USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 593 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 39 HIS : no HE2:sc= -1.3 K(o=-1.6,f=-5.4!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -0.248 K(o=-1.6,f=-2.8) USER MOD Set 2.1: A 49 GLN : amide:sc= -1.3 K(o=-1.3,f=-2.6) USER MOD Set 2.2: A 57 ASN : amide:sc= -0.0333 K(o=-1.3,f=-3.5) USER MOD Set 3.1: A 21 THR OG1 : rot -120:sc= -0.225 USER MOD Set 3.2: A 33 THR OG1 : rot -70:sc= -1.23 USER MOD Set 4.1: A 26 HIS : no HD1:sc= -1.43 K(o=-1.9,f=-2.5) USER MOD Set 4.2: A 55 THR OG1 : rot -119:sc= -0.494 USER MOD Single : A 5 LYS NZ :NH3+ 167:sc= 0.876 (180deg=0.724) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 30:sc= -0.0996 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.472 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.79 K(o=-1.8,f=-7!) USER MOD Single : A 16 ASN : amide:sc= -1.18 X(o=-1.2,f=-1.1) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.273 F(o=-1.1,f=-0.27) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0217 X(o=-0.022,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -133:sc= 1.22 (180deg=-0.244) USER MOD Single : A 30 TYR OH : rot 31:sc= 0.0409 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot -160:sc= -0.296 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 HIS : no HD1:sc= -1.7 X(o=-1.7,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -14.018 -1.958 0.548 1.00 0.93 N ATOM 66 CA LYS A 5 -13.721 -0.837 -0.323 1.00 0.69 C ATOM 67 C LYS A 5 -13.639 -1.246 -1.771 1.00 0.80 C ATOM 68 O LYS A 5 -14.152 -0.488 -2.587 1.00 1.75 O ATOM 69 CB LYS A 5 -12.455 -0.128 0.135 1.00 1.12 C ATOM 70 CG LYS A 5 -12.766 1.247 0.737 1.00 1.70 C ATOM 71 CD LYS A 5 -13.299 2.208 -0.327 1.00 2.15 C ATOM 72 CE LYS A 5 -14.821 2.354 -0.353 1.00 2.52 C ATOM 73 NZ LYS A 5 -15.374 2.008 -1.684 1.00 4.19 N ATOM 0 HA LYS A 5 -14.550 -0.133 -0.251 1.00 0.69 H new ATOM 0 HB2 LYS A 5 -11.940 -0.742 0.874 1.00 1.12 H new ATOM 0 HB3 LYS A 5 -11.777 -0.011 -0.710 1.00 1.12 H new ATOM 0 HG2 LYS A 5 -13.501 1.140 1.535 1.00 1.70 H new ATOM 0 HG3 LYS A 5 -11.864 1.662 1.187 1.00 1.70 H new ATOM 0 HD2 LYS A 5 -12.856 3.191 -0.164 1.00 2.15 H new ATOM 0 HD3 LYS A 5 -12.964 1.866 -1.306 1.00 2.15 H new ATOM 0 HE2 LYS A 5 -15.263 1.708 0.406 1.00 2.52 H new ATOM 0 HE3 LYS A 5 -15.094 3.378 -0.099 1.00 2.52 H new ATOM 0 HZ1 LYS A 5 -16.406 1.902 -1.614 1.00 4.19 H new ATOM 0 HZ2 LYS A 5 -15.149 2.765 -2.361 1.00 4.19 H new ATOM 0 HZ3 LYS A 5 -14.956 1.114 -2.012 1.00 4.19 H new ATOM 87 N TYR A 6 -13.057 -2.421 -2.041 1.00 0.76 N ATOM 88 CA TYR A 6 -12.925 -3.043 -3.343 1.00 0.64 C ATOM 89 C TYR A 6 -12.616 -2.016 -4.430 1.00 0.61 C ATOM 90 O TYR A 6 -13.529 -1.478 -5.047 1.00 0.71 O ATOM 91 CB TYR A 6 -14.193 -3.845 -3.636 1.00 0.71 C ATOM 92 CG TYR A 6 -14.255 -5.199 -2.956 1.00 0.80 C ATOM 93 CD1 TYR A 6 -13.466 -6.247 -3.460 1.00 2.16 C ATOM 94 CD2 TYR A 6 -15.124 -5.439 -1.874 1.00 1.70 C ATOM 95 CE1 TYR A 6 -13.553 -7.535 -2.911 1.00 2.44 C ATOM 96 CE2 TYR A 6 -15.222 -6.730 -1.319 1.00 1.77 C ATOM 97 CZ TYR A 6 -14.446 -7.790 -1.849 1.00 1.46 C ATOM 98 OH TYR A 6 -14.572 -9.060 -1.372 1.00 1.89 O ATOM 0 H TYR A 6 -12.643 -2.990 -1.302 1.00 0.76 H new ATOM 0 HA TYR A 6 -12.075 -3.726 -3.337 1.00 0.64 H new ATOM 0 HB2 TYR A 6 -15.058 -3.258 -3.327 1.00 0.71 H new ATOM 0 HB3 TYR A 6 -14.275 -3.990 -4.713 1.00 0.71 H new ATOM 0 HD1 TYR A 6 -12.786 -6.059 -4.278 1.00 2.16 H new ATOM 0 HD2 TYR A 6 -15.716 -4.632 -1.469 1.00 1.70 H new ATOM 0 HE1 TYR A 6 -12.936 -8.331 -3.301 1.00 2.44 H new ATOM 0 HE2 TYR A 6 -15.889 -6.912 -0.489 1.00 1.77 H new ATOM 0 HH TYR A 6 -15.224 -9.072 -0.641 1.00 1.89 H new ATOM 108 N TYR A 7 -11.337 -1.755 -4.701 1.00 0.53 N ATOM 109 CA TYR A 7 -10.933 -0.799 -5.696 1.00 0.51 C ATOM 110 C TYR A 7 -10.391 -1.517 -6.928 1.00 0.54 C ATOM 111 O TYR A 7 -9.945 -2.662 -6.856 1.00 0.53 O ATOM 112 CB TYR A 7 -9.888 0.089 -5.029 1.00 0.48 C ATOM 113 CG TYR A 7 -10.480 1.218 -4.209 1.00 0.53 C ATOM 114 CD1 TYR A 7 -11.369 2.122 -4.819 1.00 1.76 C ATOM 115 CD2 TYR A 7 -10.135 1.386 -2.855 1.00 1.75 C ATOM 116 CE1 TYR A 7 -11.879 3.218 -4.106 1.00 1.83 C ATOM 117 CE2 TYR A 7 -10.645 2.479 -2.133 1.00 1.79 C ATOM 118 CZ TYR A 7 -11.504 3.407 -2.760 1.00 0.81 C ATOM 119 OH TYR A 7 -11.961 4.485 -2.063 1.00 0.98 O ATOM 0 H TYR A 7 -10.558 -2.211 -4.226 1.00 0.53 H new ATOM 0 HA TYR A 7 -11.767 -0.192 -6.049 1.00 0.51 H new ATOM 0 HB2 TYR A 7 -9.260 -0.526 -4.384 1.00 0.48 H new ATOM 0 HB3 TYR A 7 -9.240 0.511 -5.797 1.00 0.48 H new ATOM 0 HD1 TYR A 7 -11.662 1.971 -5.847 1.00 1.76 H new ATOM 0 HD2 TYR A 7 -9.480 0.677 -2.372 1.00 1.75 H new ATOM 0 HE1 TYR A 7 -12.554 3.912 -4.585 1.00 1.83 H new ATOM 0 HE2 TYR A 7 -10.379 2.609 -1.095 1.00 1.79 H new ATOM 0 HH TYR A 7 -12.841 4.746 -2.405 1.00 0.98 H new ATOM 129 N THR A 8 -10.442 -0.847 -8.076 1.00 0.61 N ATOM 130 CA THR A 8 -9.969 -1.398 -9.332 1.00 0.68 C ATOM 131 C THR A 8 -8.490 -1.089 -9.475 1.00 0.65 C ATOM 132 O THR A 8 -7.999 -0.122 -8.895 1.00 0.71 O ATOM 133 CB THR A 8 -10.748 -0.758 -10.486 1.00 0.86 C ATOM 134 OG1 THR A 8 -10.826 0.631 -10.286 1.00 0.93 O ATOM 135 CG2 THR A 8 -12.166 -1.297 -10.510 1.00 0.94 C ATOM 0 H THR A 8 -10.816 0.099 -8.156 1.00 0.61 H new ATOM 0 HA THR A 8 -10.120 -2.477 -9.352 1.00 0.68 H new ATOM 0 HB THR A 8 -10.236 -0.987 -11.421 1.00 0.86 H new ATOM 0 HG1 THR A 8 -11.323 1.041 -11.025 1.00 0.93 H new ATOM 0 HG21 THR A 8 -12.716 -0.839 -11.332 1.00 0.94 H new ATOM 0 HG22 THR A 8 -12.142 -2.378 -10.647 1.00 0.94 H new ATOM 0 HG23 THR A 8 -12.661 -1.062 -9.568 1.00 0.94 H new ATOM 143 N LEU A 9 -7.773 -1.858 -10.294 1.00 0.65 N ATOM 144 CA LEU A 9 -6.368 -1.566 -10.517 1.00 0.65 C ATOM 145 C LEU A 9 -6.215 -0.178 -11.106 1.00 0.66 C ATOM 146 O LEU A 9 -5.344 0.553 -10.662 1.00 0.65 O ATOM 147 CB LEU A 9 -5.690 -2.600 -11.418 1.00 0.71 C ATOM 148 CG LEU A 9 -5.749 -4.035 -10.879 1.00 0.74 C ATOM 149 CD1 LEU A 9 -5.464 -4.094 -9.374 1.00 0.95 C ATOM 150 CD2 LEU A 9 -7.095 -4.701 -11.179 1.00 0.89 C ATOM 0 H LEU A 9 -8.135 -2.666 -10.800 1.00 0.65 H new ATOM 0 HA LEU A 9 -5.870 -1.612 -9.548 1.00 0.65 H new ATOM 0 HB2 LEU A 9 -6.160 -2.573 -12.401 1.00 0.71 H new ATOM 0 HB3 LEU A 9 -4.646 -2.318 -11.556 1.00 0.71 H new ATOM 0 HG LEU A 9 -4.966 -4.588 -11.399 1.00 0.74 H new ATOM 0 HD11 LEU A 9 -5.516 -5.128 -9.034 1.00 0.95 H new ATOM 0 HD12 LEU A 9 -4.468 -3.697 -9.176 1.00 0.95 H new ATOM 0 HD13 LEU A 9 -6.205 -3.499 -8.840 1.00 0.95 H new ATOM 0 HD21 LEU A 9 -7.096 -5.716 -10.781 1.00 0.89 H new ATOM 0 HD22 LEU A 9 -7.896 -4.128 -10.713 1.00 0.89 H new ATOM 0 HD23 LEU A 9 -7.252 -4.734 -12.257 1.00 0.89 H new ATOM 162 N GLU A 10 -7.048 0.211 -12.073 1.00 0.73 N ATOM 163 CA GLU A 10 -6.992 1.564 -12.613 1.00 0.79 C ATOM 164 C GLU A 10 -7.284 2.637 -11.566 1.00 0.66 C ATOM 165 O GLU A 10 -6.900 3.780 -11.782 1.00 0.77 O ATOM 166 CB GLU A 10 -7.901 1.729 -13.838 1.00 1.11 C ATOM 167 CG GLU A 10 -7.099 1.546 -15.135 1.00 1.73 C ATOM 168 CD GLU A 10 -7.769 2.279 -16.296 1.00 2.18 C ATOM 169 OE1 GLU A 10 -8.721 1.703 -16.865 1.00 2.45 O ATOM 170 OE2 GLU A 10 -7.315 3.408 -16.591 1.00 3.47 O ATOM 0 H GLU A 10 -7.761 -0.386 -12.492 1.00 0.73 H new ATOM 0 HA GLU A 10 -5.961 1.712 -12.936 1.00 0.79 H new ATOM 0 HB2 GLU A 10 -8.710 0.999 -13.798 1.00 1.11 H new ATOM 0 HB3 GLU A 10 -8.362 2.717 -13.825 1.00 1.11 H new ATOM 0 HG2 GLU A 10 -6.086 1.923 -14.997 1.00 1.73 H new ATOM 0 HG3 GLU A 10 -7.015 0.485 -15.369 1.00 1.73 H new ATOM 177 N GLU A 11 -7.914 2.295 -10.439 1.00 0.73 N ATOM 178 CA GLU A 11 -8.158 3.239 -9.358 1.00 0.64 C ATOM 179 C GLU A 11 -6.961 3.295 -8.402 1.00 0.48 C ATOM 180 O GLU A 11 -6.657 4.342 -7.844 1.00 0.45 O ATOM 181 CB GLU A 11 -9.446 2.850 -8.623 1.00 0.68 C ATOM 182 CG GLU A 11 -9.915 3.900 -7.616 1.00 1.09 C ATOM 183 CD GLU A 11 -10.206 5.258 -8.276 1.00 1.20 C ATOM 184 OE1 GLU A 11 -10.650 5.251 -9.445 1.00 1.79 O ATOM 185 OE2 GLU A 11 -9.971 6.303 -7.629 1.00 2.25 O ATOM 0 H GLU A 11 -8.267 1.356 -10.255 1.00 0.73 H new ATOM 0 HA GLU A 11 -8.283 4.239 -9.774 1.00 0.64 H new ATOM 0 HB2 GLU A 11 -10.236 2.682 -9.355 1.00 0.68 H new ATOM 0 HB3 GLU A 11 -9.287 1.905 -8.103 1.00 0.68 H new ATOM 0 HG2 GLU A 11 -10.815 3.543 -7.115 1.00 1.09 H new ATOM 0 HG3 GLU A 11 -9.152 4.029 -6.848 1.00 1.09 H new ATOM 192 N ILE A 12 -6.222 2.201 -8.217 1.00 0.58 N ATOM 193 CA ILE A 12 -5.118 2.202 -7.261 1.00 0.44 C ATOM 194 C ILE A 12 -3.863 2.745 -7.950 1.00 0.62 C ATOM 195 O ILE A 12 -3.104 3.528 -7.379 1.00 0.62 O ATOM 196 CB ILE A 12 -4.940 0.782 -6.691 1.00 0.45 C ATOM 197 CG1 ILE A 12 -6.274 0.301 -6.095 1.00 0.44 C ATOM 198 CG2 ILE A 12 -3.846 0.699 -5.613 1.00 0.80 C ATOM 199 CD1 ILE A 12 -6.513 -1.164 -6.467 1.00 0.66 C ATOM 0 H ILE A 12 -6.365 1.318 -8.707 1.00 0.58 H new ATOM 0 HA ILE A 12 -5.325 2.857 -6.414 1.00 0.44 H new ATOM 0 HB ILE A 12 -4.628 0.143 -7.517 1.00 0.45 H new ATOM 0 HG12 ILE A 12 -6.259 0.412 -5.011 1.00 0.44 H new ATOM 0 HG13 ILE A 12 -7.092 0.918 -6.467 1.00 0.44 H new ATOM 0 HG21 ILE A 12 -3.769 -0.326 -5.251 1.00 0.80 H new ATOM 0 HG22 ILE A 12 -2.891 1.006 -6.039 1.00 0.80 H new ATOM 0 HG23 ILE A 12 -4.102 1.358 -4.784 1.00 0.80 H new ATOM 0 HD11 ILE A 12 -7.459 -1.498 -6.042 1.00 0.66 H new ATOM 0 HD12 ILE A 12 -6.548 -1.263 -7.552 1.00 0.66 H new ATOM 0 HD13 ILE A 12 -5.702 -1.776 -6.073 1.00 0.66 H new ATOM 211 N LYS A 13 -3.690 2.404 -9.229 1.00 0.83 N ATOM 212 CA LYS A 13 -2.577 2.798 -10.089 1.00 1.15 C ATOM 213 C LYS A 13 -2.746 4.220 -10.625 1.00 1.36 C ATOM 214 O LYS A 13 -2.057 4.603 -11.566 1.00 1.74 O ATOM 215 CB LYS A 13 -2.342 1.724 -11.172 1.00 1.50 C ATOM 216 CG LYS A 13 -3.201 1.883 -12.435 1.00 1.38 C ATOM 217 CD LYS A 13 -3.472 0.532 -13.117 1.00 1.36 C ATOM 218 CE LYS A 13 -2.246 -0.023 -13.843 1.00 1.47 C ATOM 219 NZ LYS A 13 -2.299 -1.500 -13.927 1.00 2.06 N ATOM 0 H LYS A 13 -4.362 1.812 -9.718 1.00 0.83 H new ATOM 0 HA LYS A 13 -1.661 2.843 -9.500 1.00 1.15 H new ATOM 0 HB2 LYS A 13 -1.291 1.743 -11.460 1.00 1.50 H new ATOM 0 HB3 LYS A 13 -2.536 0.743 -10.739 1.00 1.50 H new ATOM 0 HG2 LYS A 13 -4.148 2.354 -12.173 1.00 1.38 H new ATOM 0 HG3 LYS A 13 -2.697 2.549 -13.136 1.00 1.38 H new ATOM 0 HD2 LYS A 13 -3.802 -0.188 -12.368 1.00 1.36 H new ATOM 0 HD3 LYS A 13 -4.289 0.647 -13.829 1.00 1.36 H new ATOM 0 HE2 LYS A 13 -2.192 0.400 -14.846 1.00 1.47 H new ATOM 0 HE3 LYS A 13 -1.340 0.282 -13.319 1.00 1.47 H new ATOM 0 HZ1 LYS A 13 -1.455 -1.850 -14.424 1.00 2.06 H new ATOM 0 HZ2 LYS A 13 -2.327 -1.901 -12.968 1.00 2.06 H new ATOM 0 HZ3 LYS A 13 -3.152 -1.788 -14.448 1.00 2.06 H new ATOM 233 N LYS A 14 -3.629 5.021 -10.020 1.00 1.34 N ATOM 234 CA LYS A 14 -3.835 6.422 -10.375 1.00 1.65 C ATOM 235 C LYS A 14 -3.689 7.331 -9.156 1.00 1.44 C ATOM 236 O LYS A 14 -4.181 8.459 -9.170 1.00 1.42 O ATOM 237 CB LYS A 14 -5.203 6.595 -11.039 1.00 1.95 C ATOM 238 CG LYS A 14 -6.347 6.315 -10.061 1.00 2.05 C ATOM 239 CD LYS A 14 -7.639 6.986 -10.513 1.00 1.94 C ATOM 240 CE LYS A 14 -7.655 8.389 -9.913 1.00 3.36 C ATOM 241 NZ LYS A 14 -8.703 9.219 -10.531 1.00 3.73 N ATOM 0 H LYS A 14 -4.229 4.705 -9.258 1.00 1.34 H new ATOM 0 HA LYS A 14 -3.064 6.717 -11.087 1.00 1.65 H new ATOM 0 HB2 LYS A 14 -5.294 7.610 -11.425 1.00 1.95 H new ATOM 0 HB3 LYS A 14 -5.281 5.922 -11.893 1.00 1.95 H new ATOM 0 HG2 LYS A 14 -6.503 5.239 -9.979 1.00 2.05 H new ATOM 0 HG3 LYS A 14 -6.076 6.675 -9.068 1.00 2.05 H new ATOM 0 HD2 LYS A 14 -7.688 7.033 -11.601 1.00 1.94 H new ATOM 0 HD3 LYS A 14 -8.506 6.415 -10.179 1.00 1.94 H new ATOM 0 HE2 LYS A 14 -7.824 8.326 -8.838 1.00 3.36 H new ATOM 0 HE3 LYS A 14 -6.682 8.860 -10.056 1.00 3.36 H new ATOM 0 HZ1 LYS A 14 -8.691 10.167 -10.104 1.00 3.73 H new ATOM 0 HZ2 LYS A 14 -8.527 9.297 -11.553 1.00 3.73 H new ATOM 0 HZ3 LYS A 14 -9.632 8.780 -10.373 1.00 3.73 H new ATOM 255 N HIS A 15 -3.089 6.821 -8.079 1.00 1.36 N ATOM 256 CA HIS A 15 -2.832 7.605 -6.887 1.00 1.25 C ATOM 257 C HIS A 15 -1.418 8.134 -6.962 1.00 1.51 C ATOM 258 O HIS A 15 -1.155 9.006 -7.772 1.00 2.96 O ATOM 259 CB HIS A 15 -3.159 6.787 -5.638 1.00 1.50 C ATOM 260 CG HIS A 15 -4.627 6.866 -5.350 1.00 1.44 C ATOM 261 ND1 HIS A 15 -5.298 7.993 -4.938 1.00 1.70 N ATOM 262 CD2 HIS A 15 -5.544 5.871 -5.512 1.00 1.33 C ATOM 263 CE1 HIS A 15 -6.592 7.664 -4.797 1.00 1.70 C ATOM 264 NE2 HIS A 15 -6.786 6.392 -5.151 1.00 1.45 N ATOM 0 H HIS A 15 -2.771 5.854 -8.016 1.00 1.36 H new ATOM 0 HA HIS A 15 -3.485 8.476 -6.821 1.00 1.25 H new ATOM 0 HB2 HIS A 15 -2.863 5.748 -5.785 1.00 1.50 H new ATOM 0 HB3 HIS A 15 -2.591 7.163 -4.787 1.00 1.50 H new ATOM 0 HD2 HIS A 15 -5.346 4.867 -5.856 1.00 1.33 H new ATOM 0 HE1 HIS A 15 -7.365 8.333 -4.447 1.00 1.70 H new ATOM 0 HE2 HIS A 15 -7.676 5.894 -5.156 1.00 1.45 H new ATOM 272 N ASN A 16 -0.496 7.607 -6.160 1.00 1.25 N ATOM 273 CA ASN A 16 0.881 8.085 -6.112 1.00 1.34 C ATOM 274 C ASN A 16 0.983 9.615 -6.032 1.00 1.31 C ATOM 275 O ASN A 16 1.932 10.210 -6.538 1.00 1.91 O ATOM 276 CB ASN A 16 1.737 7.445 -7.227 1.00 1.65 C ATOM 277 CG ASN A 16 1.129 7.506 -8.627 1.00 1.57 C ATOM 278 OD1 ASN A 16 1.394 8.414 -9.402 1.00 2.57 O ATOM 279 ND2 ASN A 16 0.321 6.509 -8.982 1.00 1.70 N ATOM 0 H ASN A 16 -0.685 6.833 -5.523 1.00 1.25 H new ATOM 0 HA ASN A 16 1.314 7.745 -5.171 1.00 1.34 H new ATOM 0 HB2 ASN A 16 2.708 7.940 -7.248 1.00 1.65 H new ATOM 0 HB3 ASN A 16 1.917 6.401 -6.971 1.00 1.65 H new ATOM 0 HD21 ASN A 16 -0.090 6.493 -9.916 1.00 1.70 H new ATOM 0 HD22 ASN A 16 0.113 5.761 -8.320 1.00 1.70 H new ATOM 286 N HIS A 17 0.031 10.252 -5.343 1.00 0.91 N ATOM 287 CA HIS A 17 -0.016 11.697 -5.205 1.00 1.23 C ATOM 288 C HIS A 17 0.310 12.088 -3.769 1.00 1.39 C ATOM 289 O HIS A 17 0.247 11.263 -2.857 1.00 2.33 O ATOM 290 CB HIS A 17 -1.402 12.212 -5.611 1.00 1.42 C ATOM 291 CG HIS A 17 -1.580 12.335 -7.101 1.00 1.23 C ATOM 292 ND1 HIS A 17 -2.344 11.524 -7.892 1.00 2.34 N flip ATOM 293 CD2 HIS A 17 -0.993 13.279 -7.916 1.00 1.31 C flip ATOM 294 CE1 HIS A 17 -2.242 11.990 -9.206 1.00 3.21 C flip ATOM 295 NE2 HIS A 17 -1.402 13.033 -9.173 1.00 2.62 N flip ATOM 0 H HIS A 17 -0.730 9.769 -4.865 1.00 0.91 H new ATOM 0 HA HIS A 17 0.726 12.151 -5.862 1.00 1.23 H new ATOM 0 HB2 HIS A 17 -2.162 11.538 -5.216 1.00 1.42 H new ATOM 0 HB3 HIS A 17 -1.569 13.186 -5.151 1.00 1.42 H new ATOM 0 HD2 HIS A 17 -0.328 14.070 -7.603 1.00 1.31 H new ATOM 0 HE1 HIS A 17 -2.741 11.589 -10.075 1.00 3.21 H new ATOM 0 HE2 HIS A 17 -1.112 13.568 -9.991 1.00 2.62 H new ATOM 303 N SER A 18 0.597 13.373 -3.557 1.00 1.39 N ATOM 304 CA SER A 18 0.949 13.937 -2.261 1.00 1.47 C ATOM 305 C SER A 18 -0.310 14.183 -1.419 1.00 1.51 C ATOM 306 O SER A 18 -0.534 15.298 -0.958 1.00 2.51 O ATOM 307 CB SER A 18 1.749 15.227 -2.495 1.00 1.57 C ATOM 308 OG SER A 18 2.501 15.569 -1.351 1.00 2.48 O ATOM 0 H SER A 18 0.590 14.066 -4.305 1.00 1.39 H new ATOM 0 HA SER A 18 1.567 13.237 -1.698 1.00 1.47 H new ATOM 0 HB2 SER A 18 2.416 15.096 -3.347 1.00 1.57 H new ATOM 0 HB3 SER A 18 1.069 16.041 -2.744 1.00 1.57 H new ATOM 0 HG SER A 18 3.003 16.393 -1.524 1.00 2.48 H new ATOM 314 N LYS A 19 -1.148 13.156 -1.247 1.00 1.10 N ATOM 315 CA LYS A 19 -2.391 13.183 -0.477 1.00 1.17 C ATOM 316 C LYS A 19 -3.027 11.799 -0.440 1.00 1.11 C ATOM 317 O LYS A 19 -3.670 11.485 0.547 1.00 1.75 O ATOM 318 CB LYS A 19 -3.399 14.163 -1.095 1.00 1.41 C ATOM 319 CG LYS A 19 -4.761 14.175 -0.371 1.00 2.60 C ATOM 320 CD LYS A 19 -5.799 14.885 -1.235 1.00 3.58 C ATOM 321 CE LYS A 19 -6.198 13.915 -2.357 1.00 4.99 C ATOM 322 NZ LYS A 19 -6.370 14.599 -3.655 1.00 5.96 N ATOM 0 H LYS A 19 -0.968 12.241 -1.661 1.00 1.10 H new ATOM 0 HA LYS A 19 -2.141 13.506 0.534 1.00 1.17 H new ATOM 0 HB2 LYS A 19 -2.977 15.168 -1.076 1.00 1.41 H new ATOM 0 HB3 LYS A 19 -3.554 13.902 -2.142 1.00 1.41 H new ATOM 0 HG2 LYS A 19 -5.083 13.154 -0.165 1.00 2.60 H new ATOM 0 HG3 LYS A 19 -4.668 14.680 0.590 1.00 2.60 H new ATOM 0 HD2 LYS A 19 -6.669 15.164 -0.640 1.00 3.58 H new ATOM 0 HD3 LYS A 19 -5.389 15.806 -1.650 1.00 3.58 H new ATOM 0 HE2 LYS A 19 -5.435 13.142 -2.454 1.00 4.99 H new ATOM 0 HE3 LYS A 19 -7.127 13.413 -2.087 1.00 4.99 H new ATOM 0 HZ1 LYS A 19 -6.639 13.904 -4.381 1.00 5.96 H new ATOM 0 HZ2 LYS A 19 -7.116 15.319 -3.572 1.00 5.96 H new ATOM 0 HZ3 LYS A 19 -5.476 15.056 -3.928 1.00 5.96 H new ATOM 336 N SER A 20 -2.852 10.977 -1.477 1.00 0.72 N ATOM 337 CA SER A 20 -3.377 9.621 -1.517 1.00 0.67 C ATOM 338 C SER A 20 -2.281 8.733 -2.098 1.00 0.69 C ATOM 339 O SER A 20 -1.870 8.941 -3.242 1.00 1.52 O ATOM 340 CB SER A 20 -4.622 9.581 -2.398 1.00 0.81 C ATOM 341 OG SER A 20 -5.675 10.382 -1.900 1.00 1.51 O ATOM 0 H SER A 20 -2.337 11.241 -2.317 1.00 0.72 H new ATOM 0 HA SER A 20 -3.658 9.275 -0.522 1.00 0.67 H new ATOM 0 HB2 SER A 20 -4.361 9.916 -3.402 1.00 0.81 H new ATOM 0 HB3 SER A 20 -4.966 8.550 -2.485 1.00 0.81 H new ATOM 0 HG SER A 20 -6.446 10.321 -2.502 1.00 1.51 H new ATOM 347 N THR A 21 -1.783 7.779 -1.314 1.00 0.79 N ATOM 348 CA THR A 21 -0.716 6.868 -1.685 1.00 0.64 C ATOM 349 C THR A 21 -1.183 5.482 -1.315 1.00 0.56 C ATOM 350 O THR A 21 -1.075 5.064 -0.166 1.00 0.58 O ATOM 351 CB THR A 21 0.580 7.245 -0.968 1.00 0.60 C ATOM 352 OG1 THR A 21 1.007 8.465 -1.532 1.00 0.77 O ATOM 353 CG2 THR A 21 1.697 6.204 -1.122 1.00 0.55 C ATOM 0 H THR A 21 -2.129 7.618 -0.368 1.00 0.79 H new ATOM 0 HA THR A 21 -0.499 6.917 -2.752 1.00 0.64 H new ATOM 0 HB THR A 21 0.379 7.311 0.101 1.00 0.60 H new ATOM 0 HG1 THR A 21 1.895 8.348 -1.931 1.00 0.77 H new ATOM 0 HG21 THR A 21 2.585 6.541 -0.587 1.00 0.55 H new ATOM 0 HG22 THR A 21 1.365 5.251 -0.711 1.00 0.55 H new ATOM 0 HG23 THR A 21 1.936 6.080 -2.178 1.00 0.55 H new ATOM 361 N TRP A 22 -1.732 4.784 -2.299 1.00 0.52 N ATOM 362 CA TRP A 22 -2.130 3.409 -2.127 1.00 0.51 C ATOM 363 C TRP A 22 -1.041 2.533 -2.676 1.00 0.44 C ATOM 364 O TRP A 22 -0.097 3.043 -3.270 1.00 0.43 O ATOM 365 CB TRP A 22 -3.446 3.168 -2.854 1.00 0.59 C ATOM 366 CG TRP A 22 -4.585 3.939 -2.293 1.00 0.45 C ATOM 367 CD1 TRP A 22 -4.559 4.663 -1.161 1.00 0.56 C ATOM 368 CD2 TRP A 22 -5.940 4.040 -2.786 1.00 0.35 C ATOM 369 NE1 TRP A 22 -5.763 5.290 -0.963 1.00 0.38 N ATOM 370 CE2 TRP A 22 -6.663 4.944 -1.951 1.00 0.38 C ATOM 371 CE3 TRP A 22 -6.632 3.404 -3.829 1.00 0.45 C ATOM 372 CZ2 TRP A 22 -8.006 5.259 -2.193 1.00 0.58 C ATOM 373 CZ3 TRP A 22 -7.969 3.721 -4.091 1.00 0.66 C ATOM 374 CH2 TRP A 22 -8.636 4.669 -3.302 1.00 0.75 C ATOM 0 H TRP A 22 -1.910 5.159 -3.231 1.00 0.52 H new ATOM 0 HA TRP A 22 -2.280 3.177 -1.073 1.00 0.51 H new ATOM 0 HB2 TRP A 22 -3.324 3.429 -3.905 1.00 0.59 H new ATOM 0 HB3 TRP A 22 -3.684 2.105 -2.815 1.00 0.59 H new ATOM 0 HD1 TRP A 22 -3.709 4.740 -0.499 1.00 0.56 H new ATOM 0 HE1 TRP A 22 -5.966 5.925 -0.191 1.00 0.38 H new ATOM 0 HE3 TRP A 22 -6.128 2.664 -4.434 1.00 0.45 H new ATOM 0 HZ2 TRP A 22 -8.543 5.937 -1.545 1.00 0.58 H new ATOM 0 HZ3 TRP A 22 -8.489 3.234 -4.903 1.00 0.66 H new ATOM 0 HH2 TRP A 22 -9.649 4.950 -3.550 1.00 0.75 H new ATOM 385 N LEU A 23 -1.188 1.226 -2.508 1.00 0.44 N ATOM 386 CA LEU A 23 -0.299 0.228 -3.066 1.00 0.41 C ATOM 387 C LEU A 23 -0.939 -1.132 -2.850 1.00 0.47 C ATOM 388 O LEU A 23 -1.991 -1.230 -2.216 1.00 0.57 O ATOM 389 CB LEU A 23 1.087 0.335 -2.416 1.00 0.40 C ATOM 390 CG LEU A 23 1.096 0.229 -0.888 1.00 0.64 C ATOM 391 CD1 LEU A 23 0.933 -1.222 -0.468 1.00 0.84 C ATOM 392 CD2 LEU A 23 2.440 0.773 -0.395 1.00 0.70 C ATOM 0 H LEU A 23 -1.952 0.824 -1.964 1.00 0.44 H new ATOM 0 HA LEU A 23 -0.151 0.382 -4.135 1.00 0.41 H new ATOM 0 HB2 LEU A 23 1.724 -0.450 -2.823 1.00 0.40 H new ATOM 0 HB3 LEU A 23 1.533 1.288 -2.702 1.00 0.40 H new ATOM 0 HG LEU A 23 0.273 0.800 -0.458 1.00 0.64 H new ATOM 0 HD11 LEU A 23 0.940 -1.289 0.620 1.00 0.84 H new ATOM 0 HD12 LEU A 23 -0.013 -1.607 -0.849 1.00 0.84 H new ATOM 0 HD13 LEU A 23 1.755 -1.813 -0.873 1.00 0.84 H new ATOM 0 HD21 LEU A 23 2.480 0.712 0.693 1.00 0.70 H new ATOM 0 HD22 LEU A 23 3.250 0.182 -0.822 1.00 0.70 H new ATOM 0 HD23 LEU A 23 2.547 1.813 -0.704 1.00 0.70 H new ATOM 404 N ILE A 24 -0.283 -2.179 -3.332 1.00 0.48 N ATOM 405 CA ILE A 24 -0.761 -3.539 -3.248 1.00 0.56 C ATOM 406 C ILE A 24 0.302 -4.272 -2.440 1.00 0.55 C ATOM 407 O ILE A 24 1.338 -4.646 -2.982 1.00 0.57 O ATOM 408 CB ILE A 24 -0.900 -4.132 -4.669 1.00 0.62 C ATOM 409 CG1 ILE A 24 -1.900 -3.306 -5.495 1.00 0.61 C ATOM 410 CG2 ILE A 24 -1.289 -5.622 -4.677 1.00 0.81 C ATOM 411 CD1 ILE A 24 -1.851 -3.634 -6.992 1.00 2.02 C ATOM 0 H ILE A 24 0.618 -2.096 -3.803 1.00 0.48 H new ATOM 0 HA ILE A 24 -1.743 -3.620 -2.781 1.00 0.56 H new ATOM 0 HB ILE A 24 0.088 -4.075 -5.127 1.00 0.62 H new ATOM 0 HG12 ILE A 24 -2.908 -3.486 -5.122 1.00 0.61 H new ATOM 0 HG13 ILE A 24 -1.692 -2.245 -5.353 1.00 0.61 H new ATOM 0 HG21 ILE A 24 -1.369 -5.972 -5.706 1.00 0.81 H new ATOM 0 HG22 ILE A 24 -0.526 -6.200 -4.156 1.00 0.81 H new ATOM 0 HG23 ILE A 24 -2.248 -5.750 -4.175 1.00 0.81 H new ATOM 0 HD11 ILE A 24 -2.578 -3.020 -7.523 1.00 2.02 H new ATOM 0 HD12 ILE A 24 -0.852 -3.428 -7.377 1.00 2.02 H new ATOM 0 HD13 ILE A 24 -2.087 -4.688 -7.142 1.00 2.02 H new ATOM 423 N LEU A 25 0.091 -4.437 -1.135 1.00 0.60 N ATOM 424 CA LEU A 25 0.946 -5.268 -0.311 1.00 0.63 C ATOM 425 C LEU A 25 0.205 -6.551 0.017 1.00 0.79 C ATOM 426 O LEU A 25 -0.397 -6.654 1.072 1.00 1.30 O ATOM 427 CB LEU A 25 1.358 -4.522 0.965 1.00 0.63 C ATOM 428 CG LEU A 25 2.654 -3.739 0.788 1.00 0.65 C ATOM 429 CD1 LEU A 25 2.875 -2.852 1.997 1.00 0.70 C ATOM 430 CD2 LEU A 25 3.850 -4.643 0.624 1.00 0.79 C ATOM 0 H LEU A 25 -0.677 -3.997 -0.627 1.00 0.60 H new ATOM 0 HA LEU A 25 1.861 -5.510 -0.852 1.00 0.63 H new ATOM 0 HB2 LEU A 25 0.561 -3.838 1.256 1.00 0.63 H new ATOM 0 HB3 LEU A 25 1.477 -5.238 1.778 1.00 0.63 H new ATOM 0 HG LEU A 25 2.554 -3.144 -0.120 1.00 0.65 H new ATOM 0 HD11 LEU A 25 3.801 -2.291 1.872 1.00 0.70 H new ATOM 0 HD12 LEU A 25 2.041 -2.157 2.096 1.00 0.70 H new ATOM 0 HD13 LEU A 25 2.942 -3.469 2.893 1.00 0.70 H new ATOM 0 HD21 LEU A 25 4.749 -4.039 0.501 1.00 0.79 H new ATOM 0 HD22 LEU A 25 3.954 -5.273 1.508 1.00 0.79 H new ATOM 0 HD23 LEU A 25 3.713 -5.272 -0.256 1.00 0.79 H new ATOM 442 N HIS A 26 0.253 -7.538 -0.871 1.00 0.59 N ATOM 443 CA HIS A 26 -0.240 -8.893 -0.637 1.00 0.76 C ATOM 444 C HIS A 26 -1.715 -8.977 -1.042 1.00 0.84 C ATOM 445 O HIS A 26 -2.586 -9.097 -0.191 1.00 1.34 O ATOM 446 CB HIS A 26 -0.020 -9.384 0.819 1.00 0.86 C ATOM 447 CG HIS A 26 1.349 -9.100 1.402 1.00 1.30 C ATOM 448 ND1 HIS A 26 2.538 -9.680 1.022 1.00 2.19 N ATOM 449 CD2 HIS A 26 1.633 -8.204 2.401 1.00 1.48 C ATOM 450 CE1 HIS A 26 3.513 -9.143 1.778 1.00 2.66 C ATOM 451 NE2 HIS A 26 3.013 -8.221 2.614 1.00 2.23 N ATOM 0 H HIS A 26 0.648 -7.415 -1.803 1.00 0.59 H new ATOM 0 HA HIS A 26 0.347 -9.568 -1.260 1.00 0.76 H new ATOM 0 HB2 HIS A 26 -0.771 -8.920 1.458 1.00 0.86 H new ATOM 0 HB3 HIS A 26 -0.194 -10.460 0.852 1.00 0.86 H new ATOM 0 HD2 HIS A 26 0.916 -7.593 2.929 1.00 1.48 H new ATOM 0 HE1 HIS A 26 4.556 -9.417 1.720 1.00 2.66 H new ATOM 0 HE2 HIS A 26 3.537 -7.646 3.274 1.00 2.23 H new ATOM 459 N HIS A 27 -2.003 -8.982 -2.349 1.00 0.80 N ATOM 460 CA HIS A 27 -3.353 -8.916 -2.927 1.00 0.85 C ATOM 461 C HIS A 27 -4.371 -8.138 -2.078 1.00 0.79 C ATOM 462 O HIS A 27 -5.480 -8.602 -1.826 1.00 0.90 O ATOM 463 CB HIS A 27 -3.866 -10.348 -3.135 1.00 0.96 C ATOM 464 CG HIS A 27 -2.977 -11.190 -4.008 1.00 2.29 C ATOM 465 ND1 HIS A 27 -3.113 -11.365 -5.366 1.00 3.89 N ATOM 466 CD2 HIS A 27 -1.900 -11.925 -3.595 1.00 3.18 C ATOM 467 CE1 HIS A 27 -2.127 -12.188 -5.762 1.00 5.00 C ATOM 468 NE2 HIS A 27 -1.364 -12.554 -4.719 1.00 4.49 N ATOM 0 H HIS A 27 -1.275 -9.034 -3.061 1.00 0.80 H new ATOM 0 HA HIS A 27 -3.262 -8.370 -3.866 1.00 0.85 H new ATOM 0 HB2 HIS A 27 -3.969 -10.832 -2.164 1.00 0.96 H new ATOM 0 HB3 HIS A 27 -4.861 -10.307 -3.578 1.00 0.96 H new ATOM 0 HD2 HIS A 27 -1.532 -12.004 -2.583 1.00 3.18 H new ATOM 0 HE1 HIS A 27 -1.970 -12.511 -6.780 1.00 5.00 H new ATOM 0 HE2 HIS A 27 -0.552 -13.171 -4.744 1.00 4.49 H new ATOM 476 N LYS A 28 -4.008 -6.923 -1.675 1.00 0.69 N ATOM 477 CA LYS A 28 -4.820 -6.032 -0.856 1.00 0.64 C ATOM 478 C LYS A 28 -4.509 -4.615 -1.308 1.00 0.57 C ATOM 479 O LYS A 28 -3.593 -4.443 -2.101 1.00 0.73 O ATOM 480 CB LYS A 28 -4.446 -6.258 0.617 1.00 0.72 C ATOM 481 CG LYS A 28 -5.411 -7.228 1.296 1.00 0.89 C ATOM 482 CD LYS A 28 -4.724 -8.304 2.153 1.00 1.33 C ATOM 483 CE LYS A 28 -5.583 -9.562 2.064 1.00 2.05 C ATOM 484 NZ LYS A 28 -6.760 -9.474 2.947 1.00 2.02 N ATOM 0 H LYS A 28 -3.105 -6.518 -1.920 1.00 0.69 H new ATOM 0 HA LYS A 28 -5.889 -6.217 -0.962 1.00 0.64 H new ATOM 0 HB2 LYS A 28 -3.431 -6.649 0.680 1.00 0.72 H new ATOM 0 HB3 LYS A 28 -4.454 -5.305 1.146 1.00 0.72 H new ATOM 0 HG2 LYS A 28 -6.096 -6.660 1.926 1.00 0.89 H new ATOM 0 HG3 LYS A 28 -6.014 -7.718 0.531 1.00 0.89 H new ATOM 0 HD2 LYS A 28 -3.715 -8.500 1.790 1.00 1.33 H new ATOM 0 HD3 LYS A 28 -4.632 -7.972 3.187 1.00 1.33 H new ATOM 0 HE2 LYS A 28 -5.909 -9.709 1.034 1.00 2.05 H new ATOM 0 HE3 LYS A 28 -4.986 -10.432 2.337 1.00 2.05 H new ATOM 0 HZ1 LYS A 28 -6.854 -10.357 3.489 1.00 2.02 H new ATOM 0 HZ2 LYS A 28 -6.643 -8.676 3.603 1.00 2.02 H new ATOM 0 HZ3 LYS A 28 -7.615 -9.327 2.373 1.00 2.02 H new ATOM 498 N VAL A 29 -5.225 -3.604 -0.824 1.00 0.50 N ATOM 499 CA VAL A 29 -4.997 -2.229 -1.172 1.00 0.45 C ATOM 500 C VAL A 29 -4.811 -1.504 0.148 1.00 0.40 C ATOM 501 O VAL A 29 -5.726 -1.430 0.972 1.00 0.43 O ATOM 502 CB VAL A 29 -6.215 -1.737 -1.939 1.00 0.51 C ATOM 503 CG1 VAL A 29 -6.282 -0.228 -2.056 1.00 0.70 C ATOM 504 CG2 VAL A 29 -6.325 -2.345 -3.324 1.00 0.75 C ATOM 0 H VAL A 29 -5.993 -3.734 -0.166 1.00 0.50 H new ATOM 0 HA VAL A 29 -4.125 -2.067 -1.805 1.00 0.45 H new ATOM 0 HB VAL A 29 -7.060 -2.073 -1.338 1.00 0.51 H new ATOM 0 HG11 VAL A 29 -7.175 0.054 -2.614 1.00 0.70 H new ATOM 0 HG12 VAL A 29 -6.322 0.213 -1.060 1.00 0.70 H new ATOM 0 HG13 VAL A 29 -5.397 0.136 -2.578 1.00 0.70 H new ATOM 0 HG21 VAL A 29 -7.213 -1.956 -3.823 1.00 0.75 H new ATOM 0 HG22 VAL A 29 -5.440 -2.087 -3.906 1.00 0.75 H new ATOM 0 HG23 VAL A 29 -6.401 -3.429 -3.240 1.00 0.75 H new ATOM 514 N TYR A 30 -3.611 -0.989 0.363 1.00 0.44 N ATOM 515 CA TYR A 30 -3.280 -0.242 1.540 1.00 0.42 C ATOM 516 C TYR A 30 -3.261 1.231 1.177 1.00 0.43 C ATOM 517 O TYR A 30 -3.252 1.567 -0.004 1.00 0.58 O ATOM 518 CB TYR A 30 -1.915 -0.726 1.992 1.00 0.41 C ATOM 519 CG TYR A 30 -1.910 -2.155 2.471 1.00 0.50 C ATOM 520 CD1 TYR A 30 -2.004 -3.201 1.544 1.00 1.97 C ATOM 521 CD2 TYR A 30 -1.872 -2.443 3.843 1.00 1.58 C ATOM 522 CE1 TYR A 30 -2.016 -4.522 1.994 1.00 2.17 C ATOM 523 CE2 TYR A 30 -1.878 -3.775 4.285 1.00 1.52 C ATOM 524 CZ TYR A 30 -1.899 -4.830 3.362 1.00 0.98 C ATOM 525 OH TYR A 30 -1.858 -6.123 3.794 1.00 1.28 O ATOM 0 H TYR A 30 -2.836 -1.086 -0.293 1.00 0.44 H new ATOM 0 HA TYR A 30 -4.000 -0.380 2.346 1.00 0.42 H new ATOM 0 HB2 TYR A 30 -1.211 -0.626 1.166 1.00 0.41 H new ATOM 0 HB3 TYR A 30 -1.558 -0.081 2.795 1.00 0.41 H new ATOM 0 HD1 TYR A 30 -2.067 -2.986 0.487 1.00 1.97 H new ATOM 0 HD2 TYR A 30 -1.838 -1.637 4.562 1.00 1.58 H new ATOM 0 HE1 TYR A 30 -2.117 -5.324 1.278 1.00 2.17 H new ATOM 0 HE2 TYR A 30 -1.866 -3.989 5.344 1.00 1.52 H new ATOM 0 HH TYR A 30 -1.442 -6.684 3.107 1.00 1.28 H new ATOM 535 N ASP A 31 -3.208 2.093 2.188 1.00 0.41 N ATOM 536 CA ASP A 31 -3.088 3.529 2.063 1.00 0.39 C ATOM 537 C ASP A 31 -2.086 3.982 3.097 1.00 0.39 C ATOM 538 O ASP A 31 -2.348 3.943 4.295 1.00 0.53 O ATOM 539 CB ASP A 31 -4.415 4.235 2.304 1.00 0.46 C ATOM 540 CG ASP A 31 -4.230 5.753 2.257 1.00 0.54 C ATOM 541 OD1 ASP A 31 -3.854 6.246 1.172 1.00 1.41 O ATOM 542 OD2 ASP A 31 -4.426 6.418 3.293 1.00 1.90 O ATOM 0 H ASP A 31 -3.250 1.787 3.160 1.00 0.41 H new ATOM 0 HA ASP A 31 -2.771 3.778 1.050 1.00 0.39 H new ATOM 0 HB2 ASP A 31 -5.140 3.927 1.550 1.00 0.46 H new ATOM 0 HB3 ASP A 31 -4.819 3.942 3.273 1.00 0.46 H new ATOM 547 N LEU A 32 -0.904 4.356 2.629 1.00 0.36 N ATOM 548 CA LEU A 32 0.154 4.820 3.491 1.00 0.40 C ATOM 549 C LEU A 32 0.290 6.322 3.322 1.00 0.39 C ATOM 550 O LEU A 32 1.325 6.879 3.650 1.00 0.44 O ATOM 551 CB LEU A 32 1.468 4.086 3.204 1.00 0.49 C ATOM 552 CG LEU A 32 1.324 2.681 2.616 1.00 0.37 C ATOM 553 CD1 LEU A 32 2.681 2.004 2.677 1.00 0.43 C ATOM 554 CD2 LEU A 32 0.315 1.811 3.356 1.00 0.48 C ATOM 0 H LEU A 32 -0.659 4.343 1.639 1.00 0.36 H new ATOM 0 HA LEU A 32 -0.093 4.601 4.530 1.00 0.40 H new ATOM 0 HB2 LEU A 32 2.058 4.690 2.515 1.00 0.49 H new ATOM 0 HB3 LEU A 32 2.035 4.016 4.132 1.00 0.49 H new ATOM 0 HG LEU A 32 0.958 2.792 1.595 1.00 0.37 H new ATOM 0 HD11 LEU A 32 2.605 0.999 2.263 1.00 0.43 H new ATOM 0 HD12 LEU A 32 3.402 2.581 2.098 1.00 0.43 H new ATOM 0 HD13 LEU A 32 3.012 1.945 3.714 1.00 0.43 H new ATOM 0 HD21 LEU A 32 0.265 0.830 2.884 1.00 0.48 H new ATOM 0 HD22 LEU A 32 0.624 1.699 4.395 1.00 0.48 H new ATOM 0 HD23 LEU A 32 -0.668 2.282 3.319 1.00 0.48 H new ATOM 566 N THR A 33 -0.729 7.002 2.803 1.00 0.42 N ATOM 567 CA THR A 33 -0.683 8.442 2.603 1.00 0.44 C ATOM 568 C THR A 33 -0.385 9.192 3.886 1.00 0.45 C ATOM 569 O THR A 33 0.437 10.104 3.893 1.00 0.53 O ATOM 570 CB THR A 33 -1.968 8.895 1.930 1.00 0.53 C ATOM 571 OG1 THR A 33 -1.563 9.555 0.756 1.00 0.87 O ATOM 572 CG2 THR A 33 -2.833 9.818 2.765 1.00 1.11 C ATOM 0 H THR A 33 -1.605 6.569 2.511 1.00 0.42 H new ATOM 0 HA THR A 33 0.149 8.683 1.941 1.00 0.44 H new ATOM 0 HB THR A 33 -2.597 8.023 1.752 1.00 0.53 H new ATOM 0 HG1 THR A 33 -1.131 10.403 0.990 1.00 0.87 H new ATOM 0 HG21 THR A 33 -3.727 10.087 2.202 1.00 1.11 H new ATOM 0 HG22 THR A 33 -3.123 9.311 3.685 1.00 1.11 H new ATOM 0 HG23 THR A 33 -2.272 10.720 3.009 1.00 1.11 H new ATOM 580 N LYS A 34 -1.035 8.802 4.979 1.00 0.50 N ATOM 581 CA LYS A 34 -0.829 9.472 6.249 1.00 0.53 C ATOM 582 C LYS A 34 0.382 8.873 6.954 1.00 0.45 C ATOM 583 O LYS A 34 0.751 9.297 8.039 1.00 0.54 O ATOM 584 CB LYS A 34 -2.128 9.393 7.067 1.00 0.65 C ATOM 585 CG LYS A 34 -2.463 10.749 7.694 1.00 1.18 C ATOM 586 CD LYS A 34 -1.839 10.900 9.086 1.00 1.12 C ATOM 587 CE LYS A 34 -1.912 12.342 9.580 1.00 2.12 C ATOM 588 NZ LYS A 34 -1.441 12.442 10.978 1.00 2.44 N ATOM 0 H LYS A 34 -1.703 8.031 5.006 1.00 0.50 H new ATOM 0 HA LYS A 34 -0.604 10.530 6.110 1.00 0.53 H new ATOM 0 HB2 LYS A 34 -2.948 9.073 6.424 1.00 0.65 H new ATOM 0 HB3 LYS A 34 -2.024 8.642 7.850 1.00 0.65 H new ATOM 0 HG2 LYS A 34 -2.104 11.548 7.046 1.00 1.18 H new ATOM 0 HG3 LYS A 34 -3.545 10.859 7.766 1.00 1.18 H new ATOM 0 HD2 LYS A 34 -2.355 10.247 9.790 1.00 1.12 H new ATOM 0 HD3 LYS A 34 -0.798 10.577 9.056 1.00 1.12 H new ATOM 0 HE2 LYS A 34 -1.304 12.982 8.940 1.00 2.12 H new ATOM 0 HE3 LYS A 34 -2.938 12.704 9.510 1.00 2.12 H new ATOM 0 HZ1 LYS A 34 -1.499 13.431 11.294 1.00 2.44 H new ATOM 0 HZ2 LYS A 34 -2.037 11.848 11.589 1.00 2.44 H new ATOM 0 HZ3 LYS A 34 -0.455 12.117 11.036 1.00 2.44 H new ATOM 602 N PHE A 35 1.012 7.886 6.330 1.00 0.33 N ATOM 603 CA PHE A 35 2.140 7.182 6.872 1.00 0.30 C ATOM 604 C PHE A 35 3.410 7.456 6.090 1.00 0.29 C ATOM 605 O PHE A 35 4.468 7.056 6.527 1.00 0.31 O ATOM 606 CB PHE A 35 1.830 5.705 6.812 1.00 0.32 C ATOM 607 CG PHE A 35 2.871 4.874 7.509 1.00 0.28 C ATOM 608 CD1 PHE A 35 3.159 5.093 8.867 1.00 1.43 C ATOM 609 CD2 PHE A 35 3.565 3.892 6.790 1.00 1.33 C ATOM 610 CE1 PHE A 35 4.146 4.329 9.503 1.00 1.48 C ATOM 611 CE2 PHE A 35 4.504 3.089 7.439 1.00 1.31 C ATOM 612 CZ PHE A 35 4.825 3.335 8.784 1.00 0.39 C ATOM 0 H PHE A 35 0.735 7.552 5.407 1.00 0.33 H new ATOM 0 HA PHE A 35 2.308 7.519 7.895 1.00 0.30 H new ATOM 0 HB2 PHE A 35 0.857 5.522 7.268 1.00 0.32 H new ATOM 0 HB3 PHE A 35 1.758 5.393 5.770 1.00 0.32 H new ATOM 0 HD1 PHE A 35 2.620 5.849 9.419 1.00 1.43 H new ATOM 0 HD2 PHE A 35 3.374 3.757 5.736 1.00 1.33 H new ATOM 0 HE1 PHE A 35 4.383 4.505 10.542 1.00 1.48 H new ATOM 0 HE2 PHE A 35 4.983 2.280 6.908 1.00 1.31 H new ATOM 0 HZ PHE A 35 5.598 2.756 9.267 1.00 0.39 H new ATOM 622 N LEU A 36 3.327 8.133 4.952 1.00 0.31 N ATOM 623 CA LEU A 36 4.462 8.458 4.104 1.00 0.42 C ATOM 624 C LEU A 36 5.563 9.083 4.944 1.00 0.48 C ATOM 625 O LEU A 36 6.551 8.426 5.252 1.00 0.57 O ATOM 626 CB LEU A 36 3.970 9.441 3.009 1.00 0.44 C ATOM 627 CG LEU A 36 3.350 8.849 1.742 1.00 0.56 C ATOM 628 CD1 LEU A 36 3.143 9.956 0.710 1.00 1.06 C ATOM 629 CD2 LEU A 36 4.278 7.806 1.174 1.00 0.66 C ATOM 0 H LEU A 36 2.441 8.480 4.585 1.00 0.31 H new ATOM 0 HA LEU A 36 4.869 7.562 3.635 1.00 0.42 H new ATOM 0 HB2 LEU A 36 3.234 10.106 3.462 1.00 0.44 H new ATOM 0 HB3 LEU A 36 4.816 10.059 2.710 1.00 0.44 H new ATOM 0 HG LEU A 36 2.390 8.394 1.985 1.00 0.56 H new ATOM 0 HD11 LEU A 36 2.701 9.534 -0.193 1.00 1.06 H new ATOM 0 HD12 LEU A 36 2.476 10.715 1.119 1.00 1.06 H new ATOM 0 HD13 LEU A 36 4.103 10.410 0.466 1.00 1.06 H new ATOM 0 HD21 LEU A 36 3.839 7.382 0.271 1.00 0.66 H new ATOM 0 HD22 LEU A 36 5.236 8.265 0.931 1.00 0.66 H new ATOM 0 HD23 LEU A 36 4.430 7.016 1.909 1.00 0.66 H new ATOM 641 N GLU A 37 5.393 10.333 5.352 1.00 0.68 N ATOM 642 CA GLU A 37 6.375 10.976 6.207 1.00 0.82 C ATOM 643 C GLU A 37 6.385 10.368 7.619 1.00 0.81 C ATOM 644 O GLU A 37 7.312 10.595 8.389 1.00 1.33 O ATOM 645 CB GLU A 37 6.086 12.480 6.243 1.00 0.93 C ATOM 646 CG GLU A 37 4.607 12.784 6.554 1.00 2.02 C ATOM 647 CD GLU A 37 4.397 14.008 7.449 1.00 2.99 C ATOM 648 OE1 GLU A 37 5.157 14.160 8.429 1.00 3.67 O ATOM 649 OE2 GLU A 37 3.435 14.760 7.167 1.00 3.90 O ATOM 0 H GLU A 37 4.592 10.915 5.107 1.00 0.68 H new ATOM 0 HA GLU A 37 7.371 10.809 5.797 1.00 0.82 H new ATOM 0 HB2 GLU A 37 6.718 12.951 6.996 1.00 0.93 H new ATOM 0 HB3 GLU A 37 6.351 12.922 5.283 1.00 0.93 H new ATOM 0 HG2 GLU A 37 4.073 12.937 5.616 1.00 2.02 H new ATOM 0 HG3 GLU A 37 4.162 11.914 7.036 1.00 2.02 H new ATOM 656 N GLU A 38 5.375 9.565 7.958 1.00 0.67 N ATOM 657 CA GLU A 38 5.244 8.905 9.252 1.00 0.73 C ATOM 658 C GLU A 38 5.884 7.503 9.239 1.00 0.69 C ATOM 659 O GLU A 38 5.776 6.783 10.230 1.00 0.87 O ATOM 660 CB GLU A 38 3.748 8.896 9.633 1.00 0.92 C ATOM 661 CG GLU A 38 3.411 9.751 10.863 1.00 1.21 C ATOM 662 CD GLU A 38 3.272 8.914 12.137 1.00 1.38 C ATOM 663 OE1 GLU A 38 4.303 8.710 12.813 1.00 2.66 O ATOM 664 OE2 GLU A 38 2.119 8.524 12.436 1.00 1.94 O ATOM 0 H GLU A 38 4.607 9.352 7.321 1.00 0.67 H new ATOM 0 HA GLU A 38 5.792 9.452 10.019 1.00 0.73 H new ATOM 0 HB2 GLU A 38 3.165 9.254 8.784 1.00 0.92 H new ATOM 0 HB3 GLU A 38 3.438 7.868 9.822 1.00 0.92 H new ATOM 0 HG2 GLU A 38 4.191 10.499 11.007 1.00 1.21 H new ATOM 0 HG3 GLU A 38 2.481 10.290 10.683 1.00 1.21 H new ATOM 671 N HIS A 39 6.555 7.099 8.147 1.00 0.57 N ATOM 672 CA HIS A 39 7.149 5.775 7.992 1.00 0.56 C ATOM 673 C HIS A 39 8.599 5.833 8.449 1.00 0.58 C ATOM 674 O HIS A 39 9.366 6.640 7.929 1.00 0.83 O ATOM 675 CB HIS A 39 7.010 5.246 6.559 1.00 0.60 C ATOM 676 CG HIS A 39 7.780 3.982 6.189 1.00 0.41 C ATOM 677 ND1 HIS A 39 8.658 3.875 5.141 1.00 0.54 N ATOM 678 CD2 HIS A 39 7.606 2.709 6.670 1.00 0.42 C ATOM 679 CE1 HIS A 39 9.007 2.600 4.982 1.00 0.58 C ATOM 680 NE2 HIS A 39 8.344 1.838 5.857 1.00 0.40 N ATOM 0 H HIS A 39 6.698 7.701 7.336 1.00 0.57 H new ATOM 0 HA HIS A 39 6.609 5.064 8.617 1.00 0.56 H new ATOM 0 HB2 HIS A 39 5.952 5.061 6.372 1.00 0.60 H new ATOM 0 HB3 HIS A 39 7.320 6.038 5.878 1.00 0.60 H new ATOM 0 HD1 HIS A 39 8.992 4.652 4.571 1.00 0.54 H new ATOM 0 HD2 HIS A 39 7.007 2.428 7.523 1.00 0.42 H new ATOM 0 HE1 HIS A 39 9.719 2.236 4.255 1.00 0.58 H new ATOM 688 N PRO A 40 8.979 4.999 9.425 1.00 0.67 N ATOM 689 CA PRO A 40 10.329 4.941 9.939 1.00 0.65 C ATOM 690 C PRO A 40 11.251 4.295 8.902 1.00 0.96 C ATOM 691 O PRO A 40 11.473 3.086 8.909 1.00 1.85 O ATOM 692 CB PRO A 40 10.239 4.167 11.256 1.00 0.96 C ATOM 693 CG PRO A 40 8.949 3.357 11.162 1.00 1.38 C ATOM 694 CD PRO A 40 8.119 4.030 10.079 1.00 1.14 C ATOM 0 HA PRO A 40 10.761 5.923 10.130 1.00 0.65 H new ATOM 0 HB2 PRO A 40 11.103 3.516 11.389 1.00 0.96 H new ATOM 0 HB3 PRO A 40 10.216 4.845 12.109 1.00 0.96 H new ATOM 0 HG2 PRO A 40 9.157 2.318 10.907 1.00 1.38 H new ATOM 0 HG3 PRO A 40 8.420 3.352 12.115 1.00 1.38 H new ATOM 0 HD2 PRO A 40 7.751 3.295 9.363 1.00 1.14 H new ATOM 0 HD3 PRO A 40 7.246 4.519 10.511 1.00 1.14 H new ATOM 702 N GLY A 41 11.793 5.114 8.001 1.00 0.61 N ATOM 703 CA GLY A 41 12.742 4.679 6.991 1.00 0.95 C ATOM 704 C GLY A 41 12.715 5.640 5.813 1.00 0.57 C ATOM 705 O GLY A 41 13.670 6.376 5.592 1.00 0.76 O ATOM 0 H GLY A 41 11.579 6.110 7.956 1.00 0.61 H new ATOM 0 HA2 GLY A 41 13.745 4.637 7.415 1.00 0.95 H new ATOM 0 HA3 GLY A 41 12.495 3.672 6.656 1.00 0.95 H new ATOM 709 N GLY A 42 11.609 5.641 5.070 1.00 0.56 N ATOM 710 CA GLY A 42 11.422 6.501 3.915 1.00 0.78 C ATOM 711 C GLY A 42 9.940 6.809 3.732 1.00 0.64 C ATOM 712 O GLY A 42 9.119 6.477 4.560 1.00 1.23 O ATOM 0 H GLY A 42 10.811 5.035 5.260 1.00 0.56 H new ATOM 0 HA2 GLY A 42 11.981 7.427 4.046 1.00 0.78 H new ATOM 0 HA3 GLY A 42 11.814 6.015 3.022 1.00 0.78 H new ATOM 716 N GLU A 43 9.608 7.459 2.640 1.00 0.61 N ATOM 717 CA GLU A 43 8.288 7.814 2.136 1.00 0.56 C ATOM 718 C GLU A 43 8.208 7.610 0.625 1.00 0.58 C ATOM 719 O GLU A 43 7.210 7.136 0.090 1.00 0.56 O ATOM 720 CB GLU A 43 8.018 9.291 2.422 1.00 0.72 C ATOM 721 CG GLU A 43 9.227 10.215 2.232 1.00 0.96 C ATOM 722 CD GLU A 43 8.752 11.638 1.959 1.00 1.87 C ATOM 723 OE1 GLU A 43 8.024 12.172 2.822 1.00 3.02 O ATOM 724 OE2 GLU A 43 9.080 12.150 0.864 1.00 2.75 O ATOM 0 H GLU A 43 10.335 7.792 2.007 1.00 0.61 H new ATOM 0 HA GLU A 43 7.555 7.176 2.630 1.00 0.56 H new ATOM 0 HB2 GLU A 43 7.213 9.631 1.771 1.00 0.72 H new ATOM 0 HB3 GLU A 43 7.662 9.389 3.447 1.00 0.72 H new ATOM 0 HG2 GLU A 43 9.854 10.196 3.123 1.00 0.96 H new ATOM 0 HG3 GLU A 43 9.840 9.861 1.403 1.00 0.96 H new ATOM 731 N GLU A 44 9.283 7.959 -0.073 1.00 0.67 N ATOM 732 CA GLU A 44 9.345 7.828 -1.529 1.00 0.68 C ATOM 733 C GLU A 44 9.193 6.380 -1.912 1.00 0.63 C ATOM 734 O GLU A 44 8.628 6.062 -2.953 1.00 0.58 O ATOM 735 CB GLU A 44 10.658 8.344 -2.124 1.00 0.76 C ATOM 736 CG GLU A 44 11.879 7.417 -1.979 1.00 1.78 C ATOM 737 CD GLU A 44 12.252 7.290 -0.501 1.00 3.72 C ATOM 738 OE1 GLU A 44 12.548 8.338 0.107 1.00 4.48 O ATOM 739 OE2 GLU A 44 12.122 6.179 0.053 1.00 5.15 O ATOM 0 H GLU A 44 10.131 8.338 0.348 1.00 0.67 H new ATOM 0 HA GLU A 44 8.534 8.436 -1.929 1.00 0.68 H new ATOM 0 HB2 GLU A 44 10.500 8.540 -3.185 1.00 0.76 H new ATOM 0 HB3 GLU A 44 10.895 9.299 -1.655 1.00 0.76 H new ATOM 0 HG2 GLU A 44 11.654 6.434 -2.394 1.00 1.78 H new ATOM 0 HG3 GLU A 44 12.721 7.816 -2.544 1.00 1.78 H new ATOM 746 N VAL A 45 9.684 5.509 -1.038 1.00 0.66 N ATOM 747 CA VAL A 45 9.563 4.096 -1.249 1.00 0.60 C ATOM 748 C VAL A 45 8.093 3.768 -1.163 1.00 0.60 C ATOM 749 O VAL A 45 7.626 2.999 -2.002 1.00 0.63 O ATOM 750 CB VAL A 45 10.389 3.284 -0.252 1.00 0.58 C ATOM 751 CG1 VAL A 45 11.819 3.080 -0.767 1.00 0.99 C ATOM 752 CG2 VAL A 45 10.361 3.825 1.183 1.00 1.00 C ATOM 0 H VAL A 45 10.168 5.770 -0.179 1.00 0.66 H new ATOM 0 HA VAL A 45 9.962 3.826 -2.227 1.00 0.60 H new ATOM 0 HB VAL A 45 9.904 2.310 -0.184 1.00 0.58 H new ATOM 0 HG11 VAL A 45 12.388 2.500 -0.041 1.00 0.99 H new ATOM 0 HG12 VAL A 45 11.791 2.546 -1.717 1.00 0.99 H new ATOM 0 HG13 VAL A 45 12.296 4.050 -0.910 1.00 0.99 H new ATOM 0 HG21 VAL A 45 10.973 3.189 1.823 1.00 1.00 H new ATOM 0 HG22 VAL A 45 10.756 4.841 1.197 1.00 1.00 H new ATOM 0 HG23 VAL A 45 9.335 3.830 1.550 1.00 1.00 H new ATOM 762 N LEU A 46 7.306 4.392 -0.259 1.00 0.63 N ATOM 763 CA LEU A 46 5.910 4.003 -0.408 1.00 0.57 C ATOM 764 C LEU A 46 5.300 4.501 -1.740 1.00 0.55 C ATOM 765 O LEU A 46 4.300 3.947 -2.189 1.00 0.61 O ATOM 766 CB LEU A 46 5.184 4.543 0.799 1.00 0.58 C ATOM 767 CG LEU A 46 5.968 4.348 2.118 1.00 0.52 C ATOM 768 CD1 LEU A 46 5.056 4.411 3.333 1.00 0.63 C ATOM 769 CD2 LEU A 46 6.780 3.046 2.220 1.00 0.49 C ATOM 0 H LEU A 46 7.563 5.060 0.468 1.00 0.63 H new ATOM 0 HA LEU A 46 5.815 2.918 -0.456 1.00 0.57 H new ATOM 0 HB2 LEU A 46 4.990 5.606 0.653 1.00 0.58 H new ATOM 0 HB3 LEU A 46 4.215 4.050 0.883 1.00 0.58 H new ATOM 0 HG LEU A 46 6.675 5.178 2.103 1.00 0.52 H new ATOM 0 HD11 LEU A 46 5.646 4.269 4.239 1.00 0.63 H new ATOM 0 HD12 LEU A 46 4.564 5.383 3.369 1.00 0.63 H new ATOM 0 HD13 LEU A 46 4.303 3.626 3.264 1.00 0.63 H new ATOM 0 HD21 LEU A 46 7.290 3.010 3.183 1.00 0.49 H new ATOM 0 HD22 LEU A 46 6.109 2.191 2.132 1.00 0.49 H new ATOM 0 HD23 LEU A 46 7.517 3.013 1.417 1.00 0.49 H new ATOM 781 N ARG A 47 5.900 5.502 -2.405 1.00 0.53 N ATOM 782 CA ARG A 47 5.439 6.020 -3.695 1.00 0.58 C ATOM 783 C ARG A 47 6.027 5.281 -4.897 1.00 0.55 C ATOM 784 O ARG A 47 5.471 5.388 -5.985 1.00 0.50 O ATOM 785 CB ARG A 47 5.784 7.508 -3.843 1.00 0.64 C ATOM 786 CG ARG A 47 4.642 8.271 -4.538 1.00 1.11 C ATOM 787 CD ARG A 47 5.172 9.468 -5.331 1.00 1.41 C ATOM 788 NE ARG A 47 6.050 10.321 -4.513 1.00 2.06 N ATOM 789 CZ ARG A 47 6.914 11.221 -4.998 1.00 2.75 C ATOM 790 NH1 ARG A 47 6.980 11.439 -6.313 1.00 2.89 N ATOM 791 NH2 ARG A 47 7.709 11.899 -4.169 1.00 4.42 N ATOM 0 H ARG A 47 6.731 5.978 -2.053 1.00 0.53 H new ATOM 0 HA ARG A 47 4.360 5.865 -3.693 1.00 0.58 H new ATOM 0 HB2 ARG A 47 5.971 7.941 -2.860 1.00 0.64 H new ATOM 0 HB3 ARG A 47 6.703 7.617 -4.419 1.00 0.64 H new ATOM 0 HG2 ARG A 47 4.107 7.597 -5.207 1.00 1.11 H new ATOM 0 HG3 ARG A 47 3.925 8.615 -3.792 1.00 1.11 H new ATOM 0 HD2 ARG A 47 5.721 9.112 -6.203 1.00 1.41 H new ATOM 0 HD3 ARG A 47 4.334 10.058 -5.701 1.00 1.41 H new ATOM 0 HE ARG A 47 5.996 10.218 -3.500 1.00 2.06 H new ATOM 0 HH11 ARG A 47 6.372 10.920 -6.947 1.00 2.89 H new ATOM 0 HH12 ARG A 47 7.638 12.125 -6.684 1.00 2.89 H new ATOM 0 HH21 ARG A 47 7.659 11.732 -3.164 1.00 4.42 H new ATOM 0 HH22 ARG A 47 8.367 12.584 -4.540 1.00 4.42 H new ATOM 805 N GLU A 48 7.139 4.563 -4.751 1.00 0.59 N ATOM 806 CA GLU A 48 7.769 3.935 -5.913 1.00 0.55 C ATOM 807 C GLU A 48 6.956 2.716 -6.344 1.00 0.52 C ATOM 808 O GLU A 48 6.858 2.405 -7.528 1.00 0.69 O ATOM 809 CB GLU A 48 9.211 3.522 -5.585 1.00 0.56 C ATOM 810 CG GLU A 48 10.275 4.472 -6.145 1.00 0.63 C ATOM 811 CD GLU A 48 11.492 3.676 -6.626 1.00 0.89 C ATOM 812 OE1 GLU A 48 12.219 3.145 -5.758 1.00 2.18 O ATOM 813 OE2 GLU A 48 11.657 3.574 -7.862 1.00 1.60 O ATOM 0 H GLU A 48 7.614 4.403 -3.863 1.00 0.59 H new ATOM 0 HA GLU A 48 7.796 4.655 -6.731 1.00 0.55 H new ATOM 0 HB2 GLU A 48 9.324 3.464 -4.502 1.00 0.56 H new ATOM 0 HB3 GLU A 48 9.390 2.521 -5.978 1.00 0.56 H new ATOM 0 HG2 GLU A 48 9.859 5.050 -6.971 1.00 0.63 H new ATOM 0 HG3 GLU A 48 10.577 5.185 -5.378 1.00 0.63 H new ATOM 820 N GLN A 49 6.337 2.046 -5.375 1.00 0.51 N ATOM 821 CA GLN A 49 5.505 0.883 -5.588 1.00 0.53 C ATOM 822 C GLN A 49 4.035 1.257 -5.411 1.00 0.57 C ATOM 823 O GLN A 49 3.153 0.408 -5.519 1.00 0.60 O ATOM 824 CB GLN A 49 5.905 -0.174 -4.568 1.00 0.55 C ATOM 825 CG GLN A 49 7.264 -0.820 -4.822 1.00 0.74 C ATOM 826 CD GLN A 49 8.461 0.117 -4.856 1.00 1.69 C ATOM 827 OE1 GLN A 49 8.600 0.988 -4.010 1.00 3.76 O ATOM 828 NE2 GLN A 49 9.338 -0.038 -5.837 1.00 1.55 N ATOM 0 H GLN A 49 6.408 2.312 -4.393 1.00 0.51 H new ATOM 0 HA GLN A 49 5.640 0.498 -6.599 1.00 0.53 H new ATOM 0 HB2 GLN A 49 5.913 0.281 -3.577 1.00 0.55 H new ATOM 0 HB3 GLN A 49 5.144 -0.954 -4.555 1.00 0.55 H new ATOM 0 HG2 GLN A 49 7.437 -1.568 -4.048 1.00 0.74 H new ATOM 0 HG3 GLN A 49 7.218 -1.350 -5.773 1.00 0.74 H new ATOM 0 HE21 GLN A 49 9.201 -0.772 -6.532 1.00 1.55 H new ATOM 0 HE22 GLN A 49 10.150 0.577 -5.897 1.00 1.55 H new ATOM 837 N ALA A 50 3.758 2.527 -5.119 1.00 0.65 N ATOM 838 CA ALA A 50 2.405 3.027 -5.014 1.00 0.69 C ATOM 839 C ALA A 50 1.580 2.673 -6.245 1.00 0.57 C ATOM 840 O ALA A 50 2.067 2.704 -7.371 1.00 0.53 O ATOM 841 CB ALA A 50 2.414 4.531 -4.806 1.00 0.82 C ATOM 0 H ALA A 50 4.474 3.233 -4.950 1.00 0.65 H new ATOM 0 HA ALA A 50 1.941 2.549 -4.151 1.00 0.69 H new ATOM 0 HB1 ALA A 50 1.389 4.894 -4.729 1.00 0.82 H new ATOM 0 HB2 ALA A 50 2.953 4.768 -3.889 1.00 0.82 H new ATOM 0 HB3 ALA A 50 2.906 5.012 -5.651 1.00 0.82 H new ATOM 847 N GLY A 51 0.303 2.366 -6.024 1.00 0.58 N ATOM 848 CA GLY A 51 -0.600 1.934 -7.070 1.00 0.51 C ATOM 849 C GLY A 51 -0.101 0.673 -7.776 1.00 0.51 C ATOM 850 O GLY A 51 -0.524 0.394 -8.896 1.00 0.52 O ATOM 0 H GLY A 51 -0.131 2.413 -5.102 1.00 0.58 H new ATOM 0 HA2 GLY A 51 -1.585 1.744 -6.643 1.00 0.51 H new ATOM 0 HA3 GLY A 51 -0.718 2.735 -7.800 1.00 0.51 H new ATOM 854 N GLY A 52 0.809 -0.071 -7.146 1.00 0.53 N ATOM 855 CA GLY A 52 1.555 -1.153 -7.750 1.00 0.53 C ATOM 856 C GLY A 52 1.929 -2.152 -6.667 1.00 0.50 C ATOM 857 O GLY A 52 1.505 -2.018 -5.522 1.00 0.52 O ATOM 0 H GLY A 52 1.049 0.076 -6.166 1.00 0.53 H new ATOM 0 HA2 GLY A 52 0.958 -1.639 -8.522 1.00 0.53 H new ATOM 0 HA3 GLY A 52 2.452 -0.769 -8.235 1.00 0.53 H new ATOM 861 N ASP A 53 2.676 -3.189 -7.033 1.00 0.51 N ATOM 862 CA ASP A 53 3.032 -4.243 -6.098 1.00 0.51 C ATOM 863 C ASP A 53 4.259 -3.823 -5.303 1.00 0.45 C ATOM 864 O ASP A 53 5.327 -3.628 -5.879 1.00 0.69 O ATOM 865 CB ASP A 53 3.304 -5.538 -6.862 1.00 0.65 C ATOM 866 CG ASP A 53 3.394 -6.725 -5.907 1.00 2.25 C ATOM 867 OD1 ASP A 53 3.293 -6.482 -4.685 1.00 3.50 O ATOM 868 OD2 ASP A 53 3.529 -7.860 -6.410 1.00 3.13 O ATOM 0 H ASP A 53 3.046 -3.319 -7.975 1.00 0.51 H new ATOM 0 HA ASP A 53 2.207 -4.415 -5.406 1.00 0.51 H new ATOM 0 HB2 ASP A 53 2.510 -5.710 -7.588 1.00 0.65 H new ATOM 0 HB3 ASP A 53 4.234 -5.446 -7.423 1.00 0.65 H new ATOM 873 N ALA A 54 4.114 -3.665 -3.987 1.00 0.55 N ATOM 874 CA ALA A 54 5.247 -3.375 -3.122 1.00 0.50 C ATOM 875 C ALA A 54 5.610 -4.564 -2.247 1.00 0.53 C ATOM 876 O ALA A 54 6.532 -4.460 -1.437 1.00 0.52 O ATOM 877 CB ALA A 54 4.942 -2.166 -2.247 1.00 0.47 C ATOM 0 H ALA A 54 3.220 -3.734 -3.501 1.00 0.55 H new ATOM 0 HA ALA A 54 6.102 -3.158 -3.763 1.00 0.50 H new ATOM 0 HB1 ALA A 54 5.797 -1.958 -1.603 1.00 0.47 H new ATOM 0 HB2 ALA A 54 4.744 -1.300 -2.879 1.00 0.47 H new ATOM 0 HB3 ALA A 54 4.067 -2.374 -1.632 1.00 0.47 H new ATOM 883 N THR A 55 4.892 -5.681 -2.370 1.00 0.62 N ATOM 884 CA THR A 55 5.158 -6.858 -1.572 1.00 0.73 C ATOM 885 C THR A 55 6.566 -7.350 -1.833 1.00 0.70 C ATOM 886 O THR A 55 7.190 -7.855 -0.907 1.00 0.75 O ATOM 887 CB THR A 55 4.083 -7.898 -1.894 1.00 0.85 C ATOM 888 OG1 THR A 55 2.933 -7.585 -1.145 1.00 1.40 O ATOM 889 CG2 THR A 55 4.492 -9.322 -1.573 1.00 1.25 C ATOM 0 H THR A 55 4.116 -5.786 -3.024 1.00 0.62 H new ATOM 0 HA THR A 55 5.108 -6.640 -0.505 1.00 0.73 H new ATOM 0 HB THR A 55 3.908 -7.856 -2.969 1.00 0.85 H new ATOM 0 HG1 THR A 55 2.721 -8.330 -0.544 1.00 1.40 H new ATOM 0 HG21 THR A 55 3.678 -10.001 -1.829 1.00 1.25 H new ATOM 0 HG22 THR A 55 5.379 -9.585 -2.150 1.00 1.25 H new ATOM 0 HG23 THR A 55 4.714 -9.406 -0.509 1.00 1.25 H new ATOM 897 N GLU A 56 7.099 -7.145 -3.037 1.00 0.69 N ATOM 898 CA GLU A 56 8.479 -7.505 -3.297 1.00 0.75 C ATOM 899 C GLU A 56 9.425 -6.719 -2.393 1.00 0.72 C ATOM 900 O GLU A 56 10.379 -7.297 -1.901 1.00 0.91 O ATOM 901 CB GLU A 56 8.825 -7.289 -4.774 1.00 0.79 C ATOM 902 CG GLU A 56 8.477 -8.536 -5.592 1.00 1.63 C ATOM 903 CD GLU A 56 9.109 -8.480 -6.985 1.00 2.10 C ATOM 904 OE1 GLU A 56 8.709 -7.588 -7.766 1.00 2.73 O ATOM 905 OE2 GLU A 56 9.988 -9.330 -7.253 1.00 3.05 O ATOM 0 H GLU A 56 6.602 -6.739 -3.830 1.00 0.69 H new ATOM 0 HA GLU A 56 8.604 -8.564 -3.072 1.00 0.75 H new ATOM 0 HB2 GLU A 56 8.278 -6.429 -5.160 1.00 0.79 H new ATOM 0 HB3 GLU A 56 9.887 -7.064 -4.876 1.00 0.79 H new ATOM 0 HG2 GLU A 56 8.825 -9.426 -5.068 1.00 1.63 H new ATOM 0 HG3 GLU A 56 7.394 -8.623 -5.684 1.00 1.63 H new ATOM 912 N ASN A 57 9.168 -5.434 -2.129 1.00 0.65 N ATOM 913 CA ASN A 57 10.042 -4.617 -1.292 1.00 0.66 C ATOM 914 C ASN A 57 9.869 -4.991 0.166 1.00 0.70 C ATOM 915 O ASN A 57 10.819 -5.380 0.842 1.00 0.73 O ATOM 916 CB ASN A 57 9.695 -3.136 -1.443 1.00 0.63 C ATOM 917 CG ASN A 57 10.413 -2.531 -2.627 1.00 0.85 C ATOM 918 OD1 ASN A 57 9.832 -2.344 -3.685 1.00 2.09 O ATOM 919 ND2 ASN A 57 11.696 -2.240 -2.466 1.00 1.54 N ATOM 0 H ASN A 57 8.353 -4.937 -2.488 1.00 0.65 H new ATOM 0 HA ASN A 57 11.070 -4.795 -1.609 1.00 0.66 H new ATOM 0 HB2 ASN A 57 8.618 -3.022 -1.569 1.00 0.63 H new ATOM 0 HB3 ASN A 57 9.969 -2.600 -0.534 1.00 0.63 H new ATOM 0 HD21 ASN A 57 12.231 -1.846 -3.240 1.00 1.54 H new ATOM 0 HD22 ASN A 57 12.149 -2.410 -1.568 1.00 1.54 H new ATOM 926 N PHE A 58 8.637 -4.823 0.645 1.00 0.74 N ATOM 927 CA PHE A 58 8.278 -5.284 2.004 1.00 0.70 C ATOM 928 C PHE A 58 8.881 -6.653 2.372 1.00 0.72 C ATOM 929 O PHE A 58 9.292 -6.806 3.519 1.00 0.67 O ATOM 930 CB PHE A 58 6.760 -5.314 2.207 1.00 0.75 C ATOM 931 CG PHE A 58 6.282 -5.296 3.656 1.00 0.93 C ATOM 932 CD1 PHE A 58 6.089 -6.486 4.386 1.00 1.77 C ATOM 933 CD2 PHE A 58 5.987 -4.064 4.269 1.00 1.94 C ATOM 934 CE1 PHE A 58 5.600 -6.438 5.707 1.00 1.91 C ATOM 935 CE2 PHE A 58 5.507 -4.013 5.590 1.00 2.17 C ATOM 936 CZ PHE A 58 5.310 -5.202 6.311 1.00 1.53 C ATOM 0 H PHE A 58 7.876 -4.380 0.130 1.00 0.74 H new ATOM 0 HA PHE A 58 8.718 -4.549 2.678 1.00 0.70 H new ATOM 0 HB2 PHE A 58 6.327 -4.457 1.691 1.00 0.75 H new ATOM 0 HB3 PHE A 58 6.366 -6.209 1.726 1.00 0.75 H new ATOM 0 HD1 PHE A 58 6.317 -7.439 3.931 1.00 1.77 H new ATOM 0 HD2 PHE A 58 6.131 -3.146 3.718 1.00 1.94 H new ATOM 0 HE1 PHE A 58 5.447 -7.355 6.258 1.00 1.91 H new ATOM 0 HE2 PHE A 58 5.290 -3.060 6.050 1.00 2.17 H new ATOM 0 HZ PHE A 58 4.938 -5.167 7.324 1.00 1.53 H new ATOM 946 N GLU A 59 8.963 -7.625 1.450 1.00 0.84 N ATOM 947 CA GLU A 59 9.576 -8.935 1.688 1.00 0.99 C ATOM 948 C GLU A 59 11.089 -8.936 1.487 1.00 1.02 C ATOM 949 O GLU A 59 11.782 -9.646 2.208 1.00 1.10 O ATOM 950 CB GLU A 59 8.989 -9.975 0.727 1.00 1.10 C ATOM 951 CG GLU A 59 7.724 -10.637 1.287 1.00 1.23 C ATOM 952 CD GLU A 59 7.911 -12.149 1.440 1.00 1.45 C ATOM 953 OE1 GLU A 59 8.737 -12.542 2.294 1.00 2.18 O ATOM 954 OE2 GLU A 59 7.214 -12.893 0.714 1.00 2.31 O ATOM 0 H GLU A 59 8.598 -7.518 0.503 1.00 0.84 H new ATOM 0 HA GLU A 59 9.361 -9.178 2.729 1.00 0.99 H new ATOM 0 HB2 GLU A 59 8.755 -9.496 -0.224 1.00 1.10 H new ATOM 0 HB3 GLU A 59 9.737 -10.741 0.523 1.00 1.10 H new ATOM 0 HG2 GLU A 59 7.479 -10.199 2.254 1.00 1.23 H new ATOM 0 HG3 GLU A 59 6.882 -10.437 0.624 1.00 1.23 H new ATOM 961 N ASP A 60 11.616 -8.142 0.549 1.00 1.03 N ATOM 962 CA ASP A 60 13.059 -8.027 0.308 1.00 1.15 C ATOM 963 C ASP A 60 13.757 -7.691 1.623 1.00 1.04 C ATOM 964 O ASP A 60 14.897 -8.085 1.863 1.00 1.33 O ATOM 965 CB ASP A 60 13.367 -6.917 -0.719 1.00 1.27 C ATOM 966 CG ASP A 60 14.247 -7.394 -1.874 1.00 1.50 C ATOM 967 OD1 ASP A 60 13.913 -8.441 -2.470 1.00 1.83 O ATOM 968 OD2 ASP A 60 15.241 -6.687 -2.161 1.00 2.77 O ATOM 0 H ASP A 60 11.051 -7.558 -0.068 1.00 1.03 H new ATOM 0 HA ASP A 60 13.419 -8.976 -0.089 1.00 1.15 H new ATOM 0 HB2 ASP A 60 12.430 -6.531 -1.120 1.00 1.27 H new ATOM 0 HB3 ASP A 60 13.862 -6.089 -0.212 1.00 1.27 H new ATOM 973 N VAL A 61 13.035 -6.968 2.484 1.00 0.78 N ATOM 974 CA VAL A 61 13.467 -6.624 3.826 1.00 0.83 C ATOM 975 C VAL A 61 12.829 -7.502 4.877 1.00 0.58 C ATOM 976 O VAL A 61 13.468 -7.805 5.884 1.00 0.85 O ATOM 977 CB VAL A 61 13.258 -5.109 4.035 1.00 1.08 C ATOM 978 CG1 VAL A 61 13.773 -4.613 5.389 1.00 2.33 C ATOM 979 CG2 VAL A 61 13.913 -4.232 2.946 1.00 2.08 C ATOM 0 H VAL A 61 12.112 -6.600 2.253 1.00 0.78 H new ATOM 0 HA VAL A 61 14.532 -6.827 3.943 1.00 0.83 H new ATOM 0 HB VAL A 61 12.175 -5.001 3.982 1.00 1.08 H new ATOM 0 HG11 VAL A 61 13.597 -3.541 5.475 1.00 2.33 H new ATOM 0 HG12 VAL A 61 13.248 -5.132 6.191 1.00 2.33 H new ATOM 0 HG13 VAL A 61 14.842 -4.812 5.467 1.00 2.33 H new ATOM 0 HG21 VAL A 61 13.722 -3.181 3.162 1.00 2.08 H new ATOM 0 HG22 VAL A 61 14.988 -4.411 2.933 1.00 2.08 H new ATOM 0 HG23 VAL A 61 13.491 -4.485 1.973 1.00 2.08 H new ATOM 989 N GLY A 62 11.613 -7.971 4.647 1.00 0.41 N ATOM 990 CA GLY A 62 10.963 -8.905 5.530 1.00 0.68 C ATOM 991 C GLY A 62 10.000 -8.128 6.406 1.00 1.03 C ATOM 992 O GLY A 62 8.877 -8.582 6.625 1.00 2.56 O ATOM 0 H GLY A 62 11.053 -7.708 3.836 1.00 0.41 H new ATOM 0 HA2 GLY A 62 10.430 -9.664 4.957 1.00 0.68 H new ATOM 0 HA3 GLY A 62 11.699 -9.427 6.142 1.00 0.68 H new ATOM 996 N HIS A 63 10.444 -6.949 6.876 1.00 0.66 N ATOM 997 CA HIS A 63 9.819 -6.153 7.921 1.00 0.59 C ATOM 998 C HIS A 63 9.581 -6.966 9.200 1.00 0.65 C ATOM 999 O HIS A 63 9.640 -8.195 9.219 1.00 1.19 O ATOM 1000 CB HIS A 63 8.537 -5.491 7.389 1.00 0.60 C ATOM 1001 CG HIS A 63 8.737 -4.227 6.594 1.00 0.56 C ATOM 1002 ND1 HIS A 63 9.099 -4.164 5.274 1.00 0.60 N ATOM 1003 CD2 HIS A 63 8.462 -2.954 7.022 1.00 0.48 C ATOM 1004 CE1 HIS A 63 9.039 -2.871 4.899 1.00 0.53 C ATOM 1005 NE2 HIS A 63 8.640 -2.099 5.928 1.00 0.45 N ATOM 0 H HIS A 63 11.291 -6.513 6.512 1.00 0.66 H new ATOM 0 HA HIS A 63 10.507 -5.357 8.205 1.00 0.59 H new ATOM 0 HB2 HIS A 63 8.010 -6.212 6.764 1.00 0.60 H new ATOM 0 HB3 HIS A 63 7.887 -5.267 8.235 1.00 0.60 H new ATOM 0 HD1 HIS A 63 9.365 -4.952 4.683 1.00 0.60 H new ATOM 0 HD2 HIS A 63 8.163 -2.664 8.019 1.00 0.48 H new ATOM 0 HE1 HIS A 63 9.278 -2.505 3.911 1.00 0.53 H new ATOM 1013 N SER A 64 9.295 -6.264 10.293 1.00 0.58 N ATOM 1014 CA SER A 64 8.898 -6.864 11.552 1.00 0.59 C ATOM 1015 C SER A 64 7.381 -6.782 11.712 1.00 0.68 C ATOM 1016 O SER A 64 6.663 -6.160 10.927 1.00 0.77 O ATOM 1017 CB SER A 64 9.615 -6.143 12.699 1.00 0.81 C ATOM 1018 OG SER A 64 10.878 -6.731 12.935 1.00 2.30 O ATOM 0 H SER A 64 9.335 -5.245 10.324 1.00 0.58 H new ATOM 0 HA SER A 64 9.180 -7.917 11.569 1.00 0.59 H new ATOM 0 HB2 SER A 64 9.738 -5.088 12.454 1.00 0.81 H new ATOM 0 HB3 SER A 64 9.009 -6.192 13.604 1.00 0.81 H new ATOM 0 HG SER A 64 11.326 -6.260 13.669 1.00 2.30 H new ATOM 1024 N THR A 65 6.869 -7.419 12.763 1.00 0.77 N ATOM 1025 CA THR A 65 5.453 -7.447 13.033 1.00 0.96 C ATOM 1026 C THR A 65 4.919 -6.060 13.363 1.00 1.03 C ATOM 1027 O THR A 65 3.793 -5.765 12.988 1.00 1.11 O ATOM 1028 CB THR A 65 5.233 -8.406 14.195 1.00 1.17 C ATOM 1029 OG1 THR A 65 5.845 -9.635 13.864 1.00 1.28 O ATOM 1030 CG2 THR A 65 3.757 -8.630 14.510 1.00 1.27 C ATOM 0 H THR A 65 7.433 -7.927 13.445 1.00 0.77 H new ATOM 0 HA THR A 65 4.910 -7.782 12.149 1.00 0.96 H new ATOM 0 HB THR A 65 5.674 -7.968 15.090 1.00 1.17 H new ATOM 0 HG1 THR A 65 5.719 -10.271 14.598 1.00 1.28 H new ATOM 0 HG21 THR A 65 3.665 -9.322 15.347 1.00 1.27 H new ATOM 0 HG22 THR A 65 3.293 -7.679 14.772 1.00 1.27 H new ATOM 0 HG23 THR A 65 3.258 -9.049 13.636 1.00 1.27 H new ATOM 1038 N ASP A 66 5.714 -5.194 14.000 1.00 1.07 N ATOM 1039 CA ASP A 66 5.286 -3.830 14.329 1.00 1.23 C ATOM 1040 C ASP A 66 4.802 -3.115 13.065 1.00 1.05 C ATOM 1041 O ASP A 66 3.872 -2.312 13.083 1.00 1.17 O ATOM 1042 CB ASP A 66 6.469 -3.061 14.957 1.00 1.42 C ATOM 1043 CG ASP A 66 6.168 -2.453 16.328 1.00 2.03 C ATOM 1044 OD1 ASP A 66 4.978 -2.390 16.699 1.00 2.67 O ATOM 1045 OD2 ASP A 66 7.153 -2.073 16.998 1.00 3.09 O ATOM 0 H ASP A 66 6.663 -5.415 14.300 1.00 1.07 H new ATOM 0 HA ASP A 66 4.463 -3.869 15.043 1.00 1.23 H new ATOM 0 HB2 ASP A 66 7.318 -3.738 15.051 1.00 1.42 H new ATOM 0 HB3 ASP A 66 6.771 -2.264 14.277 1.00 1.42 H new ATOM 1050 N ALA A 67 5.407 -3.464 11.932 1.00 0.78 N ATOM 1051 CA ALA A 67 5.026 -2.953 10.637 1.00 0.63 C ATOM 1052 C ALA A 67 3.823 -3.715 10.113 1.00 0.54 C ATOM 1053 O ALA A 67 2.840 -3.102 9.713 1.00 0.60 O ATOM 1054 CB ALA A 67 6.216 -3.095 9.698 1.00 0.66 C ATOM 0 H ALA A 67 6.187 -4.121 11.898 1.00 0.78 H new ATOM 0 HA ALA A 67 4.746 -1.902 10.709 1.00 0.63 H new ATOM 0 HB1 ALA A 67 5.949 -2.714 8.712 1.00 0.66 H new ATOM 0 HB2 ALA A 67 7.059 -2.527 10.091 1.00 0.66 H new ATOM 0 HB3 ALA A 67 6.493 -4.146 9.618 1.00 0.66 H new ATOM 1060 N ARG A 68 3.870 -5.050 10.139 1.00 0.56 N ATOM 1061 CA ARG A 68 2.751 -5.863 9.669 1.00 0.55 C ATOM 1062 C ARG A 68 1.423 -5.360 10.287 1.00 0.60 C ATOM 1063 O ARG A 68 0.357 -5.449 9.678 1.00 0.71 O ATOM 1064 CB ARG A 68 2.995 -7.322 10.031 1.00 0.76 C ATOM 1065 CG ARG A 68 1.825 -8.207 9.585 1.00 1.70 C ATOM 1066 CD ARG A 68 0.807 -8.366 10.724 1.00 3.84 C ATOM 1067 NE ARG A 68 -0.167 -9.419 10.417 1.00 4.48 N ATOM 1068 CZ ARG A 68 0.055 -10.729 10.567 1.00 4.71 C ATOM 1069 NH1 ARG A 68 1.224 -11.153 11.047 1.00 4.73 N ATOM 1070 NH2 ARG A 68 -0.887 -11.610 10.234 1.00 5.32 N ATOM 0 H ARG A 68 4.668 -5.586 10.479 1.00 0.56 H new ATOM 0 HA ARG A 68 2.673 -5.776 8.585 1.00 0.55 H new ATOM 0 HB2 ARG A 68 3.916 -7.667 9.560 1.00 0.76 H new ATOM 0 HB3 ARG A 68 3.134 -7.414 11.108 1.00 0.76 H new ATOM 0 HG2 ARG A 68 1.339 -7.767 8.714 1.00 1.70 H new ATOM 0 HG3 ARG A 68 2.197 -9.186 9.282 1.00 1.70 H new ATOM 0 HD2 ARG A 68 1.328 -8.607 11.651 1.00 3.84 H new ATOM 0 HD3 ARG A 68 0.288 -7.422 10.886 1.00 3.84 H new ATOM 0 HE ARG A 68 -1.079 -9.131 10.064 1.00 4.48 H new ATOM 0 HH11 ARG A 68 1.947 -10.479 11.299 1.00 4.73 H new ATOM 0 HH12 ARG A 68 1.396 -12.152 11.162 1.00 4.73 H new ATOM 0 HH21 ARG A 68 -1.780 -11.286 9.864 1.00 5.32 H new ATOM 0 HH22 ARG A 68 -0.715 -12.609 10.349 1.00 5.32 H new ATOM 1084 N GLU A 69 1.468 -4.908 11.544 1.00 0.58 N ATOM 1085 CA GLU A 69 0.315 -4.440 12.300 1.00 0.68 C ATOM 1086 C GLU A 69 -0.251 -3.169 11.687 1.00 0.61 C ATOM 1087 O GLU A 69 -1.455 -3.080 11.452 1.00 0.62 O ATOM 1088 CB GLU A 69 0.693 -4.174 13.769 1.00 0.97 C ATOM 1089 CG GLU A 69 -0.049 -5.155 14.681 1.00 1.30 C ATOM 1090 CD GLU A 69 -0.151 -4.644 16.119 1.00 1.88 C ATOM 1091 OE1 GLU A 69 -0.798 -3.589 16.301 1.00 2.84 O ATOM 1092 OE2 GLU A 69 0.368 -5.345 17.015 1.00 2.32 O ATOM 0 H GLU A 69 2.338 -4.858 12.075 1.00 0.58 H new ATOM 0 HA GLU A 69 -0.443 -5.223 12.264 1.00 0.68 H new ATOM 0 HB2 GLU A 69 1.769 -4.282 13.902 1.00 0.97 H new ATOM 0 HB3 GLU A 69 0.440 -3.149 14.039 1.00 0.97 H new ATOM 0 HG2 GLU A 69 -1.050 -5.328 14.287 1.00 1.30 H new ATOM 0 HG3 GLU A 69 0.467 -6.115 14.674 1.00 1.30 H new ATOM 1099 N LEU A 70 0.604 -2.185 11.407 1.00 0.66 N ATOM 1100 CA LEU A 70 0.184 -0.980 10.732 1.00 0.81 C ATOM 1101 C LEU A 70 -0.457 -1.313 9.377 1.00 0.76 C ATOM 1102 O LEU A 70 -1.474 -0.716 9.043 1.00 0.89 O ATOM 1103 CB LEU A 70 1.397 -0.056 10.573 1.00 0.99 C ATOM 1104 CG LEU A 70 1.622 1.043 11.613 1.00 1.08 C ATOM 1105 CD1 LEU A 70 0.319 1.661 12.095 1.00 3.10 C ATOM 1106 CD2 LEU A 70 2.403 0.484 12.785 1.00 1.43 C ATOM 0 H LEU A 70 1.596 -2.210 11.644 1.00 0.66 H new ATOM 0 HA LEU A 70 -0.575 -0.468 11.324 1.00 0.81 H new ATOM 0 HB2 LEU A 70 2.289 -0.682 10.554 1.00 0.99 H new ATOM 0 HB3 LEU A 70 1.323 0.423 9.597 1.00 0.99 H new ATOM 0 HG LEU A 70 2.193 1.838 11.133 1.00 1.08 H new ATOM 0 HD11 LEU A 70 0.534 2.435 12.832 1.00 3.10 H new ATOM 0 HD12 LEU A 70 -0.209 2.101 11.250 1.00 3.10 H new ATOM 0 HD13 LEU A 70 -0.303 0.890 12.550 1.00 3.10 H new ATOM 0 HD21 LEU A 70 2.562 1.269 13.524 1.00 1.43 H new ATOM 0 HD22 LEU A 70 1.843 -0.334 13.239 1.00 1.43 H new ATOM 0 HD23 LEU A 70 3.367 0.114 12.436 1.00 1.43 H new ATOM 1118 N SER A 71 0.028 -2.321 8.642 1.00 0.69 N ATOM 1119 CA SER A 71 -0.662 -2.877 7.471 1.00 0.83 C ATOM 1120 C SER A 71 -2.145 -3.089 7.755 1.00 0.84 C ATOM 1121 O SER A 71 -2.995 -2.712 6.951 1.00 0.95 O ATOM 1122 CB SER A 71 0.064 -4.136 6.976 1.00 0.87 C ATOM 1123 OG SER A 71 1.402 -4.177 7.412 1.00 1.69 O ATOM 0 H SER A 71 0.917 -2.778 8.845 1.00 0.69 H new ATOM 0 HA SER A 71 -0.625 -2.158 6.652 1.00 0.83 H new ATOM 0 HB2 SER A 71 -0.461 -5.022 7.333 1.00 0.87 H new ATOM 0 HB3 SER A 71 0.036 -4.166 5.887 1.00 0.87 H new ATOM 0 HG SER A 71 1.913 -4.791 6.844 1.00 1.69 H new ATOM 1129 N LYS A 72 -2.493 -3.620 8.918 1.00 0.78 N ATOM 1130 CA LYS A 72 -3.893 -3.818 9.243 1.00 0.84 C ATOM 1131 C LYS A 72 -4.658 -2.493 9.343 1.00 0.84 C ATOM 1132 O LYS A 72 -5.797 -2.426 8.896 1.00 0.99 O ATOM 1133 CB LYS A 72 -3.988 -4.591 10.555 1.00 0.87 C ATOM 1134 CG LYS A 72 -5.280 -5.418 10.577 1.00 1.04 C ATOM 1135 CD LYS A 72 -5.975 -5.372 11.945 1.00 1.95 C ATOM 1136 CE LYS A 72 -6.122 -6.784 12.510 1.00 2.70 C ATOM 1137 NZ LYS A 72 -7.234 -7.517 11.868 1.00 3.07 N ATOM 0 H LYS A 72 -1.836 -3.916 9.640 1.00 0.78 H new ATOM 0 HA LYS A 72 -4.357 -4.386 8.437 1.00 0.84 H new ATOM 0 HB2 LYS A 72 -3.124 -5.246 10.665 1.00 0.87 H new ATOM 0 HB3 LYS A 72 -3.973 -3.899 11.397 1.00 0.87 H new ATOM 0 HG2 LYS A 72 -5.961 -5.045 9.813 1.00 1.04 H new ATOM 0 HG3 LYS A 72 -5.051 -6.453 10.322 1.00 1.04 H new ATOM 0 HD2 LYS A 72 -5.398 -4.755 12.634 1.00 1.95 H new ATOM 0 HD3 LYS A 72 -6.956 -4.908 11.847 1.00 1.95 H new ATOM 0 HE2 LYS A 72 -5.192 -7.333 12.364 1.00 2.70 H new ATOM 0 HE3 LYS A 72 -6.295 -6.730 13.585 1.00 2.70 H new ATOM 0 HZ1 LYS A 72 -7.303 -8.471 12.277 1.00 3.07 H new ATOM 0 HZ2 LYS A 72 -8.125 -7.006 12.029 1.00 3.07 H new ATOM 0 HZ3 LYS A 72 -7.057 -7.591 10.846 1.00 3.07 H new ATOM 1151 N THR A 73 -4.054 -1.444 9.910 1.00 0.77 N ATOM 1152 CA THR A 73 -4.697 -0.131 10.013 1.00 0.79 C ATOM 1153 C THR A 73 -4.549 0.677 8.713 1.00 0.77 C ATOM 1154 O THR A 73 -5.055 1.791 8.607 1.00 0.86 O ATOM 1155 CB THR A 73 -4.188 0.590 11.276 1.00 0.82 C ATOM 1156 OG1 THR A 73 -5.254 1.274 11.898 1.00 1.46 O ATOM 1157 CG2 THR A 73 -3.049 1.579 11.047 1.00 1.07 C ATOM 0 H THR A 73 -3.115 -1.480 10.307 1.00 0.77 H new ATOM 0 HA THR A 73 -5.774 -0.252 10.132 1.00 0.79 H new ATOM 0 HB THR A 73 -3.784 -0.202 11.906 1.00 0.82 H new ATOM 0 HG1 THR A 73 -4.926 1.730 12.701 1.00 1.46 H new ATOM 0 HG21 THR A 73 -2.764 2.032 11.997 1.00 1.07 H new ATOM 0 HG22 THR A 73 -2.192 1.055 10.623 1.00 1.07 H new ATOM 0 HG23 THR A 73 -3.376 2.357 10.357 1.00 1.07 H new ATOM 1165 N PHE A 74 -3.864 0.129 7.707 1.00 0.72 N ATOM 1166 CA PHE A 74 -3.599 0.798 6.442 1.00 0.67 C ATOM 1167 C PHE A 74 -4.402 0.195 5.309 1.00 0.65 C ATOM 1168 O PHE A 74 -4.596 0.847 4.290 1.00 0.64 O ATOM 1169 CB PHE A 74 -2.130 0.607 6.097 1.00 0.69 C ATOM 1170 CG PHE A 74 -1.132 1.388 6.884 1.00 0.63 C ATOM 1171 CD1 PHE A 74 -1.502 2.281 7.906 1.00 1.54 C ATOM 1172 CD2 PHE A 74 0.213 1.173 6.570 1.00 1.90 C ATOM 1173 CE1 PHE A 74 -0.506 2.921 8.650 1.00 1.52 C ATOM 1174 CE2 PHE A 74 1.197 1.875 7.255 1.00 1.97 C ATOM 1175 CZ PHE A 74 0.838 2.696 8.332 1.00 0.77 C ATOM 0 H PHE A 74 -3.472 -0.812 7.755 1.00 0.72 H new ATOM 0 HA PHE A 74 -3.869 1.848 6.555 1.00 0.67 H new ATOM 0 HB2 PHE A 74 -1.893 -0.451 6.208 1.00 0.69 H new ATOM 0 HB3 PHE A 74 -1.997 0.855 5.044 1.00 0.69 H new ATOM 0 HD1 PHE A 74 -2.545 2.470 8.114 1.00 1.54 H new ATOM 0 HD2 PHE A 74 0.485 0.466 5.800 1.00 1.90 H new ATOM 0 HE1 PHE A 74 -0.771 3.582 9.462 1.00 1.52 H new ATOM 0 HE2 PHE A 74 2.232 1.788 6.959 1.00 1.97 H new ATOM 0 HZ PHE A 74 1.610 3.162 8.926 1.00 0.77 H new ATOM 1185 N ILE A 75 -4.841 -1.055 5.439 1.00 0.72 N ATOM 1186 CA ILE A 75 -5.716 -1.665 4.466 1.00 0.72 C ATOM 1187 C ILE A 75 -6.967 -0.805 4.377 1.00 0.75 C ATOM 1188 O ILE A 75 -7.784 -0.759 5.293 1.00 1.03 O ATOM 1189 CB ILE A 75 -5.934 -3.150 4.823 1.00 0.80 C ATOM 1190 CG1 ILE A 75 -5.390 -4.001 3.673 1.00 0.97 C ATOM 1191 CG2 ILE A 75 -7.380 -3.559 5.132 1.00 1.00 C ATOM 1192 CD1 ILE A 75 -4.972 -5.377 4.181 1.00 1.25 C ATOM 0 H ILE A 75 -4.596 -1.663 6.221 1.00 0.72 H new ATOM 0 HA ILE A 75 -5.292 -1.695 3.462 1.00 0.72 H new ATOM 0 HB ILE A 75 -5.400 -3.318 5.758 1.00 0.80 H new ATOM 0 HG12 ILE A 75 -6.151 -4.108 2.900 1.00 0.97 H new ATOM 0 HG13 ILE A 75 -4.537 -3.501 3.214 1.00 0.97 H new ATOM 0 HG21 ILE A 75 -7.415 -4.622 5.369 1.00 1.00 H new ATOM 0 HG22 ILE A 75 -7.746 -2.985 5.983 1.00 1.00 H new ATOM 0 HG23 ILE A 75 -8.008 -3.360 4.263 1.00 1.00 H new ATOM 0 HD11 ILE A 75 -4.587 -5.970 3.351 1.00 1.25 H new ATOM 0 HD12 ILE A 75 -4.195 -5.265 4.938 1.00 1.25 H new ATOM 0 HD13 ILE A 75 -5.834 -5.881 4.618 1.00 1.25 H new ATOM 1204 N ILE A 76 -7.088 -0.065 3.282 1.00 0.56 N ATOM 1205 CA ILE A 76 -8.300 0.682 3.031 1.00 0.59 C ATOM 1206 C ILE A 76 -9.300 -0.203 2.307 1.00 0.70 C ATOM 1207 O ILE A 76 -10.488 0.065 2.399 1.00 1.17 O ATOM 1208 CB ILE A 76 -7.994 1.949 2.228 1.00 0.58 C ATOM 1209 CG1 ILE A 76 -7.094 1.639 1.020 1.00 0.69 C ATOM 1210 CG2 ILE A 76 -7.331 2.964 3.161 1.00 0.48 C ATOM 1211 CD1 ILE A 76 -7.482 2.476 -0.183 1.00 0.90 C ATOM 0 H ILE A 76 -6.368 0.030 2.566 1.00 0.56 H new ATOM 0 HA ILE A 76 -8.736 0.994 3.980 1.00 0.59 H new ATOM 0 HB ILE A 76 -8.921 2.363 1.833 1.00 0.58 H new ATOM 0 HG12 ILE A 76 -6.053 1.832 1.280 1.00 0.69 H new ATOM 0 HG13 ILE A 76 -7.169 0.581 0.769 1.00 0.69 H new ATOM 0 HG21 ILE A 76 -7.105 3.875 2.606 1.00 0.48 H new ATOM 0 HG22 ILE A 76 -8.007 3.198 3.983 1.00 0.48 H new ATOM 0 HG23 ILE A 76 -6.408 2.543 3.559 1.00 0.48 H new ATOM 0 HD11 ILE A 76 -6.828 2.234 -1.021 1.00 0.90 H new ATOM 0 HD12 ILE A 76 -8.515 2.263 -0.456 1.00 0.90 H new ATOM 0 HD13 ILE A 76 -7.382 3.533 0.062 1.00 0.90 H new ATOM 1223 N GLY A 77 -8.850 -1.252 1.609 1.00 0.56 N ATOM 1224 CA GLY A 77 -9.702 -2.075 0.770 1.00 0.59 C ATOM 1225 C GLY A 77 -8.885 -3.214 0.175 1.00 0.55 C ATOM 1226 O GLY A 77 -7.811 -3.535 0.676 1.00 0.56 O ATOM 0 H GLY A 77 -7.874 -1.549 1.617 1.00 0.56 H new ATOM 0 HA2 GLY A 77 -10.530 -2.475 1.356 1.00 0.59 H new ATOM 0 HA3 GLY A 77 -10.138 -1.472 -0.026 1.00 0.59 H new ATOM 1230 N GLU A 78 -9.386 -3.839 -0.892 1.00 0.60 N ATOM 1231 CA GLU A 78 -8.716 -4.939 -1.576 1.00 0.62 C ATOM 1232 C GLU A 78 -8.988 -4.808 -3.072 1.00 0.62 C ATOM 1233 O GLU A 78 -9.743 -3.920 -3.475 1.00 0.73 O ATOM 1234 CB GLU A 78 -9.191 -6.296 -1.027 1.00 0.68 C ATOM 1235 CG GLU A 78 -8.861 -6.388 0.468 1.00 1.85 C ATOM 1236 CD GLU A 78 -9.071 -7.772 1.097 1.00 2.13 C ATOM 1237 OE1 GLU A 78 -8.215 -8.663 0.900 1.00 2.86 O ATOM 1238 OE2 GLU A 78 -10.031 -7.917 1.880 1.00 2.66 O ATOM 0 H GLU A 78 -10.283 -3.589 -1.309 1.00 0.60 H new ATOM 0 HA GLU A 78 -7.641 -4.892 -1.401 1.00 0.62 H new ATOM 0 HB2 GLU A 78 -10.264 -6.407 -1.181 1.00 0.68 H new ATOM 0 HB3 GLU A 78 -8.706 -7.109 -1.568 1.00 0.68 H new ATOM 0 HG2 GLU A 78 -7.822 -6.094 0.614 1.00 1.85 H new ATOM 0 HG3 GLU A 78 -9.475 -5.665 1.005 1.00 1.85 H new ATOM 1245 N LEU A 79 -8.347 -5.642 -3.898 1.00 0.73 N ATOM 1246 CA LEU A 79 -8.564 -5.603 -5.336 1.00 0.82 C ATOM 1247 C LEU A 79 -10.010 -5.978 -5.646 1.00 0.67 C ATOM 1248 O LEU A 79 -10.631 -6.738 -4.902 1.00 0.93 O ATOM 1249 CB LEU A 79 -7.599 -6.569 -6.051 1.00 1.38 C ATOM 1250 CG LEU A 79 -6.119 -6.134 -6.099 1.00 0.83 C ATOM 1251 CD1 LEU A 79 -5.869 -4.698 -5.651 1.00 1.15 C ATOM 1252 CD2 LEU A 79 -5.207 -7.055 -5.278 1.00 1.57 C ATOM 0 H LEU A 79 -7.677 -6.347 -3.590 1.00 0.73 H new ATOM 0 HA LEU A 79 -8.370 -4.593 -5.697 1.00 0.82 H new ATOM 0 HB2 LEU A 79 -7.656 -7.539 -5.558 1.00 1.38 H new ATOM 0 HB3 LEU A 79 -7.949 -6.710 -7.074 1.00 1.38 H new ATOM 0 HG LEU A 79 -5.872 -6.207 -7.158 1.00 0.83 H new ATOM 0 HD11 LEU A 79 -4.804 -4.477 -5.716 1.00 1.15 H new ATOM 0 HD12 LEU A 79 -6.422 -4.014 -6.295 1.00 1.15 H new ATOM 0 HD13 LEU A 79 -6.203 -4.575 -4.621 1.00 1.15 H new ATOM 0 HD21 LEU A 79 -4.178 -6.703 -5.347 1.00 1.57 H new ATOM 0 HD22 LEU A 79 -5.525 -7.046 -4.235 1.00 1.57 H new ATOM 0 HD23 LEU A 79 -5.270 -8.071 -5.668 1.00 1.57 H new ATOM 1264 N HIS A 80 -10.525 -5.449 -6.759 1.00 0.63 N ATOM 1265 CA HIS A 80 -11.890 -5.665 -7.219 1.00 1.00 C ATOM 1266 C HIS A 80 -12.240 -7.146 -7.298 1.00 1.42 C ATOM 1267 O HIS A 80 -11.357 -7.980 -7.464 1.00 1.47 O ATOM 1268 CB HIS A 80 -12.088 -5.040 -8.610 1.00 1.02 C ATOM 1269 CG HIS A 80 -13.140 -3.964 -8.642 1.00 1.22 C ATOM 1270 ND1 HIS A 80 -14.063 -3.748 -9.641 1.00 1.73 N ATOM 1271 CD2 HIS A 80 -13.349 -3.027 -7.675 1.00 1.29 C ATOM 1272 CE1 HIS A 80 -14.812 -2.691 -9.271 1.00 1.80 C ATOM 1273 NE2 HIS A 80 -14.418 -2.225 -8.077 1.00 1.52 N ATOM 0 H HIS A 80 -9.986 -4.843 -7.378 1.00 0.63 H new ATOM 0 HA HIS A 80 -12.548 -5.191 -6.491 1.00 1.00 H new ATOM 0 HB2 HIS A 80 -11.141 -4.621 -8.949 1.00 1.02 H new ATOM 0 HB3 HIS A 80 -12.360 -5.824 -9.316 1.00 1.02 H new ATOM 0 HD2 HIS A 80 -12.786 -2.923 -6.759 1.00 1.29 H new ATOM 0 HE1 HIS A 80 -15.619 -2.276 -9.856 1.00 1.80 H new ATOM 0 HE2 HIS A 80 -14.820 -1.440 -7.564 1.00 1.52 H new