM 594 CD1 ILE A 39 -11.983 -1.718 1.143 1.00 0.00 C ATOM 0 H ILE A 39 -9.098 -4.572 0.460 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.894 -2.660 -1.065 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.569 -2.258 0.897 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.583 -3.083 2.069 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.301 -1.400 2.467 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.230 0.136 0.805 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.764 -0.465 -0.804 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.484 -0.260 -0.395 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.700 -1.791 1.961 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.980 -0.700 0.753 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.266 -2.410 0.349 1.00 0.00 H new ATOM 606 N ASP A 40 -9.184 -3.513 -2.857 1.00 0.00 N ATOM 607 CA ASP A 40 -8.223 -3.508 -4.001 1.00 0.00 C ATOM 608 C ASP A 40 -8.869 -2.850 -5.222 1.00 0.00 C ATOM 609 O ASP A 40 -9.638 -3.469 -5.934 1.00 0.00 O ATOM 610 CB ASP A 40 -7.928 -4.983 -4.278 1.00 0.00 C ATOM 611 CG ASP A 40 -6.641 -5.392 -3.559 1.00 0.00 C ATOM 612 OD1 ASP A 40 -5.689 -4.631 -3.613 1.00 0.00 O ATOM 613 OD2 ASP A 40 -6.629 -6.458 -2.967 1.00 0.00 O ATOM 0 H ASP A 40 -10.047 -4.032 -3.021 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.315 -2.948 -3.779 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.759 -5.601 -3.937 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.826 -5.149 -5.350 1.00 0.00 H new ATOM 618 N GLY A 41 -8.566 -1.600 -5.464 1.00 0.00 N ATOM 619 CA GLY A 41 -9.166 -0.894 -6.635 1.00 0.00 C ATOM 620 C GLY A 41 -8.062 -0.256 -7.480 1.00 0.00 C ATOM 621 O GLY A 41 -7.613 -0.825 -8.457 1.00 0.00 O ATOM 0 H GLY A 41 -7.928 -1.038 -4.900 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.739 -1.597 -7.240 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.862 -0.128 -6.292 1.00 0.00 H new ATOM 625 N GLU A 42 -7.630 0.926 -7.116 1.00 0.00 N ATOM 626 CA GLU A 42 -6.560 1.611 -7.904 1.00 0.00 C ATOM 627 C GLU A 42 -5.468 2.148 -6.974 1.00 0.00 C ATOM 628 O GLU A 42 -5.726 2.959 -6.105 1.00 0.00 O ATOM 629 CB GLU A 42 -7.271 2.768 -8.620 1.00 0.00 C ATOM 630 CG GLU A 42 -7.314 2.499 -10.127 1.00 0.00 C ATOM 631 CD GLU A 42 -8.528 3.202 -10.737 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.630 2.718 -10.538 1.00 0.00 O ATOM 633 OE2 GLU A 42 -8.335 4.212 -11.394 1.00 0.00 O ATOM 0 H GLU A 42 -7.972 1.446 -6.308 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.072 0.934 -8.604 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.284 2.880 -8.232 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.749 3.705 -8.423 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.398 2.858 -10.597 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.369 1.427 -10.314 1.00 0.00 H new ATOM 640 N TRP A 43 -4.250 1.706 -7.161 1.00 0.00 N ATOM 641 CA TRP A 43 -3.132 2.194 -6.300 1.00 0.00 C ATOM 642 C TRP A 43 -2.372 3.305 -7.027 1.00 0.00 C ATOM 643 O TRP A 43 -2.554 3.520 -8.211 1.00 0.00 O ATOM 644 CB TRP A 43 -2.195 0.996 -6.106 1.00 0.00 C ATOM 645 CG TRP A 43 -2.805 -0.062 -5.236 1.00 0.00 C ATOM 646 CD1 TRP A 43 -4.124 -0.362 -5.124 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.108 -0.979 -4.354 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.265 -1.420 -4.249 1.00 0.00 N ATOM 649 CE2 TRP A 43 -3.054 -1.827 -3.740 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.755 -1.152 -4.036 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.670 -2.815 -2.839 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.362 -2.144 -3.125 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.318 -2.973 -2.527 1.00 0.00 C ATOM 0 H TRP A 43 -3.982 1.027 -7.874 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.500 2.585 -5.352 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.949 0.568 -7.078 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.260 1.336 -5.661 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.930 0.144 -5.635 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.159 -1.848 -4.009 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.010 -0.518 -4.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.412 -3.455 -2.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.683 -2.269 -2.884 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.010 -3.734 -1.825 1.00 0.00 H new ATOM 664 N THR A 44 -1.502 3.989 -6.333 1.00 0.00 N ATOM 665 CA THR A 44 -0.696 5.066 -6.981 1.00 0.00 C ATOM 666 C THR A 44 0.672 5.141 -6.307 1.00 0.00 C ATOM 667 O THR A 44 0.776 5.155 -5.095 1.00 0.00 O ATOM 668 CB THR A 44 -1.473 6.369 -6.775 1.00 0.00 C ATOM 669 OG1 THR A 44 -1.563 6.656 -5.388 1.00 0.00 O ATOM 670 CG2 THR A 44 -2.879 6.238 -7.367 1.00 0.00 C ATOM 0 H THR A 44 -1.314 3.848 -5.341 1.00 0.00 H new ATOM 0 HA THR A 44 -0.537 4.878 -8.043 1.00 0.00 H new ATOM 0 HB THR A 44 -0.949 7.181 -7.279 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.903 6.120 -4.900 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.425 7.169 -7.216 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.806 6.028 -8.434 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.408 5.423 -6.872 1.00 0.00 H new ATOM 678 N TYR A 45 1.721 5.176 -7.085 1.00 0.00 N ATOM 679 CA TYR A 45 3.091 5.234 -6.496 1.00 0.00 C ATOM 680 C TYR A 45 3.627 6.669 -6.536 1.00 0.00 C ATOM 681 O TYR A 45 3.218 7.471 -7.354 1.00 0.00 O ATOM 682 CB TYR A 45 3.939 4.317 -7.384 1.00 0.00 C ATOM 683 CG TYR A 45 5.357 4.259 -6.862 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.601 3.965 -5.514 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.429 4.499 -7.730 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.916 3.911 -5.037 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.743 4.444 -7.252 1.00 0.00 C ATOM 688 CZ TYR A 45 7.987 4.150 -5.905 1.00 0.00 C ATOM 689 OH TYR A 45 9.283 4.097 -5.434 1.00 0.00 O ATOM 0 H TYR A 45 1.688 5.167 -8.104 1.00 0.00 H new ATOM 0 HA TYR A 45 3.107 4.922 -5.452 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.508 3.316 -7.403 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.935 4.685 -8.410 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.775 3.780 -4.843 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.242 4.727 -8.769 1.00 0.00 H new ATOM 0 HE1 TYR A 45 7.104 3.685 -3.998 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.569 4.628 -7.922 1.00 0.00 H new ATOM 0 HH TYR A 45 9.905 4.286 -6.167 1.00 0.00 H new ATOM 699 N ASP A 46 4.547 6.992 -5.662 1.00 0.00 N ATOM 700 CA ASP A 46 5.125 8.370 -5.645 1.00 0.00 C ATOM 701 C ASP A 46 6.552 8.335 -5.086 1.00 0.00 C ATOM 702 O ASP A 46 6.803 7.779 -4.033 1.00 0.00 O ATOM 703 CB ASP A 46 4.201 9.196 -4.742 1.00 0.00 C ATOM 704 CG ASP A 46 4.123 8.567 -3.348 1.00 0.00 C ATOM 705 OD1 ASP A 46 5.050 8.759 -2.579 1.00 0.00 O ATOM 706 OD2 ASP A 46 3.133 7.910 -3.073 1.00 0.00 O ATOM 0 H ASP A 46 4.924 6.358 -4.957 1.00 0.00 H new ATOM 0 HA ASP A 46 5.187 8.801 -6.644 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.572 10.218 -4.667 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.205 9.250 -5.181 1.00 0.00 H new ATOM 711 N ASP A 47 7.485 8.920 -5.793 1.00 0.00 N ATOM 712 CA ASP A 47 8.903 8.923 -5.320 1.00 0.00 C ATOM 713 C ASP A 47 9.157 10.085 -4.350 1.00 0.00 C ATOM 714 O ASP A 47 10.128 10.082 -3.616 1.00 0.00 O ATOM 715 CB ASP A 47 9.739 9.096 -6.589 1.00 0.00 C ATOM 716 CG ASP A 47 11.205 8.782 -6.282 1.00 0.00 C ATOM 717 OD1 ASP A 47 11.457 7.744 -5.694 1.00 0.00 O ATOM 718 OD2 ASP A 47 12.050 9.586 -6.640 1.00 0.00 O ATOM 0 H ASP A 47 7.326 9.397 -6.680 1.00 0.00 H new ATOM 0 HA ASP A 47 9.152 8.010 -4.779 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.371 8.434 -7.373 1.00 0.00 H new ATOM 0 HB3 ASP A 47 9.645 10.116 -6.963 1.00 0.00 H new ATOM 723 N ALA A 48 8.300 11.080 -4.341 1.00 0.00 N ATOM 724 CA ALA A 48 8.500 12.243 -3.416 1.00 0.00 C ATOM 725 C ALA A 48 8.605 11.765 -1.963 1.00 0.00 C ATOM 726 O ALA A 48 9.250 12.389 -1.142 1.00 0.00 O ATOM 727 CB ALA A 48 7.260 13.122 -3.599 1.00 0.00 C ATOM 0 H ALA A 48 7.472 11.137 -4.933 1.00 0.00 H new ATOM 0 HA ALA A 48 9.420 12.783 -3.638 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.335 13.996 -2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.193 13.445 -4.638 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.368 12.552 -3.338 1.00 0.00 H new ATOM 733 N THR A 49 7.975 10.662 -1.646 1.00 0.00 N ATOM 734 CA THR A 49 8.032 10.135 -0.250 1.00 0.00 C ATOM 735 C THR A 49 7.805 8.619 -0.242 1.00 0.00 C ATOM 736 O THR A 49 7.262 8.080 0.700 1.00 0.00 O ATOM 737 CB THR A 49 6.907 10.860 0.499 1.00 0.00 C ATOM 738 OG1 THR A 49 6.861 10.398 1.841 1.00 0.00 O ATOM 739 CG2 THR A 49 5.559 10.592 -0.180 1.00 0.00 C ATOM 0 H THR A 49 7.422 10.103 -2.296 1.00 0.00 H new ATOM 0 HA THR A 49 9.002 10.307 0.216 1.00 0.00 H new ATOM 0 HB THR A 49 7.103 11.932 0.484 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.067 9.440 1.865 1.00 0.00 H new ATOM 0 HG21 THR A 49 4.769 11.112 0.362 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.592 10.952 -1.208 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.356 9.521 -0.177 1.00 0.00 H new ATOM 747 N LYS A 50 8.221 7.945 -1.297 1.00 0.00 N ATOM 748 CA LYS A 50 8.060 6.447 -1.423 1.00 0.00 C ATOM 749 C LYS A 50 6.747 5.937 -0.805 1.00 0.00 C ATOM 750 O LYS A 50 6.704 4.878 -0.206 1.00 0.00 O ATOM 751 CB LYS A 50 9.292 5.830 -0.730 1.00 0.00 C ATOM 752 CG LYS A 50 9.256 6.043 0.791 1.00 0.00 C ATOM 753 CD LYS A 50 10.081 7.281 1.158 1.00 0.00 C ATOM 754 CE LYS A 50 11.492 6.855 1.573 1.00 0.00 C ATOM 755 NZ LYS A 50 11.819 7.704 2.753 1.00 0.00 N ATOM 0 H LYS A 50 8.678 8.381 -2.098 1.00 0.00 H new ATOM 0 HA LYS A 50 8.002 6.156 -2.472 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.335 4.763 -0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.200 6.275 -1.138 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.226 6.168 1.126 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.653 5.165 1.301 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.131 7.962 0.308 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.600 7.823 1.972 1.00 0.00 H new ATOM 0 HE2 LYS A 50 11.526 5.796 1.827 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.206 7.012 0.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.773 7.470 3.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 11.786 8.707 2.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.127 7.529 3.509 1.00 0.00 H new ATOM 769 N THR A 51 5.685 6.686 -0.948 1.00 0.00 N ATOM 770 CA THR A 51 4.375 6.256 -0.374 1.00 0.00 C ATOM 771 C THR A 51 3.536 5.554 -1.444 1.00 0.00 C ATOM 772 O THR A 51 3.859 5.582 -2.617 1.00 0.00 O ATOM 773 CB THR A 51 3.697 7.551 0.080 1.00 0.00 C ATOM 774 OG1 THR A 51 4.558 8.246 0.971 1.00 0.00 O ATOM 775 CG2 THR A 51 2.383 7.222 0.791 1.00 0.00 C ATOM 0 H THR A 51 5.668 7.580 -1.439 1.00 0.00 H new ATOM 0 HA THR A 51 4.494 5.550 0.448 1.00 0.00 H new ATOM 0 HB THR A 51 3.489 8.176 -0.789 1.00 0.00 H new ATOM 0 HG1 THR A 51 5.483 7.961 0.821 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.902 8.146 1.113 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.723 6.689 0.107 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.586 6.597 1.660 1.00 0.00 H new ATOM 783 N TRP A 52 2.464 4.919 -1.044 1.00 0.00 N ATOM 784 CA TRP A 52 1.597 4.207 -2.025 1.00 0.00 C ATOM 785 C TRP A 52 0.127 4.552 -1.779 1.00 0.00 C ATOM 786 O TRP A 52 -0.194 5.406 -0.974 1.00 0.00 O ATOM 787 CB TRP A 52 1.821 2.727 -1.750 1.00 0.00 C ATOM 788 CG TRP A 52 3.086 2.262 -2.389 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.281 2.146 -1.768 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.292 1.829 -3.757 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.213 1.681 -2.679 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.649 1.470 -3.922 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.436 1.722 -4.859 1.00 0.00 C ATOM 794 CZ2 TRP A 52 5.139 1.018 -5.148 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.920 1.267 -6.096 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.271 0.916 -6.240 1.00 0.00 C ATOM 0 H TRP A 52 2.152 4.864 -0.074 1.00 0.00 H new ATOM 0 HA TRP A 52 1.835 4.484 -3.052 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.865 2.554 -0.675 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.980 2.149 -2.132 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.476 2.378 -0.731 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.195 1.515 -2.460 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.395 1.991 -4.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.180 0.749 -5.253 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.250 1.187 -6.939 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.640 0.567 -7.193 1.00 0.00 H new ATOM 807 N THR A 53 -0.769 3.878 -2.459 1.00 0.00 N ATOM 808 CA THR A 53 -2.224 4.146 -2.262 1.00 0.00 C ATOM 809 C THR A 53 -3.054 2.938 -2.709 1.00 0.00 C ATOM 810 O THR A 53 -2.540 2.001 -3.291 1.00 0.00 O ATOM 811 CB THR A 53 -2.536 5.364 -3.136 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.551 6.366 -2.925 1.00 0.00 O ATOM 813 CG2 THR A 53 -3.913 5.921 -2.771 1.00 0.00 C ATOM 0 H THR A 53 -0.553 3.153 -3.143 1.00 0.00 H new ATOM 0 HA THR A 53 -2.466 4.328 -1.215 1.00 0.00 H new ATOM 0 HB THR A 53 -2.532 5.064 -4.184 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.611 7.038 -3.635 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.132 6.788 -3.395 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.671 5.155 -2.935 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.919 6.218 -1.722 1.00 0.00 H new ATOM 821 N VAL A 54 -4.333 2.953 -2.430 1.00 0.00 N ATOM 822 CA VAL A 54 -5.214 1.807 -2.821 1.00 0.00 C ATOM 823 C VAL A 54 -6.686 2.190 -2.607 1.00 0.00 C ATOM 824 O VAL A 54 -7.273 1.895 -1.583 1.00 0.00 O ATOM 825 CB VAL A 54 -4.788 0.631 -1.908 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.741 1.084 -0.452 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.775 -0.538 -2.027 1.00 0.00 C ATOM 0 H VAL A 54 -4.809 3.714 -1.945 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.113 1.536 -3.872 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.799 0.303 -2.228 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.440 0.248 0.180 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.021 1.896 -0.347 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.728 1.432 -0.147 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.455 -1.352 -1.377 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.770 -0.206 -1.730 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.802 -0.887 -3.059 1.00 0.00 H new ATOM 837 N THR A 55 -7.278 2.843 -3.574 1.00 0.00 N ATOM 838 CA THR A 55 -8.709 3.253 -3.448 1.00 0.00 C ATOM 839 C THR A 55 -9.621 2.175 -4.040 1.00 0.00 C ATOM 840 O THR A 55 -9.479 1.796 -5.187 1.00 0.00 O ATOM 841 CB THR A 55 -8.820 4.548 -4.253 1.00 0.00 C ATOM 842 OG1 THR A 55 -7.703 5.378 -3.966 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.110 5.277 -3.876 1.00 0.00 C ATOM 0 H THR A 55 -6.829 3.111 -4.450 1.00 0.00 H new ATOM 0 HA THR A 55 -9.011 3.390 -2.410 1.00 0.00 H new ATOM 0 HB THR A 55 -8.836 4.314 -5.318 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.771 6.208 -4.482 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.188 6.200 -4.451 1.00 0.00 H new ATOM 0 HG22 THR A 55 -10.966 4.639 -4.096 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.097 5.512 -2.812 1.00 0.00 H new ATOM 851 N GLU A 56 -10.555 1.682 -3.266 1.00 0.00 N ATOM 852 CA GLU A 56 -11.482 0.626 -3.781 1.00 0.00 C ATOM 853 C GLU A 56 -12.283 1.161 -4.972 1.00 0.00 C ATOM 854 O GLU A 56 -12.549 0.387 -5.877 1.00 0.00 O ATOM 855 CB GLU A 56 -12.416 0.301 -2.613 1.00 0.00 C ATOM 856 CG GLU A 56 -12.910 -1.141 -2.742 1.00 0.00 C ATOM 857 CD GLU A 56 -14.329 -1.247 -2.180 1.00 0.00 C ATOM 858 OE1 GLU A 56 -14.591 -0.622 -1.165 1.00 0.00 O ATOM 859 OE2 GLU A 56 -15.129 -1.953 -2.772 1.00 0.00 O ATOM 860 OXT GLU A 56 -12.616 2.334 -4.958 1.00 0.00 O ATOM 0 H GLU A 56 -10.716 1.965 -2.299 1.00 0.00 H new ATOM 0 HA GLU A 56 -10.944 -0.257 -4.126 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.892 0.434 -1.666 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.262 0.988 -2.608 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.898 -1.449 -3.788 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.243 -1.815 -2.204 1.00 0.00 H new