USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 458 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 11 LYS NZ :NH3+ -133:sc= 1.35 (180deg=-0.315) USER MOD Set 1.2: A 12 ASN : amide:sc= 1.05 K(o=4.2,f=-4.3) USER MOD Set 1.3: A 33 ASN : amide:sc= 1.77 K(o=4.2,f=1.5) USER MOD Single : A 10 MET CE :methyl -141:sc= -2.5! (180deg=-4.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 77:sc= 1.05 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= 1.21 K(o=1.2,f=-4.7!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.988 K(o=-0.99,f=-8.4!) USER MOD Single : A 43 LYS NZ :NH3+ 162:sc= -0.0431 (180deg=-0.296) USER MOD Single : A 44 MET CE :methyl 142:sc= -0.445 (180deg=-2.19) USER MOD Single : A 46 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0435) USER MOD Single : A 47 GLN : amide:sc= -1.17 K(o=-1.2,f=-0.017) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 169:sc= -0.0698 (180deg=-0.337) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -9.632 2.111 -2.591 1.00 52.12 N ATOM 124 CA TRP A 9 -8.718 2.005 -1.460 1.00 2.44 C ATOM 125 C TRP A 9 -9.134 0.863 -0.542 1.00 1.32 C ATOM 126 O TRP A 9 -8.322 0.004 -0.203 1.00 74.41 O ATOM 127 CB TRP A 9 -8.678 3.333 -0.688 1.00 33.43 C ATOM 128 CG TRP A 9 -7.963 3.268 0.634 1.00 64.05 C ATOM 129 CD1 TRP A 9 -8.381 3.827 1.809 1.00 75.43 C ATOM 130 CD2 TRP A 9 -6.722 2.606 0.927 1.00 25.15 C ATOM 131 NE1 TRP A 9 -7.478 3.557 2.809 1.00 53.30 N ATOM 132 CE2 TRP A 9 -6.456 2.809 2.294 1.00 62.30 C ATOM 133 CE3 TRP A 9 -5.813 1.860 0.170 1.00 72.42 C ATOM 134 CZ2 TRP A 9 -5.325 2.298 2.917 1.00 11.30 C ATOM 135 CZ3 TRP A 9 -4.689 1.353 0.792 1.00 13.52 C ATOM 136 CH2 TRP A 9 -4.456 1.572 2.154 1.00 52.13 C ATOM 0 HA TRP A 9 -7.718 1.791 -1.837 1.00 2.44 H new ATOM 0 HB2 TRP A 9 -8.195 4.086 -1.311 1.00 33.43 H new ATOM 0 HB3 TRP A 9 -9.701 3.670 -0.517 1.00 33.43 H new ATOM 0 HD1 TRP A 9 -9.289 4.398 1.934 1.00 75.43 H new ATOM 0 HE1 TRP A 9 -7.557 3.865 3.778 1.00 53.30 H new ATOM 0 HE3 TRP A 9 -5.987 1.684 -0.881 1.00 72.42 H new ATOM 0 HZ2 TRP A 9 -5.139 2.469 3.967 1.00 11.30 H new ATOM 0 HZ3 TRP A 9 -3.978 0.778 0.217 1.00 13.52 H new ATOM 0 HH2 TRP A 9 -3.570 1.158 2.612 1.00 52.13 H new ATOM 147 N MET A 10 -10.408 0.845 -0.172 1.00 55.03 N ATOM 148 CA MET A 10 -10.937 -0.194 0.709 1.00 33.45 C ATOM 149 C MET A 10 -10.691 -1.584 0.124 1.00 73.22 C ATOM 150 O MET A 10 -10.234 -2.489 0.823 1.00 13.22 O ATOM 151 CB MET A 10 -12.438 0.007 0.938 1.00 3.42 C ATOM 152 CG MET A 10 -13.072 -0.983 1.914 1.00 72.35 C ATOM 153 SD MET A 10 -12.685 -0.637 3.648 1.00 31.53 S ATOM 154 CE MET A 10 -10.988 -1.203 3.776 1.00 64.43 C ATOM 0 H MET A 10 -11.096 1.537 -0.467 1.00 55.03 H new ATOM 0 HA MET A 10 -10.416 -0.117 1.663 1.00 33.45 H new ATOM 0 HB2 MET A 10 -12.603 1.019 1.309 1.00 3.42 H new ATOM 0 HB3 MET A 10 -12.952 -0.069 -0.020 1.00 3.42 H new ATOM 0 HG2 MET A 10 -14.154 -0.969 1.782 1.00 72.35 H new ATOM 0 HG3 MET A 10 -12.734 -1.990 1.669 1.00 72.35 H new ATOM 0 HE1 MET A 10 -10.841 -1.697 4.736 1.00 64.43 H new ATOM 0 HE2 MET A 10 -10.777 -1.906 2.970 1.00 64.43 H new ATOM 0 HE3 MET A 10 -10.313 -0.350 3.699 1.00 64.43 H new ATOM 164 N LYS A 11 -10.969 -1.735 -1.166 1.00 22.12 N ATOM 165 CA LYS A 11 -10.841 -3.021 -1.830 1.00 22.50 C ATOM 166 C LYS A 11 -9.375 -3.436 -1.930 1.00 20.22 C ATOM 167 O LYS A 11 -9.023 -4.586 -1.658 1.00 73.34 O ATOM 168 CB LYS A 11 -11.465 -2.955 -3.229 1.00 54.54 C ATOM 169 CG LYS A 11 -11.726 -4.314 -3.861 1.00 73.03 C ATOM 170 CD LYS A 11 -10.958 -4.496 -5.165 1.00 73.31 C ATOM 171 CE LYS A 11 -9.473 -4.703 -4.914 1.00 14.11 C ATOM 172 NZ LYS A 11 -8.719 -4.979 -6.166 1.00 54.11 N ATOM 0 H LYS A 11 -11.285 -0.978 -1.772 1.00 22.12 H new ATOM 0 HA LYS A 11 -11.370 -3.768 -1.238 1.00 22.50 H new ATOM 0 HB2 LYS A 11 -12.406 -2.408 -3.169 1.00 54.54 H new ATOM 0 HB3 LYS A 11 -10.805 -2.384 -3.882 1.00 54.54 H new ATOM 0 HG2 LYS A 11 -11.442 -5.100 -3.161 1.00 73.03 H new ATOM 0 HG3 LYS A 11 -12.793 -4.426 -4.051 1.00 73.03 H new ATOM 0 HD2 LYS A 11 -11.359 -5.352 -5.708 1.00 73.31 H new ATOM 0 HD3 LYS A 11 -11.102 -3.621 -5.798 1.00 73.31 H new ATOM 0 HE2 LYS A 11 -9.061 -3.815 -4.433 1.00 14.11 H new ATOM 0 HE3 LYS A 11 -9.337 -5.533 -4.221 1.00 14.11 H new ATOM 0 HZ1 LYS A 11 -8.089 -5.793 -6.020 1.00 54.11 H new ATOM 0 HZ2 LYS A 11 -9.387 -5.192 -6.934 1.00 54.11 H new ATOM 0 HZ3 LYS A 11 -8.153 -4.145 -6.421 1.00 54.11 H new ATOM 186 N ASN A 12 -8.522 -2.497 -2.326 1.00 3.11 N ATOM 187 CA ASN A 12 -7.103 -2.778 -2.507 1.00 2.31 C ATOM 188 C ASN A 12 -6.412 -3.025 -1.175 1.00 62.13 C ATOM 189 O ASN A 12 -5.516 -3.864 -1.085 1.00 73.13 O ATOM 190 CB ASN A 12 -6.406 -1.634 -3.247 1.00 20.14 C ATOM 191 CG ASN A 12 -6.814 -1.542 -4.708 1.00 55.52 C ATOM 192 OD1 ASN A 12 -7.205 -2.536 -5.323 1.00 24.11 O ATOM 193 ND2 ASN A 12 -6.705 -0.354 -5.281 1.00 61.44 N ATOM 0 H ASN A 12 -8.790 -1.534 -2.528 1.00 3.11 H new ATOM 0 HA ASN A 12 -7.029 -3.684 -3.109 1.00 2.31 H new ATOM 0 HB2 ASN A 12 -6.637 -0.692 -2.750 1.00 20.14 H new ATOM 0 HB3 ASN A 12 -5.326 -1.771 -3.184 1.00 20.14 H new ATOM 0 HD21 ASN A 12 -6.949 -0.238 -6.265 1.00 61.44 H new ATOM 0 HD22 ASN A 12 -6.378 0.446 -4.739 1.00 61.44 H new ATOM 200 N TYR A 13 -6.832 -2.305 -0.140 1.00 63.13 N ATOM 201 CA TYR A 13 -6.229 -2.452 1.178 1.00 73.10 C ATOM 202 C TYR A 13 -6.364 -3.878 1.685 1.00 22.30 C ATOM 203 O TYR A 13 -5.378 -4.488 2.083 1.00 73.51 O ATOM 204 CB TYR A 13 -6.854 -1.482 2.186 1.00 75.53 C ATOM 205 CG TYR A 13 -6.362 -1.694 3.602 1.00 4.35 C ATOM 206 CD1 TYR A 13 -5.018 -1.552 3.920 1.00 52.42 C ATOM 207 CD2 TYR A 13 -7.242 -2.044 4.616 1.00 24.21 C ATOM 208 CE1 TYR A 13 -4.564 -1.760 5.209 1.00 50.10 C ATOM 209 CE2 TYR A 13 -6.797 -2.251 5.907 1.00 32.22 C ATOM 210 CZ TYR A 13 -5.457 -2.107 6.199 1.00 42.11 C ATOM 211 OH TYR A 13 -5.009 -2.315 7.485 1.00 42.40 O ATOM 0 H TYR A 13 -7.584 -1.617 -0.188 1.00 63.13 H new ATOM 0 HA TYR A 13 -5.170 -2.214 1.077 1.00 73.10 H new ATOM 0 HB2 TYR A 13 -6.633 -0.459 1.881 1.00 75.53 H new ATOM 0 HB3 TYR A 13 -7.938 -1.594 2.164 1.00 75.53 H new ATOM 0 HD1 TYR A 13 -4.316 -1.275 3.148 1.00 52.42 H new ATOM 0 HD2 TYR A 13 -8.293 -2.156 4.392 1.00 24.21 H new ATOM 0 HE1 TYR A 13 -3.514 -1.651 5.439 1.00 50.10 H new ATOM 0 HE2 TYR A 13 -7.495 -2.524 6.684 1.00 32.22 H new ATOM 0 HH TYR A 13 -5.766 -2.552 8.061 1.00 42.40 H new ATOM 221 N GLU A 14 -7.576 -4.417 1.651 1.00 73.22 N ATOM 222 CA GLU A 14 -7.812 -5.768 2.143 1.00 35.02 C ATOM 223 C GLU A 14 -7.153 -6.808 1.238 1.00 54.21 C ATOM 224 O GLU A 14 -6.817 -7.909 1.681 1.00 25.41 O ATOM 225 CB GLU A 14 -9.311 -6.037 2.278 1.00 1.24 C ATOM 226 CG GLU A 14 -10.102 -5.820 0.999 1.00 62.41 C ATOM 227 CD GLU A 14 -11.582 -6.062 1.195 1.00 54.00 C ATOM 228 OE1 GLU A 14 -12.294 -5.129 1.618 1.00 72.41 O ATOM 229 OE2 GLU A 14 -12.043 -7.193 0.937 1.00 51.51 O ATOM 0 H GLU A 14 -8.405 -3.944 1.291 1.00 73.22 H new ATOM 0 HA GLU A 14 -7.358 -5.851 3.130 1.00 35.02 H new ATOM 0 HB2 GLU A 14 -9.455 -7.065 2.611 1.00 1.24 H new ATOM 0 HB3 GLU A 14 -9.716 -5.390 3.056 1.00 1.24 H new ATOM 0 HG2 GLU A 14 -9.946 -4.801 0.646 1.00 62.41 H new ATOM 0 HG3 GLU A 14 -9.726 -6.487 0.224 1.00 62.41 H new ATOM 236 N GLU A 15 -6.954 -6.446 -0.022 1.00 24.43 N ATOM 237 CA GLU A 15 -6.287 -7.324 -0.975 1.00 24.12 C ATOM 238 C GLU A 15 -4.796 -7.404 -0.660 1.00 5.45 C ATOM 239 O GLU A 15 -4.195 -8.478 -0.686 1.00 24.25 O ATOM 240 CB GLU A 15 -6.495 -6.808 -2.403 1.00 20.02 C ATOM 241 CG GLU A 15 -5.954 -7.737 -3.480 1.00 62.22 C ATOM 242 CD GLU A 15 -6.129 -7.176 -4.874 1.00 35.32 C ATOM 243 OE1 GLU A 15 -7.275 -7.126 -5.360 1.00 41.01 O ATOM 244 OE2 GLU A 15 -5.119 -6.791 -5.494 1.00 50.32 O ATOM 0 H GLU A 15 -7.245 -5.548 -0.409 1.00 24.43 H new ATOM 0 HA GLU A 15 -6.719 -8.322 -0.895 1.00 24.12 H new ATOM 0 HB2 GLU A 15 -7.561 -6.654 -2.572 1.00 20.02 H new ATOM 0 HB3 GLU A 15 -6.013 -5.835 -2.501 1.00 20.02 H new ATOM 0 HG2 GLU A 15 -4.895 -7.922 -3.297 1.00 62.22 H new ATOM 0 HG3 GLU A 15 -6.462 -8.699 -3.413 1.00 62.22 H new ATOM 251 N LEU A 16 -4.218 -6.261 -0.319 1.00 53.13 N ATOM 252 CA LEU A 16 -2.794 -6.172 -0.037 1.00 52.44 C ATOM 253 C LEU A 16 -2.541 -6.667 1.377 1.00 40.25 C ATOM 254 O LEU A 16 -1.497 -7.242 1.681 1.00 53.14 O ATOM 255 CB LEU A 16 -2.324 -4.723 -0.214 1.00 4.10 C ATOM 256 CG LEU A 16 -0.807 -4.518 -0.304 1.00 21.11 C ATOM 257 CD1 LEU A 16 -0.489 -3.313 -1.175 1.00 65.45 C ATOM 258 CD2 LEU A 16 -0.203 -4.329 1.079 1.00 50.31 C ATOM 0 H LEU A 16 -4.719 -5.377 -0.231 1.00 53.13 H new ATOM 0 HA LEU A 16 -2.229 -6.795 -0.731 1.00 52.44 H new ATOM 0 HB2 LEU A 16 -2.780 -4.321 -1.119 1.00 4.10 H new ATOM 0 HB3 LEU A 16 -2.702 -4.134 0.622 1.00 4.10 H new ATOM 0 HG LEU A 16 -0.371 -5.410 -0.754 1.00 21.11 H new ATOM 0 HD11 LEU A 16 0.591 -3.179 -1.230 1.00 65.45 H new ATOM 0 HD12 LEU A 16 -0.887 -3.473 -2.177 1.00 65.45 H new ATOM 0 HD13 LEU A 16 -0.944 -2.422 -0.743 1.00 65.45 H new ATOM 0 HD21 LEU A 16 0.874 -4.185 0.989 1.00 50.31 H new ATOM 0 HD22 LEU A 16 -0.647 -3.454 1.554 1.00 50.31 H new ATOM 0 HD23 LEU A 16 -0.402 -5.212 1.687 1.00 50.31 H new ATOM 270 N LYS A 17 -3.531 -6.443 2.223 1.00 74.43 N ATOM 271 CA LYS A 17 -3.539 -6.943 3.586 1.00 5.03 C ATOM 272 C LYS A 17 -3.359 -8.457 3.597 1.00 72.41 C ATOM 273 O LYS A 17 -2.506 -8.994 4.306 1.00 24.20 O ATOM 274 CB LYS A 17 -4.871 -6.563 4.231 1.00 41.35 C ATOM 275 CG LYS A 17 -5.028 -7.001 5.668 1.00 22.11 C ATOM 276 CD LYS A 17 -6.413 -6.651 6.191 1.00 74.20 C ATOM 277 CE LYS A 17 -6.585 -7.024 7.655 1.00 13.11 C ATOM 278 NZ LYS A 17 -7.984 -6.816 8.115 1.00 15.14 N ATOM 0 H LYS A 17 -4.361 -5.903 1.980 1.00 74.43 H new ATOM 0 HA LYS A 17 -2.715 -6.503 4.147 1.00 5.03 H new ATOM 0 HB2 LYS A 17 -4.987 -5.480 4.181 1.00 41.35 H new ATOM 0 HB3 LYS A 17 -5.680 -6.997 3.643 1.00 41.35 H new ATOM 0 HG2 LYS A 17 -4.866 -8.076 5.745 1.00 22.11 H new ATOM 0 HG3 LYS A 17 -4.269 -6.520 6.285 1.00 22.11 H new ATOM 0 HD2 LYS A 17 -6.587 -5.582 6.067 1.00 74.20 H new ATOM 0 HD3 LYS A 17 -7.166 -7.167 5.595 1.00 74.20 H new ATOM 0 HE2 LYS A 17 -6.306 -8.068 7.800 1.00 13.11 H new ATOM 0 HE3 LYS A 17 -5.909 -6.425 8.265 1.00 13.11 H new ATOM 0 HZ1 LYS A 17 -8.063 -7.081 9.118 1.00 15.14 H new ATOM 0 HZ2 LYS A 17 -8.242 -5.815 8.000 1.00 15.14 H new ATOM 0 HZ3 LYS A 17 -8.627 -7.406 7.549 1.00 15.14 H new ATOM 292 N SER A 18 -4.158 -9.130 2.786 1.00 53.14 N ATOM 293 CA SER A 18 -4.110 -10.580 2.692 1.00 3.52 C ATOM 294 C SER A 18 -2.851 -11.035 1.950 1.00 21.20 C ATOM 295 O SER A 18 -2.302 -12.101 2.231 1.00 71.34 O ATOM 296 CB SER A 18 -5.360 -11.089 1.975 1.00 14.43 C ATOM 297 OG SER A 18 -6.539 -10.563 2.569 1.00 72.22 O ATOM 0 H SER A 18 -4.852 -8.692 2.180 1.00 53.14 H new ATOM 0 HA SER A 18 -4.078 -10.996 3.699 1.00 3.52 H new ATOM 0 HB2 SER A 18 -5.321 -10.805 0.923 1.00 14.43 H new ATOM 0 HB3 SER A 18 -5.386 -12.178 2.011 1.00 14.43 H new ATOM 0 HG SER A 18 -6.665 -9.635 2.280 1.00 72.22 H new ATOM 303 N PHE A 19 -2.391 -10.210 1.014 1.00 62.13 N ATOM 304 CA PHE A 19 -1.217 -10.538 0.214 1.00 64.22 C ATOM 305 C PHE A 19 0.047 -10.467 1.070 1.00 2.11 C ATOM 306 O PHE A 19 0.887 -11.370 1.038 1.00 64.20 O ATOM 307 CB PHE A 19 -1.102 -9.587 -0.980 1.00 43.33 C ATOM 308 CG PHE A 19 -0.176 -10.077 -2.055 1.00 43.33 C ATOM 309 CD1 PHE A 19 -0.655 -10.869 -3.087 1.00 3.24 C ATOM 310 CD2 PHE A 19 1.169 -9.747 -2.038 1.00 41.31 C ATOM 311 CE1 PHE A 19 0.189 -11.319 -4.082 1.00 53.32 C ATOM 312 CE2 PHE A 19 2.017 -10.196 -3.030 1.00 71.11 C ATOM 313 CZ PHE A 19 1.527 -10.983 -4.054 1.00 25.11 C ATOM 0 H PHE A 19 -2.814 -9.309 0.791 1.00 62.13 H new ATOM 0 HA PHE A 19 -1.328 -11.556 -0.161 1.00 64.22 H new ATOM 0 HB2 PHE A 19 -2.093 -9.434 -1.408 1.00 43.33 H new ATOM 0 HB3 PHE A 19 -0.754 -8.616 -0.628 1.00 43.33 H new ATOM 0 HD1 PHE A 19 -1.701 -11.137 -3.113 1.00 3.24 H new ATOM 0 HD2 PHE A 19 1.558 -9.132 -1.240 1.00 41.31 H new ATOM 0 HE1 PHE A 19 -0.197 -11.933 -4.882 1.00 53.32 H new ATOM 0 HE2 PHE A 19 3.064 -9.932 -3.006 1.00 71.11 H new ATOM 0 HZ PHE A 19 2.190 -11.335 -4.831 1.00 25.11 H new ATOM 323 N VAL A 20 0.180 -9.392 1.836 1.00 21.14 N ATOM 324 CA VAL A 20 1.316 -9.233 2.733 1.00 24.54 C ATOM 325 C VAL A 20 1.312 -10.280 3.836 1.00 34.23 C ATOM 326 O VAL A 20 2.366 -10.745 4.247 1.00 50.41 O ATOM 327 CB VAL A 20 1.388 -7.814 3.332 1.00 4.14 C ATOM 328 CG1 VAL A 20 2.305 -7.770 4.543 1.00 2.31 C ATOM 329 CG2 VAL A 20 1.901 -6.857 2.281 1.00 65.11 C ATOM 0 H VAL A 20 -0.484 -8.618 1.854 1.00 21.14 H new ATOM 0 HA VAL A 20 2.210 -9.382 2.128 1.00 24.54 H new ATOM 0 HB VAL A 20 0.387 -7.526 3.653 1.00 4.14 H new ATOM 0 HG11 VAL A 20 2.333 -6.756 4.941 1.00 2.31 H new ATOM 0 HG12 VAL A 20 1.930 -8.450 5.308 1.00 2.31 H new ATOM 0 HG13 VAL A 20 3.310 -8.073 4.250 1.00 2.31 H new ATOM 0 HG21 VAL A 20 1.954 -5.852 2.699 1.00 65.11 H new ATOM 0 HG22 VAL A 20 2.895 -7.169 1.959 1.00 65.11 H new ATOM 0 HG23 VAL A 20 1.225 -6.859 1.426 1.00 65.11 H new ATOM 339 N ARG A 21 0.135 -10.673 4.294 1.00 44.04 N ATOM 340 CA ARG A 21 0.033 -11.738 5.286 1.00 22.40 C ATOM 341 C ARG A 21 0.675 -13.025 4.743 1.00 45.34 C ATOM 342 O ARG A 21 1.087 -13.903 5.501 1.00 53.44 O ATOM 343 CB ARG A 21 -1.443 -11.961 5.663 1.00 72.11 C ATOM 344 CG ARG A 21 -1.657 -12.912 6.834 1.00 61.43 C ATOM 345 CD ARG A 21 -1.737 -14.363 6.381 1.00 13.31 C ATOM 346 NE ARG A 21 -1.542 -15.292 7.489 1.00 20.21 N ATOM 347 CZ ARG A 21 -1.397 -16.606 7.342 1.00 32.32 C ATOM 348 NH1 ARG A 21 -1.481 -17.161 6.137 1.00 4.43 N ATOM 349 NH2 ARG A 21 -1.169 -17.363 8.405 1.00 14.22 N ATOM 0 H ARG A 21 -0.758 -10.277 4.000 1.00 44.04 H new ATOM 0 HA ARG A 21 0.572 -11.449 6.188 1.00 22.40 H new ATOM 0 HB2 ARG A 21 -1.893 -10.998 5.906 1.00 72.11 H new ATOM 0 HB3 ARG A 21 -1.973 -12.350 4.793 1.00 72.11 H new ATOM 0 HG2 ARG A 21 -0.840 -12.799 7.547 1.00 61.43 H new ATOM 0 HG3 ARG A 21 -2.575 -12.644 7.356 1.00 61.43 H new ATOM 0 HD2 ARG A 21 -2.708 -14.546 5.921 1.00 13.31 H new ATOM 0 HD3 ARG A 21 -0.982 -14.547 5.617 1.00 13.31 H new ATOM 0 HE ARG A 21 -1.515 -14.910 8.435 1.00 20.21 H new ATOM 0 HH11 ARG A 21 -1.658 -16.579 5.318 1.00 4.43 H new ATOM 0 HH12 ARG A 21 -1.369 -18.169 6.031 1.00 4.43 H new ATOM 0 HH21 ARG A 21 -1.106 -16.938 9.330 1.00 14.22 H new ATOM 0 HH22 ARG A 21 -1.057 -18.371 8.299 1.00 14.22 H new ATOM 363 N LYS A 22 0.795 -13.104 3.424 1.00 52.33 N ATOM 364 CA LYS A 22 1.324 -14.289 2.769 1.00 25.23 C ATOM 365 C LYS A 22 2.794 -14.106 2.369 1.00 43.02 C ATOM 366 O LYS A 22 3.626 -14.977 2.632 1.00 51.13 O ATOM 367 CB LYS A 22 0.467 -14.610 1.541 1.00 4.20 C ATOM 368 CG LYS A 22 0.856 -15.889 0.820 1.00 0.11 C ATOM 369 CD LYS A 22 -0.129 -16.210 -0.294 1.00 34.25 C ATOM 370 CE LYS A 22 0.207 -17.522 -0.985 1.00 45.23 C ATOM 371 NZ LYS A 22 -0.838 -17.913 -1.967 1.00 61.32 N ATOM 0 H LYS A 22 0.530 -12.355 2.785 1.00 52.33 H new ATOM 0 HA LYS A 22 1.284 -15.121 3.472 1.00 25.23 H new ATOM 0 HB2 LYS A 22 -0.576 -14.685 1.850 1.00 4.20 H new ATOM 0 HB3 LYS A 22 0.533 -13.778 0.840 1.00 4.20 H new ATOM 0 HG2 LYS A 22 1.859 -15.786 0.405 1.00 0.11 H new ATOM 0 HG3 LYS A 22 0.889 -16.715 1.530 1.00 0.11 H new ATOM 0 HD2 LYS A 22 -1.137 -16.263 0.117 1.00 34.25 H new ATOM 0 HD3 LYS A 22 -0.125 -15.402 -1.026 1.00 34.25 H new ATOM 0 HE2 LYS A 22 1.167 -17.430 -1.493 1.00 45.23 H new ATOM 0 HE3 LYS A 22 0.316 -18.308 -0.238 1.00 45.23 H new ATOM 0 HZ1 LYS A 22 -0.573 -18.812 -2.417 1.00 61.32 H new ATOM 0 HZ2 LYS A 22 -1.749 -18.026 -1.478 1.00 61.32 H new ATOM 0 HZ3 LYS A 22 -0.925 -17.175 -2.694 1.00 61.32 H new ATOM 385 N TYR A 23 3.115 -12.978 1.736 1.00 42.34 N ATOM 386 CA TYR A 23 4.470 -12.750 1.221 1.00 42.13 C ATOM 387 C TYR A 23 5.228 -11.652 1.971 1.00 4.12 C ATOM 388 O TYR A 23 6.458 -11.675 2.014 1.00 71.02 O ATOM 389 CB TYR A 23 4.425 -12.371 -0.259 1.00 4.42 C ATOM 390 CG TYR A 23 4.077 -13.507 -1.193 1.00 61.51 C ATOM 391 CD1 TYR A 23 4.946 -14.579 -1.371 1.00 74.33 C ATOM 392 CD2 TYR A 23 2.893 -13.495 -1.920 1.00 51.12 C ATOM 393 CE1 TYR A 23 4.642 -15.608 -2.240 1.00 62.44 C ATOM 394 CE2 TYR A 23 2.585 -14.517 -2.796 1.00 43.04 C ATOM 395 CZ TYR A 23 3.463 -15.568 -2.955 1.00 34.43 C ATOM 396 OH TYR A 23 3.163 -16.580 -3.839 1.00 74.32 O ATOM 0 H TYR A 23 2.463 -12.212 1.567 1.00 42.34 H new ATOM 0 HA TYR A 23 5.001 -13.690 1.369 1.00 42.13 H new ATOM 0 HB2 TYR A 23 3.696 -11.572 -0.393 1.00 4.42 H new ATOM 0 HB3 TYR A 23 5.396 -11.967 -0.546 1.00 4.42 H new ATOM 0 HD1 TYR A 23 5.874 -14.607 -0.820 1.00 74.33 H new ATOM 0 HD2 TYR A 23 2.203 -12.673 -1.798 1.00 51.12 H new ATOM 0 HE1 TYR A 23 5.322 -16.438 -2.359 1.00 62.44 H new ATOM 0 HE2 TYR A 23 1.661 -14.493 -3.354 1.00 43.04 H new ATOM 0 HH TYR A 23 2.296 -16.400 -4.260 1.00 74.32 H new ATOM 406 N ARG A 24 4.497 -10.715 2.570 1.00 3.40 N ATOM 407 CA ARG A 24 5.083 -9.467 3.074 1.00 70.32 C ATOM 408 C ARG A 24 5.724 -8.696 1.929 1.00 4.15 C ATOM 409 O ARG A 24 6.895 -8.910 1.604 1.00 15.32 O ATOM 410 CB ARG A 24 6.125 -9.694 4.182 1.00 12.23 C ATOM 411 CG ARG A 24 5.543 -9.983 5.558 1.00 35.44 C ATOM 412 CD ARG A 24 4.892 -11.347 5.623 1.00 24.12 C ATOM 413 NE ARG A 24 5.099 -11.988 6.919 1.00 33.42 N ATOM 414 CZ ARG A 24 5.198 -13.305 7.095 1.00 4.50 C ATOM 415 NH1 ARG A 24 5.183 -14.121 6.049 1.00 31.12 N ATOM 416 NH2 ARG A 24 5.345 -13.803 8.317 1.00 42.24 N ATOM 0 H ARG A 24 3.491 -10.794 2.721 1.00 3.40 H new ATOM 0 HA ARG A 24 4.266 -8.893 3.512 1.00 70.32 H new ATOM 0 HB2 ARG A 24 6.767 -10.526 3.893 1.00 12.23 H new ATOM 0 HB3 ARG A 24 6.760 -8.811 4.250 1.00 12.23 H new ATOM 0 HG2 ARG A 24 6.334 -9.923 6.306 1.00 35.44 H new ATOM 0 HG3 ARG A 24 4.808 -9.218 5.809 1.00 35.44 H new ATOM 0 HD2 ARG A 24 3.823 -11.249 5.433 1.00 24.12 H new ATOM 0 HD3 ARG A 24 5.299 -11.981 4.835 1.00 24.12 H new ATOM 0 HE ARG A 24 5.172 -11.389 7.742 1.00 33.42 H new ATOM 0 HH11 ARG A 24 5.096 -13.741 5.107 1.00 31.12 H new ATOM 0 HH12 ARG A 24 5.259 -15.129 6.187 1.00 31.12 H new ATOM 0 HH21 ARG A 24 5.382 -13.177 9.122 1.00 42.24 H new ATOM 0 HH22 ARG A 24 5.421 -14.811 8.451 1.00 42.24 H new ATOM 430 N ARG A 25 4.940 -7.803 1.321 1.00 42.23 N ATOM 431 CA ARG A 25 5.372 -7.034 0.163 1.00 64.13 C ATOM 432 C ARG A 25 5.565 -7.926 -1.063 1.00 65.44 C ATOM 433 O ARG A 25 5.676 -9.148 -0.964 1.00 52.24 O ATOM 434 CB ARG A 25 6.651 -6.274 0.505 1.00 55.12 C ATOM 435 CG ARG A 25 7.227 -5.441 -0.617 1.00 62.21 C ATOM 436 CD ARG A 25 8.439 -4.694 -0.125 1.00 0.11 C ATOM 437 NE ARG A 25 9.203 -4.088 -1.212 1.00 35.52 N ATOM 438 CZ ARG A 25 9.818 -2.912 -1.127 1.00 12.02 C ATOM 439 NH1 ARG A 25 9.733 -2.187 -0.019 1.00 15.55 N ATOM 440 NH2 ARG A 25 10.522 -2.467 -2.156 1.00 51.22 N ATOM 0 H ARG A 25 3.988 -7.596 1.622 1.00 42.23 H new ATOM 0 HA ARG A 25 4.592 -6.316 -0.091 1.00 64.13 H new ATOM 0 HB2 ARG A 25 6.450 -5.621 1.354 1.00 55.12 H new ATOM 0 HB3 ARG A 25 7.406 -6.992 0.827 1.00 55.12 H new ATOM 0 HG2 ARG A 25 7.499 -6.082 -1.456 1.00 62.21 H new ATOM 0 HG3 ARG A 25 6.478 -4.738 -0.982 1.00 62.21 H new ATOM 0 HD2 ARG A 25 8.124 -3.916 0.571 1.00 0.11 H new ATOM 0 HD3 ARG A 25 9.082 -5.377 0.430 1.00 0.11 H new ATOM 0 HE ARG A 25 9.269 -4.599 -2.092 1.00 35.52 H new ATOM 0 HH11 ARG A 25 9.193 -2.531 0.775 1.00 15.55 H new ATOM 0 HH12 ARG A 25 10.208 -1.286 0.039 1.00 15.55 H new ATOM 0 HH21 ARG A 25 10.590 -3.025 -3.007 1.00 51.22 H new ATOM 0 HH22 ARG A 25 10.996 -1.566 -2.098 1.00 51.22 H new ATOM 454 N PHE A 26 5.582 -7.296 -2.219 1.00 34.33 N ATOM 455 CA PHE A 26 5.747 -7.993 -3.482 1.00 0.45 C ATOM 456 C PHE A 26 6.843 -7.334 -4.318 1.00 51.23 C ATOM 457 O PHE A 26 6.587 -6.425 -5.104 1.00 40.32 O ATOM 458 CB PHE A 26 4.419 -8.080 -4.253 1.00 42.55 C ATOM 459 CG PHE A 26 3.589 -6.820 -4.252 1.00 3.15 C ATOM 460 CD1 PHE A 26 2.767 -6.516 -3.177 1.00 21.24 C ATOM 461 CD2 PHE A 26 3.619 -5.951 -5.330 1.00 51.32 C ATOM 462 CE1 PHE A 26 1.999 -5.369 -3.175 1.00 41.44 C ATOM 463 CE2 PHE A 26 2.852 -4.803 -5.334 1.00 41.30 C ATOM 464 CZ PHE A 26 2.041 -4.511 -4.256 1.00 62.41 C ATOM 0 H PHE A 26 5.482 -6.285 -2.312 1.00 34.33 H new ATOM 0 HA PHE A 26 6.058 -9.016 -3.268 1.00 0.45 H new ATOM 0 HB2 PHE A 26 4.635 -8.352 -5.286 1.00 42.55 H new ATOM 0 HB3 PHE A 26 3.823 -8.888 -3.828 1.00 42.55 H new ATOM 0 HD1 PHE A 26 2.727 -7.185 -2.330 1.00 21.24 H new ATOM 0 HD2 PHE A 26 4.250 -6.174 -6.178 1.00 51.32 H new ATOM 0 HE1 PHE A 26 1.366 -5.143 -2.329 1.00 41.44 H new ATOM 0 HE2 PHE A 26 2.887 -4.133 -6.181 1.00 41.30 H new ATOM 0 HZ PHE A 26 1.441 -3.613 -4.258 1.00 62.41 H new ATOM 557 N ASN A 33 -3.303 -6.028 -10.252 1.00 3.22 N ATOM 558 CA ASN A 33 -3.967 -4.943 -9.527 1.00 65.24 C ATOM 559 C ASN A 33 -3.019 -4.281 -8.532 1.00 32.45 C ATOM 560 O ASN A 33 -2.796 -3.070 -8.588 1.00 55.31 O ATOM 561 CB ASN A 33 -5.225 -5.455 -8.810 1.00 31.24 C ATOM 562 CG ASN A 33 -5.917 -4.370 -8.000 1.00 5.21 C ATOM 563 OD1 ASN A 33 -6.704 -3.586 -8.532 1.00 31.12 O ATOM 564 ND2 ASN A 33 -5.673 -4.348 -6.698 1.00 4.23 N ATOM 0 HA ASN A 33 -4.267 -4.192 -10.258 1.00 65.24 H new ATOM 0 HB2 ASN A 33 -5.922 -5.854 -9.547 1.00 31.24 H new ATOM 0 HB3 ASN A 33 -4.953 -6.279 -8.150 1.00 31.24 H new ATOM 0 HD21 ASN A 33 -6.143 -3.666 -6.102 1.00 4.23 H new ATOM 0 HD22 ASN A 33 -5.015 -5.013 -6.291 1.00 4.23 H new ATOM 571 N LEU A 34 -2.442 -5.078 -7.639 1.00 60.50 N ATOM 572 CA LEU A 34 -1.487 -4.555 -6.667 1.00 5.22 C ATOM 573 C LEU A 34 -0.227 -4.087 -7.372 1.00 73.53 C ATOM 574 O LEU A 34 0.396 -3.107 -6.966 1.00 22.21 O ATOM 575 CB LEU A 34 -1.134 -5.610 -5.622 1.00 53.02 C ATOM 576 CG LEU A 34 -2.264 -5.987 -4.663 1.00 34.32 C ATOM 577 CD1 LEU A 34 -1.802 -7.056 -3.691 1.00 1.14 C ATOM 578 CD2 LEU A 34 -2.759 -4.764 -3.908 1.00 11.22 C ATOM 0 H LEU A 34 -2.616 -6.080 -7.567 1.00 60.50 H new ATOM 0 HA LEU A 34 -1.951 -3.710 -6.159 1.00 5.22 H new ATOM 0 HB2 LEU A 34 -0.802 -6.511 -6.138 1.00 53.02 H new ATOM 0 HB3 LEU A 34 -0.289 -5.248 -5.036 1.00 53.02 H new ATOM 0 HG LEU A 34 -3.091 -6.386 -5.251 1.00 34.32 H new ATOM 0 HD11 LEU A 34 -2.619 -7.312 -3.016 1.00 1.14 H new ATOM 0 HD12 LEU A 34 -1.497 -7.944 -4.245 1.00 1.14 H new ATOM 0 HD13 LEU A 34 -0.958 -6.681 -3.113 1.00 1.14 H new ATOM 0 HD21 LEU A 34 -3.563 -5.055 -3.231 1.00 11.22 H new ATOM 0 HD22 LEU A 34 -1.938 -4.334 -3.333 1.00 11.22 H new ATOM 0 HD23 LEU A 34 -3.131 -4.025 -4.617 1.00 11.22 H new ATOM 590 N GLY A 35 0.131 -4.787 -8.439 1.00 14.52 N ATOM 591 CA GLY A 35 1.294 -4.416 -9.215 1.00 53.05 C ATOM 592 C GLY A 35 1.185 -3.017 -9.772 1.00 13.15 C ATOM 593 O GLY A 35 2.140 -2.239 -9.726 1.00 23.41 O ATOM 0 H GLY A 35 -0.367 -5.609 -8.781 1.00 14.52 H new ATOM 0 HA2 GLY A 35 2.184 -4.488 -8.590 1.00 53.05 H new ATOM 0 HA3 GLY A 35 1.422 -5.123 -10.035 1.00 53.05 H new ATOM 597 N GLY A 36 0.010 -2.691 -10.283 1.00 4.01 N ATOM 598 CA GLY A 36 -0.223 -1.368 -10.824 1.00 14.33 C ATOM 599 C GLY A 36 -0.319 -0.332 -9.727 1.00 54.15 C ATOM 600 O GLY A 36 0.198 0.779 -9.859 1.00 63.12 O ATOM 0 H GLY A 36 -0.791 -3.321 -10.333 1.00 4.01 H new ATOM 0 HA2 GLY A 36 0.586 -1.104 -11.506 1.00 14.33 H new ATOM 0 HA3 GLY A 36 -1.144 -1.369 -11.407 1.00 14.33 H new ATOM 604 N TRP A 37 -0.965 -0.715 -8.630 1.00 33.43 N ATOM 605 CA TRP A 37 -1.115 0.155 -7.472 1.00 63.43 C ATOM 606 C TRP A 37 0.254 0.543 -6.915 1.00 4.21 C ATOM 607 O TRP A 37 0.489 1.699 -6.563 1.00 73.53 O ATOM 608 CB TRP A 37 -1.938 -0.548 -6.393 1.00 31.32 C ATOM 609 CG TRP A 37 -2.518 0.403 -5.403 1.00 30.35 C ATOM 610 CD1 TRP A 37 -3.516 1.299 -5.635 1.00 34.21 C ATOM 611 CD2 TRP A 37 -2.143 0.561 -4.031 1.00 41.04 C ATOM 612 NE1 TRP A 37 -3.780 2.014 -4.499 1.00 23.23 N ATOM 613 CE2 TRP A 37 -2.954 1.579 -3.496 1.00 44.11 C ATOM 614 CE3 TRP A 37 -1.200 -0.055 -3.205 1.00 41.21 C ATOM 615 CZ2 TRP A 37 -2.851 1.992 -2.171 1.00 4.23 C ATOM 616 CZ3 TRP A 37 -1.100 0.356 -1.891 1.00 64.33 C ATOM 617 CH2 TRP A 37 -1.919 1.370 -1.385 1.00 32.04 C ATOM 0 H TRP A 37 -1.397 -1.633 -8.520 1.00 33.43 H new ATOM 0 HA TRP A 37 -1.634 1.062 -7.783 1.00 63.43 H new ATOM 0 HB2 TRP A 37 -2.743 -1.111 -6.865 1.00 31.32 H new ATOM 0 HB3 TRP A 37 -1.307 -1.269 -5.872 1.00 31.32 H new ATOM 0 HD1 TRP A 37 -4.025 1.427 -6.579 1.00 34.21 H new ATOM 0 HE1 TRP A 37 -4.479 2.752 -4.413 1.00 23.23 H new ATOM 0 HE3 TRP A 37 -0.561 -0.838 -3.587 1.00 41.21 H new ATOM 0 HZ2 TRP A 37 -3.483 2.774 -1.778 1.00 4.23 H new ATOM 0 HZ3 TRP A 37 -0.376 -0.114 -1.242 1.00 64.33 H new ATOM 0 HH2 TRP A 37 -1.814 1.669 -0.352 1.00 32.04 H new ATOM 628 N CYS A 38 1.153 -0.436 -6.847 1.00 53.12 N ATOM 629 CA CYS A 38 2.511 -0.211 -6.365 1.00 23.15 C ATOM 630 C CYS A 38 3.282 0.701 -7.316 1.00 72.52 C ATOM 631 O CYS A 38 4.047 1.564 -6.880 1.00 42.01 O ATOM 632 CB CYS A 38 3.243 -1.547 -6.210 1.00 53.45 C ATOM 633 SG CYS A 38 4.916 -1.410 -5.536 1.00 65.12 S ATOM 0 H CYS A 38 0.962 -1.399 -7.122 1.00 53.12 H new ATOM 0 HA CYS A 38 2.452 0.279 -5.393 1.00 23.15 H new ATOM 0 HB2 CYS A 38 2.655 -2.196 -5.561 1.00 53.45 H new ATOM 0 HB3 CYS A 38 3.296 -2.033 -7.184 1.00 53.45 H new ATOM 0 HG CYS A 38 5.445 -2.594 -5.444 1.00 65.12 H new ATOM 639 N HIS A 39 3.069 0.515 -8.616 1.00 54.21 N ATOM 640 CA HIS A 39 3.734 1.337 -9.625 1.00 25.41 C ATOM 641 C HIS A 39 3.390 2.808 -9.431 1.00 71.12 C ATOM 642 O HIS A 39 4.273 3.663 -9.418 1.00 44.41 O ATOM 643 CB HIS A 39 3.356 0.887 -11.039 1.00 63.33 C ATOM 644 CG HIS A 39 4.267 -0.163 -11.600 1.00 73.14 C ATOM 645 ND1 HIS A 39 4.223 -1.486 -11.223 1.00 53.33 N ATOM 646 CD2 HIS A 39 5.252 -0.072 -12.522 1.00 3.35 C ATOM 647 CE1 HIS A 39 5.141 -2.162 -11.886 1.00 3.12 C ATOM 648 NE2 HIS A 39 5.781 -1.328 -12.684 1.00 51.45 N ATOM 0 H HIS A 39 2.443 -0.195 -8.996 1.00 54.21 H new ATOM 0 HA HIS A 39 4.810 1.210 -9.502 1.00 25.41 H new ATOM 0 HB2 HIS A 39 2.336 0.503 -11.028 1.00 63.33 H new ATOM 0 HB3 HIS A 39 3.363 1.753 -11.701 1.00 63.33 H new ATOM 0 HD1 HIS A 39 3.580 -1.882 -10.537 1.00 53.33 H new ATOM 0 HD2 HIS A 39 5.565 0.825 -13.036 1.00 3.35 H new ATOM 0 HE1 HIS A 39 5.336 -3.220 -11.792 1.00 3.12 H new ATOM 657 N THR A 40 2.104 3.092 -9.263 1.00 31.35 N ATOM 658 CA THR A 40 1.647 4.447 -8.992 1.00 72.12 C ATOM 659 C THR A 40 2.123 4.909 -7.615 1.00 34.20 C ATOM 660 O THR A 40 2.473 6.075 -7.418 1.00 23.53 O ATOM 661 CB THR A 40 0.107 4.526 -9.051 1.00 60.20 C ATOM 662 OG1 THR A 40 -0.369 3.849 -10.222 1.00 14.13 O ATOM 663 CG2 THR A 40 -0.369 5.975 -9.071 1.00 52.50 C ATOM 0 H THR A 40 1.358 2.398 -9.310 1.00 31.35 H new ATOM 0 HA THR A 40 2.068 5.100 -9.757 1.00 72.12 H new ATOM 0 HB THR A 40 -0.292 4.045 -8.158 1.00 60.20 H new ATOM 0 HG1 THR A 40 -1.347 3.900 -10.255 1.00 14.13 H new ATOM 0 HG21 THR A 40 -1.458 6.000 -9.113 1.00 52.50 H new ATOM 0 HG22 THR A 40 -0.029 6.482 -8.168 1.00 52.50 H new ATOM 0 HG23 THR A 40 0.039 6.480 -9.946 1.00 52.50 H new ATOM 671 N GLN A 41 2.169 3.968 -6.679 1.00 33.32 N ATOM 672 CA GLN A 41 2.497 4.265 -5.292 1.00 74.31 C ATOM 673 C GLN A 41 3.929 4.765 -5.147 1.00 51.41 C ATOM 674 O GLN A 41 4.238 5.523 -4.225 1.00 24.22 O ATOM 675 CB GLN A 41 2.297 3.021 -4.436 1.00 14.44 C ATOM 676 CG GLN A 41 1.781 3.322 -3.046 1.00 1.25 C ATOM 677 CD GLN A 41 0.404 3.961 -3.056 1.00 72.44 C ATOM 678 OE1 GLN A 41 0.059 4.723 -2.155 1.00 62.32 O ATOM 679 NE2 GLN A 41 -0.393 3.655 -4.068 1.00 62.22 N ATOM 0 H GLN A 41 1.981 2.982 -6.860 1.00 33.32 H new ATOM 0 HA GLN A 41 1.830 5.058 -4.954 1.00 74.31 H new ATOM 0 HB2 GLN A 41 1.597 2.353 -4.938 1.00 14.44 H new ATOM 0 HB3 GLN A 41 3.245 2.488 -4.356 1.00 14.44 H new ATOM 0 HG2 GLN A 41 1.744 2.398 -2.469 1.00 1.25 H new ATOM 0 HG3 GLN A 41 2.481 3.986 -2.539 1.00 1.25 H new ATOM 0 HE21 GLN A 41 -0.070 3.018 -4.797 1.00 62.22 H new ATOM 0 HE22 GLN A 41 -1.330 4.056 -4.119 1.00 62.22 H new ATOM 688 N ARG A 42 4.799 4.332 -6.055 1.00 61.23 N ATOM 689 CA ARG A 42 6.187 4.778 -6.063 1.00 74.11 C ATOM 690 C ARG A 42 6.270 6.298 -6.107 1.00 24.11 C ATOM 691 O ARG A 42 7.005 6.911 -5.332 1.00 75.31 O ATOM 692 CB ARG A 42 6.939 4.188 -7.261 1.00 53.23 C ATOM 693 CG ARG A 42 7.275 2.715 -7.115 1.00 64.20 C ATOM 694 CD ARG A 42 8.108 2.470 -5.871 1.00 73.15 C ATOM 695 NE ARG A 42 8.840 1.209 -5.936 1.00 25.44 N ATOM 696 CZ ARG A 42 9.576 0.725 -4.940 1.00 33.32 C ATOM 697 NH1 ARG A 42 9.606 1.349 -3.770 1.00 4.33 N ATOM 698 NH2 ARG A 42 10.272 -0.392 -5.100 1.00 63.13 N ATOM 0 H ARG A 42 4.566 3.671 -6.796 1.00 61.23 H new ATOM 0 HA ARG A 42 6.652 4.427 -5.142 1.00 74.11 H new ATOM 0 HB2 ARG A 42 6.336 4.325 -8.159 1.00 53.23 H new ATOM 0 HB3 ARG A 42 7.863 4.748 -7.409 1.00 53.23 H new ATOM 0 HG2 ARG A 42 6.356 2.132 -7.063 1.00 64.20 H new ATOM 0 HG3 ARG A 42 7.820 2.373 -7.995 1.00 64.20 H new ATOM 0 HD2 ARG A 42 8.813 3.291 -5.741 1.00 73.15 H new ATOM 0 HD3 ARG A 42 7.458 2.466 -4.996 1.00 73.15 H new ATOM 0 HE ARG A 42 8.784 0.666 -6.798 1.00 25.44 H new ATOM 0 HH11 ARG A 42 9.064 2.202 -3.633 1.00 4.33 H new ATOM 0 HH12 ARG A 42 10.171 0.976 -3.007 1.00 4.33 H new ATOM 0 HH21 ARG A 42 10.245 -0.886 -5.992 1.00 63.13 H new ATOM 0 HH22 ARG A 42 10.834 -0.757 -4.331 1.00 63.13 H new ATOM 712 N LYS A 43 5.486 6.899 -6.992 1.00 15.51 N ATOM 713 CA LYS A 43 5.513 8.343 -7.186 1.00 73.41 C ATOM 714 C LYS A 43 4.834 9.053 -6.029 1.00 72.53 C ATOM 715 O LYS A 43 5.102 10.221 -5.764 1.00 45.43 O ATOM 716 CB LYS A 43 4.838 8.736 -8.504 1.00 35.03 C ATOM 717 CG LYS A 43 5.564 8.237 -9.741 1.00 50.44 C ATOM 718 CD LYS A 43 5.297 6.763 -9.984 1.00 33.31 C ATOM 719 CE LYS A 43 3.887 6.524 -10.500 1.00 0.23 C ATOM 720 NZ LYS A 43 3.669 7.127 -11.840 1.00 42.11 N ATOM 0 H LYS A 43 4.821 6.407 -7.589 1.00 15.51 H new ATOM 0 HA LYS A 43 6.558 8.650 -7.226 1.00 73.41 H new ATOM 0 HB2 LYS A 43 3.820 8.346 -8.510 1.00 35.03 H new ATOM 0 HB3 LYS A 43 4.763 9.822 -8.552 1.00 35.03 H new ATOM 0 HG2 LYS A 43 5.245 8.814 -10.609 1.00 50.44 H new ATOM 0 HG3 LYS A 43 6.636 8.400 -9.626 1.00 50.44 H new ATOM 0 HD2 LYS A 43 6.018 6.376 -10.704 1.00 33.31 H new ATOM 0 HD3 LYS A 43 5.444 6.209 -9.057 1.00 33.31 H new ATOM 0 HE2 LYS A 43 3.698 5.452 -10.551 1.00 0.23 H new ATOM 0 HE3 LYS A 43 3.168 6.941 -9.795 1.00 0.23 H new ATOM 0 HZ1 LYS A 43 2.831 6.697 -12.282 1.00 42.11 H new ATOM 0 HZ2 LYS A 43 3.520 8.151 -11.740 1.00 42.11 H new ATOM 0 HZ3 LYS A 43 4.502 6.955 -12.438 1.00 42.11 H new ATOM 734 N MET A 44 3.967 8.339 -5.329 1.00 73.32 N ATOM 735 CA MET A 44 3.264 8.913 -4.192 1.00 11.11 C ATOM 736 C MET A 44 4.258 9.202 -3.076 1.00 71.22 C ATOM 737 O MET A 44 4.258 10.281 -2.482 1.00 64.42 O ATOM 738 CB MET A 44 2.176 7.966 -3.666 1.00 42.12 C ATOM 739 CG MET A 44 1.168 7.474 -4.702 1.00 64.44 C ATOM 740 SD MET A 44 0.193 8.795 -5.451 1.00 33.33 S ATOM 741 CE MET A 44 1.238 9.308 -6.815 1.00 30.21 C ATOM 0 H MET A 44 3.734 7.366 -5.526 1.00 73.32 H new ATOM 0 HA MET A 44 2.784 9.834 -4.522 1.00 11.11 H new ATOM 0 HB2 MET A 44 2.661 7.099 -3.218 1.00 42.12 H new ATOM 0 HB3 MET A 44 1.632 8.474 -2.870 1.00 42.12 H new ATOM 0 HG2 MET A 44 1.700 6.937 -5.487 1.00 64.44 H new ATOM 0 HG3 MET A 44 0.494 6.760 -4.229 1.00 64.44 H new ATOM 0 HE1 MET A 44 0.618 9.546 -7.679 1.00 30.21 H new ATOM 0 HE2 MET A 44 1.809 10.190 -6.524 1.00 30.21 H new ATOM 0 HE3 MET A 44 1.923 8.500 -7.072 1.00 30.21 H new ATOM 751 N ARG A 45 5.114 8.224 -2.813 1.00 14.51 N ATOM 752 CA ARG A 45 6.137 8.347 -1.784 1.00 55.33 C ATOM 753 C ARG A 45 7.266 9.242 -2.282 1.00 52.15 C ATOM 754 O ARG A 45 7.847 10.010 -1.517 1.00 72.35 O ATOM 755 CB ARG A 45 6.646 6.947 -1.394 1.00 62.52 C ATOM 756 CG ARG A 45 7.633 6.914 -0.229 1.00 42.45 C ATOM 757 CD ARG A 45 9.076 7.125 -0.672 1.00 41.04 C ATOM 758 NE ARG A 45 9.544 6.067 -1.574 1.00 53.04 N ATOM 759 CZ ARG A 45 10.135 4.940 -1.165 1.00 74.51 C ATOM 760 NH1 ARG A 45 10.303 4.695 0.132 1.00 32.32 N ATOM 761 NH2 ARG A 45 10.574 4.060 -2.057 1.00 72.20 N ATOM 0 H ARG A 45 5.119 7.329 -3.303 1.00 14.51 H new ATOM 0 HA ARG A 45 5.716 8.812 -0.893 1.00 55.33 H new ATOM 0 HB2 ARG A 45 5.788 6.324 -1.140 1.00 62.52 H new ATOM 0 HB3 ARG A 45 7.121 6.495 -2.265 1.00 62.52 H new ATOM 0 HG2 ARG A 45 7.363 7.685 0.492 1.00 42.45 H new ATOM 0 HG3 ARG A 45 7.551 5.955 0.283 1.00 42.45 H new ATOM 0 HD2 ARG A 45 9.162 8.090 -1.172 1.00 41.04 H new ATOM 0 HD3 ARG A 45 9.721 7.162 0.206 1.00 41.04 H new ATOM 0 HE ARG A 45 9.410 6.200 -2.576 1.00 53.04 H new ATOM 0 HH11 ARG A 45 9.980 5.370 0.825 1.00 32.32 H new ATOM 0 HH12 ARG A 45 10.755 3.832 0.434 1.00 32.32 H new ATOM 0 HH21 ARG A 45 10.460 4.244 -3.054 1.00 72.20 H new ATOM 0 HH22 ARG A 45 11.025 3.200 -1.745 1.00 72.20 H new ATOM 775 N LYS A 46 7.557 9.143 -3.572 1.00 60.13 N ATOM 776 CA LYS A 46 8.566 9.984 -4.204 1.00 13.04 C ATOM 777 C LYS A 46 8.185 11.461 -4.094 1.00 42.53 C ATOM 778 O LYS A 46 9.005 12.297 -3.707 1.00 11.25 O ATOM 779 CB LYS A 46 8.740 9.561 -5.676 1.00 51.52 C ATOM 780 CG LYS A 46 9.595 10.500 -6.520 1.00 3.34 C ATOM 781 CD LYS A 46 8.757 11.592 -7.173 1.00 73.22 C ATOM 782 CE LYS A 46 9.608 12.556 -7.982 1.00 21.20 C ATOM 783 NZ LYS A 46 10.233 11.906 -9.162 1.00 31.13 N ATOM 0 H LYS A 46 7.105 8.484 -4.206 1.00 60.13 H new ATOM 0 HA LYS A 46 9.517 9.853 -3.688 1.00 13.04 H new ATOM 0 HB2 LYS A 46 9.185 8.566 -5.702 1.00 51.52 H new ATOM 0 HB3 LYS A 46 7.754 9.481 -6.134 1.00 51.52 H new ATOM 0 HG2 LYS A 46 10.362 10.956 -5.894 1.00 3.34 H new ATOM 0 HG3 LYS A 46 10.111 9.928 -7.291 1.00 3.34 H new ATOM 0 HD2 LYS A 46 8.010 11.136 -7.822 1.00 73.22 H new ATOM 0 HD3 LYS A 46 8.217 12.143 -6.403 1.00 73.22 H new ATOM 0 HE2 LYS A 46 8.990 13.390 -8.315 1.00 21.20 H new ATOM 0 HE3 LYS A 46 10.388 12.971 -7.344 1.00 21.20 H new ATOM 0 HZ1 LYS A 46 10.705 12.626 -9.746 1.00 31.13 H new ATOM 0 HZ2 LYS A 46 10.933 11.206 -8.843 1.00 31.13 H new ATOM 0 HZ3 LYS A 46 9.500 11.430 -9.725 1.00 31.13 H new ATOM 797 N GLN A 47 6.934 11.768 -4.416 1.00 2.40 N ATOM 798 CA GLN A 47 6.460 13.143 -4.417 1.00 71.23 C ATOM 799 C GLN A 47 6.237 13.642 -2.993 1.00 34.21 C ATOM 800 O GLN A 47 6.422 14.822 -2.699 1.00 62.42 O ATOM 801 CB GLN A 47 5.154 13.243 -5.207 1.00 45.42 C ATOM 802 CG GLN A 47 4.820 14.657 -5.648 1.00 45.34 C ATOM 803 CD GLN A 47 3.582 14.731 -6.525 1.00 53.13 C ATOM 804 OE1 GLN A 47 2.861 15.728 -6.513 1.00 53.45 O ATOM 805 NE2 GLN A 47 3.333 13.689 -7.303 1.00 74.31 N ATOM 0 H GLN A 47 6.229 11.080 -4.680 1.00 2.40 H new ATOM 0 HA GLN A 47 7.220 13.766 -4.888 1.00 71.23 H new ATOM 0 HB2 GLN A 47 5.221 12.603 -6.087 1.00 45.42 H new ATOM 0 HB3 GLN A 47 4.338 12.859 -4.595 1.00 45.42 H new ATOM 0 HG2 GLN A 47 4.671 15.281 -4.766 1.00 45.34 H new ATOM 0 HG3 GLN A 47 5.669 15.072 -6.192 1.00 45.34 H new ATOM 0 HE21 GLN A 47 3.954 12.880 -7.286 1.00 74.31 H new ATOM 0 HE22 GLN A 47 2.521 13.696 -7.920 1.00 74.31 H new ATOM 814 N GLY A 48 5.854 12.728 -2.111 1.00 52.54 N ATOM 815 CA GLY A 48 5.558 13.096 -0.742 1.00 44.02 C ATOM 816 C GLY A 48 4.099 13.455 -0.558 1.00 0.21 C ATOM 817 O GLY A 48 3.733 14.140 0.393 1.00 52.24 O ATOM 0 H GLY A 48 5.743 11.736 -2.321 1.00 52.54 H new ATOM 0 HA2 GLY A 48 5.815 12.269 -0.080 1.00 44.02 H new ATOM 0 HA3 GLY A 48 6.180 13.942 -0.451 1.00 44.02 H new ATOM 821 N LYS A 49 3.260 12.976 -1.468 1.00 72.22 N ATOM 822 CA LYS A 49 1.832 13.251 -1.398 1.00 50.41 C ATOM 823 C LYS A 49 1.122 12.102 -0.711 1.00 10.32 C ATOM 824 O LYS A 49 -0.088 12.150 -0.476 1.00 32.40 O ATOM 825 CB LYS A 49 1.231 13.455 -2.790 1.00 51.33 C ATOM 826 CG LYS A 49 1.276 12.212 -3.666 1.00 3.34 C ATOM 827 CD LYS A 49 0.127 12.180 -4.664 1.00 71.30 C ATOM 828 CE LYS A 49 -1.218 12.096 -3.954 1.00 1.00 C ATOM 829 NZ LYS A 49 -2.346 11.918 -4.903 1.00 53.34 N ATOM 0 H LYS A 49 3.543 12.398 -2.259 1.00 72.22 H new ATOM 0 HA LYS A 49 1.697 14.170 -0.828 1.00 50.41 H new ATOM 0 HB2 LYS A 49 0.195 13.777 -2.685 1.00 51.33 H new ATOM 0 HB3 LYS A 49 1.766 14.261 -3.292 1.00 51.33 H new ATOM 0 HG2 LYS A 49 2.224 12.180 -4.203 1.00 3.34 H new ATOM 0 HG3 LYS A 49 1.236 11.323 -3.037 1.00 3.34 H new ATOM 0 HD2 LYS A 49 0.157 13.074 -5.286 1.00 71.30 H new ATOM 0 HD3 LYS A 49 0.244 11.325 -5.330 1.00 71.30 H new ATOM 0 HE2 LYS A 49 -1.203 11.264 -3.250 1.00 1.00 H new ATOM 0 HE3 LYS A 49 -1.376 13.004 -3.371 1.00 1.00 H new ATOM 0 HZ1 LYS A 49 -3.240 11.866 -4.374 1.00 53.34 H new ATOM 0 HZ2 LYS A 49 -2.378 12.724 -5.559 1.00 53.34 H new ATOM 0 HZ3 LYS A 49 -2.211 11.039 -5.442 1.00 53.34 H new ATOM 843 N LEU A 50 1.891 11.062 -0.417 1.00 63.45 N ATOM 844 CA LEU A 50 1.371 9.872 0.232 1.00 51.33 C ATOM 845 C LEU A 50 0.717 10.242 1.569 1.00 10.23 C ATOM 846 O LEU A 50 1.246 11.067 2.313 1.00 61.43 O ATOM 847 CB LEU A 50 2.540 8.903 0.471 1.00 24.21 C ATOM 848 CG LEU A 50 2.484 7.556 -0.257 1.00 51.32 C ATOM 849 CD1 LEU A 50 3.670 6.694 0.139 1.00 1.15 C ATOM 850 CD2 LEU A 50 1.200 6.816 0.043 1.00 2.42 C ATOM 0 H LEU A 50 2.889 11.022 -0.622 1.00 63.45 H new ATOM 0 HA LEU A 50 0.617 9.403 -0.400 1.00 51.33 H new ATOM 0 HB2 LEU A 50 3.462 9.407 0.182 1.00 24.21 H new ATOM 0 HB3 LEU A 50 2.605 8.708 1.541 1.00 24.21 H new ATOM 0 HG LEU A 50 2.520 7.760 -1.327 1.00 51.32 H new ATOM 0 HD11 LEU A 50 3.618 5.740 -0.386 1.00 1.15 H new ATOM 0 HD12 LEU A 50 4.596 7.204 -0.127 1.00 1.15 H new ATOM 0 HD13 LEU A 50 3.649 6.518 1.215 1.00 1.15 H new ATOM 0 HD21 LEU A 50 1.195 5.865 -0.490 1.00 2.42 H new ATOM 0 HD22 LEU A 50 1.128 6.631 1.115 1.00 2.42 H new ATOM 0 HD23 LEU A 50 0.350 7.417 -0.279 1.00 2.42 H new ATOM 862 N PRO A 51 -0.434 9.631 1.889 1.00 13.53 N ATOM 863 CA PRO A 51 -1.091 9.798 3.175 1.00 63.51 C ATOM 864 C PRO A 51 -0.482 8.884 4.226 1.00 42.21 C ATOM 865 O PRO A 51 -0.351 7.676 4.016 1.00 34.24 O ATOM 866 CB PRO A 51 -2.554 9.405 2.901 1.00 65.31 C ATOM 867 CG PRO A 51 -2.627 9.049 1.450 1.00 13.50 C ATOM 868 CD PRO A 51 -1.221 8.783 1.004 1.00 71.50 C ATOM 0 HA PRO A 51 -0.989 10.812 3.562 1.00 63.51 H new ATOM 0 HB2 PRO A 51 -2.854 8.562 3.524 1.00 65.31 H new ATOM 0 HB3 PRO A 51 -3.228 10.229 3.134 1.00 65.31 H new ATOM 0 HG2 PRO A 51 -3.255 8.171 1.297 1.00 13.50 H new ATOM 0 HG3 PRO A 51 -3.069 9.861 0.873 1.00 13.50 H new ATOM 0 HD2 PRO A 51 -0.955 7.731 1.110 1.00 71.50 H new ATOM 0 HD3 PRO A 51 -1.073 9.045 -0.044 1.00 71.50 H new ATOM 876 N ASN A 52 -0.108 9.468 5.348 1.00 24.20 N ATOM 877 CA ASN A 52 0.496 8.721 6.450 1.00 14.34 C ATOM 878 C ASN A 52 -0.443 7.657 6.992 1.00 22.53 C ATOM 879 O ASN A 52 0.009 6.636 7.494 1.00 53.34 O ATOM 880 CB ASN A 52 0.935 9.654 7.578 1.00 53.13 C ATOM 881 CG ASN A 52 2.380 10.085 7.433 1.00 31.32 C ATOM 882 OD1 ASN A 52 3.289 9.445 7.964 1.00 24.21 O ATOM 883 ND2 ASN A 52 2.604 11.161 6.701 1.00 11.25 N ATOM 0 H ASN A 52 -0.211 10.467 5.527 1.00 24.20 H new ATOM 0 HA ASN A 52 1.377 8.222 6.046 1.00 14.34 H new ATOM 0 HB2 ASN A 52 0.294 10.535 7.589 1.00 53.13 H new ATOM 0 HB3 ASN A 52 0.802 9.151 8.536 1.00 53.13 H new ATOM 0 HD21 ASN A 52 3.559 11.491 6.558 1.00 11.25 H new ATOM 0 HD22 ASN A 52 1.822 11.662 6.279 1.00 11.25 H new ATOM 890 N ASP A 53 -1.744 7.883 6.883 1.00 52.34 N ATOM 891 CA ASP A 53 -2.712 6.874 7.297 1.00 60.13 C ATOM 892 C ASP A 53 -2.624 5.664 6.382 1.00 20.24 C ATOM 893 O ASP A 53 -2.573 4.525 6.840 1.00 35.11 O ATOM 894 CB ASP A 53 -4.132 7.437 7.296 1.00 42.22 C ATOM 895 CG ASP A 53 -4.351 8.441 8.406 1.00 21.54 C ATOM 896 OD1 ASP A 53 -4.527 8.021 9.567 1.00 53.42 O ATOM 897 OD2 ASP A 53 -4.333 9.656 8.126 1.00 44.30 O ATOM 0 H ASP A 53 -2.151 8.743 6.517 1.00 52.34 H new ATOM 0 HA ASP A 53 -2.473 6.570 8.316 1.00 60.13 H new ATOM 0 HB2 ASP A 53 -4.332 7.911 6.335 1.00 42.22 H new ATOM 0 HB3 ASP A 53 -4.845 6.619 7.402 1.00 42.22 H new ATOM 902 N ARG A 54 -2.577 5.925 5.083 1.00 21.52 N ATOM 903 CA ARG A 54 -2.411 4.869 4.093 1.00 53.42 C ATOM 904 C ARG A 54 -1.065 4.186 4.316 1.00 32.33 C ATOM 905 O ARG A 54 -0.946 2.959 4.242 1.00 23.41 O ATOM 906 CB ARG A 54 -2.498 5.472 2.679 1.00 61.33 C ATOM 907 CG ARG A 54 -2.726 4.464 1.556 1.00 24.03 C ATOM 908 CD ARG A 54 -1.445 4.122 0.802 1.00 52.21 C ATOM 909 NE ARG A 54 -0.532 3.310 1.599 1.00 73.11 N ATOM 910 CZ ARG A 54 0.726 3.044 1.265 1.00 32.12 C ATOM 911 NH1 ARG A 54 1.224 3.490 0.121 1.00 1.34 N ATOM 912 NH2 ARG A 54 1.485 2.324 2.082 1.00 53.23 N ATOM 0 H ARG A 54 -2.652 6.863 4.689 1.00 21.52 H new ATOM 0 HA ARG A 54 -3.202 4.126 4.196 1.00 53.42 H new ATOM 0 HB2 ARG A 54 -3.308 6.201 2.661 1.00 61.33 H new ATOM 0 HB3 ARG A 54 -1.575 6.016 2.476 1.00 61.33 H new ATOM 0 HG2 ARG A 54 -3.151 3.551 1.973 1.00 24.03 H new ATOM 0 HG3 ARG A 54 -3.458 4.866 0.856 1.00 24.03 H new ATOM 0 HD2 ARG A 54 -1.697 3.588 -0.114 1.00 52.21 H new ATOM 0 HD3 ARG A 54 -0.944 5.043 0.506 1.00 52.21 H new ATOM 0 HE ARG A 54 -0.884 2.919 2.473 1.00 73.11 H new ATOM 0 HH11 ARG A 54 0.641 4.041 -0.509 1.00 1.34 H new ATOM 0 HH12 ARG A 54 2.191 3.282 -0.130 1.00 1.34 H new ATOM 0 HH21 ARG A 54 1.102 1.978 2.962 1.00 53.23 H new ATOM 0 HH22 ARG A 54 2.452 2.117 1.830 1.00 53.23 H new ATOM 926 N ARG A 55 -0.059 5.003 4.593 1.00 71.23 N ATOM 927 CA ARG A 55 1.296 4.534 4.850 1.00 24.44 C ATOM 928 C ARG A 55 1.330 3.634 6.088 1.00 55.35 C ATOM 929 O ARG A 55 1.937 2.562 6.074 1.00 22.10 O ATOM 930 CB ARG A 55 2.214 5.756 5.018 1.00 2.25 C ATOM 931 CG ARG A 55 3.689 5.440 5.208 1.00 61.20 C ATOM 932 CD ARG A 55 4.075 5.367 6.676 1.00 13.44 C ATOM 933 NE ARG A 55 5.505 5.120 6.841 1.00 72.24 N ATOM 934 CZ ARG A 55 6.015 4.082 7.496 1.00 11.53 C ATOM 935 NH1 ARG A 55 5.213 3.234 8.119 1.00 43.31 N ATOM 936 NH2 ARG A 55 7.330 3.903 7.545 1.00 33.52 N ATOM 0 H ARG A 55 -0.160 6.017 4.646 1.00 71.23 H new ATOM 0 HA ARG A 55 1.648 3.935 4.010 1.00 24.44 H new ATOM 0 HB2 ARG A 55 2.106 6.394 4.141 1.00 2.25 H new ATOM 0 HB3 ARG A 55 1.870 6.333 5.876 1.00 2.25 H new ATOM 0 HG2 ARG A 55 3.921 4.491 4.725 1.00 61.20 H new ATOM 0 HG3 ARG A 55 4.289 6.204 4.714 1.00 61.20 H new ATOM 0 HD2 ARG A 55 3.806 6.300 7.171 1.00 13.44 H new ATOM 0 HD3 ARG A 55 3.509 4.573 7.163 1.00 13.44 H new ATOM 0 HE ARG A 55 6.155 5.788 6.426 1.00 72.24 H new ATOM 0 HH11 ARG A 55 4.203 3.377 8.097 1.00 43.31 H new ATOM 0 HH12 ARG A 55 5.604 2.437 8.622 1.00 43.31 H new ATOM 0 HH21 ARG A 55 7.952 4.563 7.079 1.00 33.52 H new ATOM 0 HH22 ARG A 55 7.718 3.105 8.049 1.00 33.52 H new ATOM 950 N LEU A 56 0.646 4.071 7.134 1.00 30.41 N ATOM 951 CA LEU A 56 0.614 3.361 8.405 1.00 52.21 C ATOM 952 C LEU A 56 -0.166 2.053 8.302 1.00 22.02 C ATOM 953 O LEU A 56 0.257 1.035 8.844 1.00 3.11 O ATOM 954 CB LEU A 56 0.004 4.268 9.478 1.00 23.23 C ATOM 955 CG LEU A 56 0.178 3.800 10.923 1.00 40.23 C ATOM 956 CD1 LEU A 56 0.367 4.995 11.840 1.00 34.14 C ATOM 957 CD2 LEU A 56 -1.029 2.987 11.372 1.00 11.52 C ATOM 0 H LEU A 56 0.096 4.930 7.126 1.00 30.41 H new ATOM 0 HA LEU A 56 1.637 3.104 8.681 1.00 52.21 H new ATOM 0 HB2 LEU A 56 0.445 5.260 9.382 1.00 23.23 H new ATOM 0 HB3 LEU A 56 -1.062 4.372 9.276 1.00 23.23 H new ATOM 0 HG LEU A 56 1.063 3.166 10.975 1.00 40.23 H new ATOM 0 HD11 LEU A 56 0.490 4.650 12.867 1.00 34.14 H new ATOM 0 HD12 LEU A 56 1.254 5.551 11.535 1.00 34.14 H new ATOM 0 HD13 LEU A 56 -0.507 5.643 11.777 1.00 34.14 H new ATOM 0 HD21 LEU A 56 -0.886 2.663 12.403 1.00 11.52 H new ATOM 0 HD22 LEU A 56 -1.927 3.602 11.306 1.00 11.52 H new ATOM 0 HD23 LEU A 56 -1.139 2.114 10.729 1.00 11.52 H new ATOM 969 N LEU A 57 -1.299 2.082 7.606 1.00 53.02 N ATOM 970 CA LEU A 57 -2.142 0.895 7.463 1.00 10.53 C ATOM 971 C LEU A 57 -1.378 -0.268 6.833 1.00 45.35 C ATOM 972 O LEU A 57 -1.491 -1.406 7.287 1.00 14.33 O ATOM 973 CB LEU A 57 -3.399 1.216 6.646 1.00 54.14 C ATOM 974 CG LEU A 57 -4.667 1.466 7.472 1.00 55.42 C ATOM 975 CD1 LEU A 57 -4.481 2.633 8.429 1.00 11.14 C ATOM 976 CD2 LEU A 57 -5.854 1.713 6.556 1.00 55.43 C ATOM 0 H LEU A 57 -1.656 2.912 7.132 1.00 53.02 H new ATOM 0 HA LEU A 57 -2.445 0.589 8.464 1.00 10.53 H new ATOM 0 HB2 LEU A 57 -3.202 2.098 6.037 1.00 54.14 H new ATOM 0 HB3 LEU A 57 -3.588 0.390 5.960 1.00 54.14 H new ATOM 0 HG LEU A 57 -4.862 0.574 8.067 1.00 55.42 H new ATOM 0 HD11 LEU A 57 -5.397 2.785 9.000 1.00 11.14 H new ATOM 0 HD12 LEU A 57 -3.660 2.416 9.112 1.00 11.14 H new ATOM 0 HD13 LEU A 57 -4.253 3.536 7.862 1.00 11.14 H new ATOM 0 HD21 LEU A 57 -6.747 1.889 7.156 1.00 55.43 H new ATOM 0 HD22 LEU A 57 -5.658 2.586 5.933 1.00 55.43 H new ATOM 0 HD23 LEU A 57 -6.010 0.842 5.920 1.00 55.43 H new ATOM 988 N LEU A 58 -0.594 0.016 5.798 1.00 2.23 N ATOM 989 CA LEU A 58 0.214 -1.022 5.159 1.00 65.15 C ATOM 990 C LEU A 58 1.374 -1.443 6.054 1.00 13.35 C ATOM 991 O LEU A 58 1.773 -2.605 6.064 1.00 62.43 O ATOM 992 CB LEU A 58 0.740 -0.565 3.793 1.00 31.11 C ATOM 993 CG LEU A 58 -0.181 -0.864 2.604 1.00 60.24 C ATOM 994 CD1 LEU A 58 -1.442 -0.017 2.662 1.00 13.33 C ATOM 995 CD2 LEU A 58 0.554 -0.646 1.290 1.00 32.15 C ATOM 0 H LEU A 58 -0.500 0.944 5.386 1.00 2.23 H new ATOM 0 HA LEU A 58 -0.435 -1.883 5.002 1.00 65.15 H new ATOM 0 HB2 LEU A 58 0.919 0.509 3.832 1.00 31.11 H new ATOM 0 HB3 LEU A 58 1.703 -1.043 3.615 1.00 31.11 H new ATOM 0 HG LEU A 58 -0.478 -1.911 2.663 1.00 60.24 H new ATOM 0 HD11 LEU A 58 -2.076 -0.250 1.807 1.00 13.33 H new ATOM 0 HD12 LEU A 58 -1.982 -0.232 3.584 1.00 13.33 H new ATOM 0 HD13 LEU A 58 -1.173 1.039 2.637 1.00 13.33 H new ATOM 0 HD21 LEU A 58 -0.116 -0.863 0.458 1.00 32.15 H new ATOM 0 HD22 LEU A 58 0.887 0.390 1.227 1.00 32.15 H new ATOM 0 HD23 LEU A 58 1.418 -1.308 1.242 1.00 32.15 H new ATOM 1007 N ASP A 59 1.904 -0.503 6.817 1.00 14.44 N ATOM 1008 CA ASP A 59 2.999 -0.796 7.732 1.00 30.41 C ATOM 1009 C ASP A 59 2.529 -1.758 8.817 1.00 21.01 C ATOM 1010 O ASP A 59 3.247 -2.680 9.208 1.00 51.53 O ATOM 1011 CB ASP A 59 3.514 0.497 8.361 1.00 43.14 C ATOM 1012 CG ASP A 59 4.781 0.296 9.166 1.00 32.03 C ATOM 1013 OD1 ASP A 59 4.696 -0.163 10.322 1.00 11.43 O ATOM 1014 OD2 ASP A 59 5.872 0.625 8.647 1.00 51.12 O ATOM 0 H ASP A 59 1.596 0.469 6.823 1.00 14.44 H new ATOM 0 HA ASP A 59 3.811 -1.264 7.175 1.00 30.41 H new ATOM 0 HB2 ASP A 59 3.701 1.228 7.575 1.00 43.14 H new ATOM 0 HB3 ASP A 59 2.741 0.914 9.007 1.00 43.14 H new ATOM 1019 N LYS A 60 1.295 -1.551 9.259 1.00 3.22 N ATOM 1020 CA LYS A 60 0.694 -2.351 10.316 1.00 4.22 C ATOM 1021 C LYS A 60 0.398 -3.777 9.860 1.00 41.01 C ATOM 1022 O LYS A 60 0.407 -4.703 10.671 1.00 75.54 O ATOM 1023 CB LYS A 60 -0.593 -1.682 10.795 1.00 55.24 C ATOM 1024 CG LYS A 60 -0.464 -0.996 12.143 1.00 63.34 C ATOM 1025 CD LYS A 60 0.725 -0.051 12.188 1.00 24.40 C ATOM 1026 CE LYS A 60 0.792 0.686 13.514 1.00 33.44 C ATOM 1027 NZ LYS A 60 0.777 -0.244 14.673 1.00 53.11 N ATOM 0 H LYS A 60 0.682 -0.822 8.893 1.00 3.22 H new ATOM 0 HA LYS A 60 1.411 -2.412 11.134 1.00 4.22 H new ATOM 0 HB2 LYS A 60 -0.907 -0.948 10.053 1.00 55.24 H new ATOM 0 HB3 LYS A 60 -1.381 -2.433 10.854 1.00 55.24 H new ATOM 0 HG2 LYS A 60 -1.377 -0.440 12.356 1.00 63.34 H new ATOM 0 HG3 LYS A 60 -0.359 -1.749 12.924 1.00 63.34 H new ATOM 0 HD2 LYS A 60 1.646 -0.614 12.035 1.00 24.40 H new ATOM 0 HD3 LYS A 60 0.652 0.669 11.372 1.00 24.40 H new ATOM 0 HE2 LYS A 60 1.699 1.290 13.547 1.00 33.44 H new ATOM 0 HE3 LYS A 60 -0.052 1.372 13.590 1.00 33.44 H new ATOM 0 HZ1 LYS A 60 1.010 0.279 15.541 1.00 53.11 H new ATOM 0 HZ2 LYS A 60 -0.169 -0.667 14.767 1.00 53.11 H new ATOM 0 HZ3 LYS A 60 1.479 -0.997 14.523 1.00 53.11 H new ATOM 1041 N ILE A 61 0.118 -3.961 8.575 1.00 24.44 N ATOM 1042 CA ILE A 61 -0.158 -5.298 8.059 1.00 24.01 C ATOM 1043 C ILE A 61 1.136 -6.026 7.714 1.00 63.55 C ATOM 1044 O ILE A 61 1.128 -7.223 7.427 1.00 14.43 O ATOM 1045 CB ILE A 61 -1.103 -5.284 6.834 1.00 74.25 C ATOM 1046 CG1 ILE A 61 -0.527 -4.426 5.707 1.00 74.22 C ATOM 1047 CG2 ILE A 61 -2.480 -4.780 7.240 1.00 5.04 C ATOM 1048 CD1 ILE A 61 -1.403 -4.358 4.475 1.00 62.45 C ATOM 0 H ILE A 61 0.076 -3.215 7.880 1.00 24.44 H new ATOM 0 HA ILE A 61 -0.671 -5.835 8.857 1.00 24.01 H new ATOM 0 HB ILE A 61 -1.198 -6.304 6.463 1.00 74.25 H new ATOM 0 HG12 ILE A 61 -0.365 -3.415 6.081 1.00 74.22 H new ATOM 0 HG13 ILE A 61 0.449 -4.822 5.425 1.00 74.22 H new ATOM 0 HG21 ILE A 61 -3.137 -4.774 6.370 1.00 5.04 H new ATOM 0 HG22 ILE A 61 -2.897 -5.436 8.005 1.00 5.04 H new ATOM 0 HG23 ILE A 61 -2.395 -3.768 7.637 1.00 5.04 H new ATOM 0 HD11 ILE A 61 -0.925 -3.731 3.723 1.00 62.45 H new ATOM 0 HD12 ILE A 61 -1.545 -5.361 4.074 1.00 62.45 H new ATOM 0 HD13 ILE A 61 -2.371 -3.932 4.740 1.00 62.45 H new ATOM 1060 N GLY A 62 2.248 -5.302 7.762 1.00 65.14 N ATOM 1061 CA GLY A 62 3.542 -5.922 7.574 1.00 22.40 C ATOM 1062 C GLY A 62 4.187 -5.581 6.247 1.00 24.42 C ATOM 1063 O GLY A 62 5.096 -6.283 5.801 1.00 42.01 O ATOM 0 H GLY A 62 2.275 -4.296 7.928 1.00 65.14 H new ATOM 0 HA2 GLY A 62 4.205 -5.613 8.382 1.00 22.40 H new ATOM 0 HA3 GLY A 62 3.432 -7.004 7.648 1.00 22.40 H new ATOM 1067 N PHE A 63 3.727 -4.516 5.603 1.00 62.10 N ATOM 1068 CA PHE A 63 4.327 -4.087 4.349 1.00 52.23 C ATOM 1069 C PHE A 63 5.605 -3.319 4.629 1.00 61.32 C ATOM 1070 O PHE A 63 5.582 -2.171 5.075 1.00 61.12 O ATOM 1071 CB PHE A 63 3.346 -3.238 3.526 1.00 61.11 C ATOM 1072 CG PHE A 63 3.866 -2.829 2.176 1.00 70.12 C ATOM 1073 CD1 PHE A 63 3.744 -3.678 1.087 1.00 35.10 C ATOM 1074 CD2 PHE A 63 4.472 -1.596 1.995 1.00 24.31 C ATOM 1075 CE1 PHE A 63 4.216 -3.305 -0.156 1.00 50.02 C ATOM 1076 CE2 PHE A 63 4.946 -1.217 0.754 1.00 24.12 C ATOM 1077 CZ PHE A 63 4.818 -2.073 -0.323 1.00 31.13 C ATOM 0 H PHE A 63 2.949 -3.940 5.925 1.00 62.10 H new ATOM 0 HA PHE A 63 4.568 -4.971 3.758 1.00 52.23 H new ATOM 0 HB2 PHE A 63 2.421 -3.800 3.392 1.00 61.11 H new ATOM 0 HB3 PHE A 63 3.095 -2.342 4.093 1.00 61.11 H new ATOM 0 HD1 PHE A 63 3.274 -4.642 1.212 1.00 35.10 H new ATOM 0 HD2 PHE A 63 4.575 -0.924 2.834 1.00 24.31 H new ATOM 0 HE1 PHE A 63 4.115 -3.976 -0.996 1.00 50.02 H new ATOM 0 HE2 PHE A 63 5.416 -0.253 0.626 1.00 24.12 H new ATOM 0 HZ PHE A 63 5.188 -1.779 -1.294 1.00 31.13 H new ATOM 1087 N VAL A 64 6.717 -3.983 4.386 1.00 35.23 N ATOM 1088 CA VAL A 64 8.017 -3.418 4.651 1.00 74.14 C ATOM 1089 C VAL A 64 8.439 -2.473 3.528 1.00 51.00 C ATOM 1090 O VAL A 64 8.245 -2.763 2.342 1.00 44.11 O ATOM 1091 CB VAL A 64 9.058 -4.542 4.850 1.00 23.33 C ATOM 1092 CG1 VAL A 64 9.267 -5.343 3.571 1.00 70.00 C ATOM 1093 CG2 VAL A 64 10.373 -3.983 5.365 1.00 1.13 C ATOM 0 H VAL A 64 6.741 -4.927 4.000 1.00 35.23 H new ATOM 0 HA VAL A 64 7.960 -2.836 5.571 1.00 74.14 H new ATOM 0 HB VAL A 64 8.664 -5.224 5.603 1.00 23.33 H new ATOM 0 HG11 VAL A 64 10.006 -6.125 3.748 1.00 70.00 H new ATOM 0 HG12 VAL A 64 8.324 -5.797 3.268 1.00 70.00 H new ATOM 0 HG13 VAL A 64 9.622 -4.681 2.781 1.00 70.00 H new ATOM 0 HG21 VAL A 64 11.087 -4.796 5.496 1.00 1.13 H new ATOM 0 HG22 VAL A 64 10.769 -3.264 4.647 1.00 1.13 H new ATOM 0 HG23 VAL A 64 10.208 -3.487 6.322 1.00 1.13 H new