USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 435 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 36 LYS NZ :NH3+ 145:sc= 0.226 (180deg=0) USER MOD Set 1.2: A 62 GLN : amide:sc= 0.674 K(o=0.9,f=-8.3!) USER MOD Set 2.1: A 18 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 19 ASN : amide:sc= 0.912 K(o=0.91,f=-0.047) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot -19:sc= -3.17! USER MOD Single : A 11 THR OG1 : rot 20:sc= 0.84 USER MOD Single : A 15 TYR OH : rot -154:sc= 1.21 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.313 USER MOD Single : A 32 HIS : no HE2:sc= 1.22 K(o=1.2,f=-4.1!) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0866 USER MOD Single : A 38 THR OG1 : rot -109:sc= 1.24 USER MOD Single : A 45 LYS NZ :NH3+ -132:sc= 1.16 (180deg=-0.102) USER MOD Single : A 49 ASN :FLIP amide:sc= -0.666 F(o=-1.7!,f=-0.67) USER MOD Single : A 51 LYS NZ :NH3+ -162:sc= -0.0677 (180deg=-0.387) USER MOD Single : A 58 ASN : amide:sc=-0.00658 K(o=-0.0066,f=-0.54) USER MOD Single : A 64 SER OG : rot 180:sc= -0.0866 USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 7 -9.851 2.003 -2.943 1.00 0.00 N ATOM 77 CA GLU A 7 -9.653 2.764 -1.756 1.00 0.00 C ATOM 78 C GLU A 7 -8.255 3.344 -1.836 1.00 0.00 C ATOM 79 O GLU A 7 -7.390 2.772 -2.510 1.00 0.00 O ATOM 80 CB GLU A 7 -9.818 1.811 -0.555 1.00 0.00 C ATOM 81 CG GLU A 7 -11.208 1.153 -0.505 1.00 0.00 C ATOM 82 CD GLU A 7 -11.363 0.075 0.558 1.00 0.00 C ATOM 83 OE1 GLU A 7 -11.705 0.404 1.727 1.00 0.00 O ATOM 84 OE2 GLU A 7 -11.195 -1.114 0.236 1.00 0.00 O ATOM 0 HA GLU A 7 -10.368 3.578 -1.642 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.055 1.035 -0.605 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.649 2.365 0.369 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.955 1.927 -0.330 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.424 0.716 -1.480 1.00 0.00 H new ATOM 91 N TYR A 8 -8.011 4.470 -1.234 1.00 0.00 N ATOM 92 CA TYR A 8 -6.699 5.054 -1.354 1.00 0.00 C ATOM 93 C TYR A 8 -6.102 5.327 -0.006 1.00 0.00 C ATOM 94 O TYR A 8 -6.801 5.698 0.946 1.00 0.00 O ATOM 95 CB TYR A 8 -6.710 6.327 -2.209 1.00 0.00 C ATOM 96 CG TYR A 8 -7.314 6.145 -3.598 1.00 0.00 C ATOM 97 CD1 TYR A 8 -6.525 5.779 -4.677 1.00 0.00 C ATOM 98 CD2 TYR A 8 -8.667 6.349 -3.824 1.00 0.00 C ATOM 99 CE1 TYR A 8 -7.072 5.620 -5.941 1.00 0.00 C ATOM 100 CE2 TYR A 8 -9.218 6.196 -5.080 1.00 0.00 C ATOM 101 CZ TYR A 8 -8.417 5.831 -6.134 1.00 0.00 C ATOM 102 OH TYR A 8 -8.968 5.687 -7.396 1.00 0.00 O ATOM 0 H TYR A 8 -8.679 4.994 -0.669 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.073 4.323 -1.866 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.268 7.100 -1.681 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.687 6.688 -2.315 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.468 5.615 -4.531 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.303 6.634 -2.999 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.444 5.331 -6.771 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.274 6.363 -5.233 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.930 5.871 -7.356 1.00 0.00 H new ATOM 112 N CYS A 9 -4.828 5.140 0.076 1.00 0.00 N ATOM 113 CA CYS A 9 -4.096 5.334 1.283 1.00 0.00 C ATOM 114 C CYS A 9 -2.944 6.302 1.051 1.00 0.00 C ATOM 115 O CYS A 9 -2.466 6.444 -0.068 1.00 0.00 O ATOM 116 CB CYS A 9 -3.619 3.978 1.833 1.00 0.00 C ATOM 117 SG CYS A 9 -2.797 2.920 0.622 1.00 0.00 S ATOM 0 H CYS A 9 -4.253 4.841 -0.712 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.745 5.781 2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.935 4.158 2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.478 3.443 2.239 1.00 0.00 H new ATOM 0 HG CYS A 9 -3.106 3.313 -0.578 1.00 0.00 H new ATOM 123 N ARG A 10 -2.545 6.978 2.083 1.00 0.00 N ATOM 124 CA ARG A 10 -1.487 7.948 2.016 1.00 0.00 C ATOM 125 C ARG A 10 -0.359 7.444 2.889 1.00 0.00 C ATOM 126 O ARG A 10 -0.603 6.957 3.998 1.00 0.00 O ATOM 127 CB ARG A 10 -2.024 9.293 2.516 1.00 0.00 C ATOM 128 CG ARG A 10 -1.109 10.498 2.348 1.00 0.00 C ATOM 129 CD ARG A 10 -1.845 11.760 2.792 1.00 0.00 C ATOM 130 NE ARG A 10 -1.091 13.000 2.551 1.00 0.00 N ATOM 131 CZ ARG A 10 -1.608 14.241 2.660 1.00 0.00 C ATOM 132 NH1 ARG A 10 -2.896 14.412 2.975 1.00 0.00 N ATOM 133 NH2 ARG A 10 -0.844 15.298 2.436 1.00 0.00 N ATOM 0 H ARG A 10 -2.950 6.872 3.013 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.122 8.088 0.999 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.959 9.501 1.996 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.263 9.192 3.575 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.203 10.365 2.939 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.800 10.591 1.307 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.799 11.817 2.267 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.070 11.683 3.856 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.110 12.916 2.283 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.494 13.601 3.135 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.281 15.353 3.056 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.136 15.174 2.181 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.235 16.237 2.518 1.00 0.00 H new ATOM 147 N THR A 11 0.840 7.505 2.382 1.00 0.00 N ATOM 148 CA THR A 11 2.017 7.019 3.083 1.00 0.00 C ATOM 149 C THR A 11 2.271 7.788 4.378 1.00 0.00 C ATOM 150 O THR A 11 1.920 8.963 4.486 1.00 0.00 O ATOM 151 CB THR A 11 3.231 7.168 2.178 1.00 0.00 C ATOM 152 OG1 THR A 11 3.261 8.521 1.683 1.00 0.00 O ATOM 153 CG2 THR A 11 3.145 6.201 1.014 1.00 0.00 C ATOM 0 H THR A 11 1.040 7.896 1.461 1.00 0.00 H new ATOM 0 HA THR A 11 1.844 5.974 3.339 1.00 0.00 H new ATOM 0 HB THR A 11 4.138 6.947 2.740 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.718 9.094 2.264 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.021 6.320 0.376 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.108 5.179 1.392 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.244 6.407 0.436 1.00 0.00 H new ATOM 161 N LEU A 12 2.835 7.130 5.354 1.00 0.00 N ATOM 162 CA LEU A 12 3.222 7.805 6.574 1.00 0.00 C ATOM 163 C LEU A 12 4.724 7.732 6.732 1.00 0.00 C ATOM 164 O LEU A 12 5.314 8.522 7.456 1.00 0.00 O ATOM 165 CB LEU A 12 2.572 7.151 7.802 1.00 0.00 C ATOM 166 CG LEU A 12 1.050 7.158 7.881 1.00 0.00 C ATOM 167 CD1 LEU A 12 0.591 6.384 9.108 1.00 0.00 C ATOM 168 CD2 LEU A 12 0.531 8.579 7.938 1.00 0.00 C ATOM 0 H LEU A 12 3.038 6.131 5.334 1.00 0.00 H new ATOM 0 HA LEU A 12 2.889 8.841 6.507 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.906 6.114 7.847 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.957 7.649 8.692 1.00 0.00 H new ATOM 0 HG LEU A 12 0.651 6.678 6.987 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.498 6.393 9.158 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.942 5.354 9.041 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.999 6.849 10.005 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.557 8.567 7.994 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.934 9.079 8.819 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.842 9.116 7.042 1.00 0.00 H new ATOM 180 N PHE A 13 5.337 6.800 6.032 1.00 0.00 N ATOM 181 CA PHE A 13 6.769 6.570 6.107 1.00 0.00 C ATOM 182 C PHE A 13 7.234 6.001 4.791 1.00 0.00 C ATOM 183 O PHE A 13 6.429 5.415 4.065 1.00 0.00 O ATOM 184 CB PHE A 13 7.121 5.521 7.191 1.00 0.00 C ATOM 185 CG PHE A 13 6.775 5.881 8.602 1.00 0.00 C ATOM 186 CD1 PHE A 13 7.637 6.645 9.369 1.00 0.00 C ATOM 187 CD2 PHE A 13 5.590 5.451 9.161 1.00 0.00 C ATOM 188 CE1 PHE A 13 7.316 6.971 10.667 1.00 0.00 C ATOM 189 CE2 PHE A 13 5.265 5.773 10.450 1.00 0.00 C ATOM 190 CZ PHE A 13 6.123 6.532 11.206 1.00 0.00 C ATOM 0 H PHE A 13 4.853 6.174 5.389 1.00 0.00 H new ATOM 0 HA PHE A 13 7.246 7.520 6.346 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.614 4.589 6.942 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.192 5.324 7.141 1.00 0.00 H new ATOM 0 HD1 PHE A 13 8.569 6.988 8.946 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.910 4.852 8.573 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.993 7.567 11.261 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.333 5.430 10.873 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.865 6.786 12.223 1.00 0.00 H new ATOM 200 N PRO A 14 8.506 6.200 4.433 1.00 0.00 N ATOM 201 CA PRO A 14 9.102 5.506 3.308 1.00 0.00 C ATOM 202 C PRO A 14 9.329 4.036 3.684 1.00 0.00 C ATOM 203 O PRO A 14 9.667 3.725 4.833 1.00 0.00 O ATOM 204 CB PRO A 14 10.458 6.215 3.110 1.00 0.00 C ATOM 205 CG PRO A 14 10.369 7.464 3.920 1.00 0.00 C ATOM 206 CD PRO A 14 9.447 7.149 5.052 1.00 0.00 C ATOM 0 HA PRO A 14 8.483 5.526 2.411 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.283 5.587 3.445 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.635 6.440 2.058 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.351 7.763 4.287 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.986 8.291 3.322 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.975 6.706 5.896 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.941 8.040 5.425 1.00 0.00 H new ATOM 214 N TYR A 15 9.145 3.155 2.754 1.00 0.00 N ATOM 215 CA TYR A 15 9.325 1.754 2.995 1.00 0.00 C ATOM 216 C TYR A 15 10.106 1.152 1.860 1.00 0.00 C ATOM 217 O TYR A 15 9.760 1.330 0.692 1.00 0.00 O ATOM 218 CB TYR A 15 7.985 1.045 3.167 1.00 0.00 C ATOM 219 CG TYR A 15 8.103 -0.431 3.482 1.00 0.00 C ATOM 220 CD1 TYR A 15 8.542 -0.854 4.726 1.00 0.00 C ATOM 221 CD2 TYR A 15 7.759 -1.398 2.545 1.00 0.00 C ATOM 222 CE1 TYR A 15 8.638 -2.193 5.032 1.00 0.00 C ATOM 223 CE2 TYR A 15 7.856 -2.742 2.841 1.00 0.00 C ATOM 224 CZ TYR A 15 8.297 -3.132 4.090 1.00 0.00 C ATOM 225 OH TYR A 15 8.374 -4.468 4.410 1.00 0.00 O ATOM 0 H TYR A 15 8.864 3.385 1.801 1.00 0.00 H new ATOM 0 HA TYR A 15 9.880 1.625 3.924 1.00 0.00 H new ATOM 0 HB2 TYR A 15 7.428 1.533 3.967 1.00 0.00 H new ATOM 0 HB3 TYR A 15 7.403 1.165 2.254 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.814 -0.120 5.470 1.00 0.00 H new ATOM 0 HD2 TYR A 15 7.410 -1.093 1.570 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.980 -2.503 6.008 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.589 -3.483 2.102 1.00 0.00 H new ATOM 0 HH TYR A 15 8.507 -4.993 3.593 1.00 0.00 H new ATOM 235 N THR A 16 11.151 0.462 2.197 1.00 0.00 N ATOM 236 CA THR A 16 12.020 -0.120 1.226 1.00 0.00 C ATOM 237 C THR A 16 11.598 -1.564 0.932 1.00 0.00 C ATOM 238 O THR A 16 11.611 -2.417 1.831 1.00 0.00 O ATOM 239 CB THR A 16 13.462 -0.095 1.765 1.00 0.00 C ATOM 240 OG1 THR A 16 13.725 1.220 2.296 1.00 0.00 O ATOM 241 CG2 THR A 16 14.465 -0.400 0.655 1.00 0.00 C ATOM 0 H THR A 16 11.426 0.286 3.163 1.00 0.00 H new ATOM 0 HA THR A 16 11.962 0.452 0.300 1.00 0.00 H new ATOM 0 HB THR A 16 13.568 -0.855 2.539 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.640 1.255 2.646 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.476 -0.376 1.062 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.263 -1.389 0.243 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.373 0.347 -0.133 1.00 0.00 H new ATOM 249 N GLY A 17 11.186 -1.821 -0.290 1.00 0.00 N ATOM 250 CA GLY A 17 10.868 -3.156 -0.684 1.00 0.00 C ATOM 251 C GLY A 17 12.115 -3.821 -1.179 1.00 0.00 C ATOM 252 O GLY A 17 12.735 -3.361 -2.138 1.00 0.00 O ATOM 0 H GLY A 17 11.067 -1.118 -1.019 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.453 -3.710 0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.108 -3.148 -1.465 1.00 0.00 H new ATOM 256 N THR A 18 12.502 -4.861 -0.522 1.00 0.00 N ATOM 257 CA THR A 18 13.721 -5.555 -0.836 1.00 0.00 C ATOM 258 C THR A 18 13.401 -6.868 -1.515 1.00 0.00 C ATOM 259 O THR A 18 14.283 -7.596 -1.979 1.00 0.00 O ATOM 260 CB THR A 18 14.541 -5.793 0.447 1.00 0.00 C ATOM 261 OG1 THR A 18 13.721 -6.451 1.434 1.00 0.00 O ATOM 262 CG2 THR A 18 15.033 -4.473 1.006 1.00 0.00 C ATOM 0 H THR A 18 11.981 -5.264 0.257 1.00 0.00 H new ATOM 0 HA THR A 18 14.317 -4.946 -1.516 1.00 0.00 H new ATOM 0 HB THR A 18 15.398 -6.421 0.203 1.00 0.00 H new ATOM 0 HG1 THR A 18 14.246 -6.602 2.248 1.00 0.00 H new ATOM 0 HG21 THR A 18 15.611 -4.654 1.912 1.00 0.00 H new ATOM 0 HG22 THR A 18 15.663 -3.977 0.267 1.00 0.00 H new ATOM 0 HG23 THR A 18 14.180 -3.837 1.241 1.00 0.00 H new ATOM 270 N ASN A 19 12.139 -7.172 -1.542 1.00 0.00 N ATOM 271 CA ASN A 19 11.637 -8.351 -2.186 1.00 0.00 C ATOM 272 C ASN A 19 10.908 -7.898 -3.421 1.00 0.00 C ATOM 273 O ASN A 19 10.355 -6.808 -3.432 1.00 0.00 O ATOM 274 CB ASN A 19 10.689 -9.118 -1.249 1.00 0.00 C ATOM 275 CG ASN A 19 11.356 -9.569 0.043 1.00 0.00 C ATOM 276 OD1 ASN A 19 11.890 -10.671 0.131 1.00 0.00 O ATOM 277 ND2 ASN A 19 11.358 -8.721 1.040 1.00 0.00 N ATOM 0 H ASN A 19 11.415 -6.598 -1.110 1.00 0.00 H new ATOM 0 HA ASN A 19 12.451 -9.028 -2.443 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.836 -8.484 -1.007 1.00 0.00 H new ATOM 0 HB3 ASN A 19 10.299 -9.991 -1.773 1.00 0.00 H new ATOM 0 HD21 ASN A 19 11.811 -8.969 1.919 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.906 -7.812 0.938 1.00 0.00 H new ATOM 284 N GLU A 20 10.886 -8.712 -4.446 1.00 0.00 N ATOM 285 CA GLU A 20 10.281 -8.322 -5.725 1.00 0.00 C ATOM 286 C GLU A 20 8.764 -8.206 -5.635 1.00 0.00 C ATOM 287 O GLU A 20 8.139 -7.503 -6.411 1.00 0.00 O ATOM 288 CB GLU A 20 10.672 -9.301 -6.814 1.00 0.00 C ATOM 289 CG GLU A 20 12.167 -9.382 -7.036 1.00 0.00 C ATOM 290 CD GLU A 20 12.535 -10.352 -8.114 1.00 0.00 C ATOM 291 OE1 GLU A 20 12.445 -9.989 -9.319 1.00 0.00 O ATOM 292 OE2 GLU A 20 12.926 -11.493 -7.795 1.00 0.00 O ATOM 0 H GLU A 20 11.277 -9.654 -4.434 1.00 0.00 H new ATOM 0 HA GLU A 20 10.666 -7.333 -5.976 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.296 -10.291 -6.556 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.188 -9.009 -7.746 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.546 -8.394 -7.296 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.654 -9.676 -6.106 1.00 0.00 H new ATOM 299 N ASP A 21 8.190 -8.880 -4.672 1.00 0.00 N ATOM 300 CA ASP A 21 6.742 -8.869 -4.468 1.00 0.00 C ATOM 301 C ASP A 21 6.364 -7.789 -3.435 1.00 0.00 C ATOM 302 O ASP A 21 5.188 -7.496 -3.185 1.00 0.00 O ATOM 303 CB ASP A 21 6.295 -10.275 -4.032 1.00 0.00 C ATOM 304 CG ASP A 21 4.806 -10.430 -3.805 1.00 0.00 C ATOM 305 OD1 ASP A 21 4.006 -10.100 -4.708 1.00 0.00 O ATOM 306 OD2 ASP A 21 4.422 -10.918 -2.723 1.00 0.00 O ATOM 0 H ASP A 21 8.701 -9.455 -4.002 1.00 0.00 H new ATOM 0 HA ASP A 21 6.225 -8.618 -5.394 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.608 -10.991 -4.791 1.00 0.00 H new ATOM 0 HB3 ASP A 21 6.817 -10.537 -3.112 1.00 0.00 H new ATOM 311 N GLU A 22 7.388 -7.146 -2.918 1.00 0.00 N ATOM 312 CA GLU A 22 7.264 -6.133 -1.896 1.00 0.00 C ATOM 313 C GLU A 22 7.447 -4.759 -2.543 1.00 0.00 C ATOM 314 O GLU A 22 8.412 -4.529 -3.279 1.00 0.00 O ATOM 315 CB GLU A 22 8.339 -6.395 -0.849 1.00 0.00 C ATOM 316 CG GLU A 22 8.350 -5.496 0.358 1.00 0.00 C ATOM 317 CD GLU A 22 9.482 -5.870 1.285 1.00 0.00 C ATOM 318 OE1 GLU A 22 10.601 -6.107 0.802 1.00 0.00 O ATOM 319 OE2 GLU A 22 9.286 -5.958 2.503 1.00 0.00 O ATOM 0 H GLU A 22 8.352 -7.318 -3.204 1.00 0.00 H new ATOM 0 HA GLU A 22 6.284 -6.160 -1.419 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.233 -7.424 -0.504 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.311 -6.321 -1.336 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.457 -4.458 0.044 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.399 -5.574 0.885 1.00 0.00 H new ATOM 326 N LEU A 23 6.507 -3.882 -2.313 1.00 0.00 N ATOM 327 CA LEU A 23 6.520 -2.540 -2.910 1.00 0.00 C ATOM 328 C LEU A 23 7.345 -1.529 -2.126 1.00 0.00 C ATOM 329 O LEU A 23 7.278 -1.459 -0.898 1.00 0.00 O ATOM 330 CB LEU A 23 5.082 -2.032 -3.115 1.00 0.00 C ATOM 331 CG LEU A 23 4.381 -2.389 -4.428 1.00 0.00 C ATOM 332 CD1 LEU A 23 4.706 -3.775 -4.857 1.00 0.00 C ATOM 333 CD2 LEU A 23 2.890 -2.200 -4.249 1.00 0.00 C ATOM 0 H LEU A 23 5.704 -4.061 -1.710 1.00 0.00 H new ATOM 0 HA LEU A 23 7.013 -2.639 -3.877 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.472 -2.412 -2.295 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.094 -0.946 -3.026 1.00 0.00 H new ATOM 0 HG LEU A 23 4.736 -1.728 -5.219 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.192 -3.996 -5.792 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.782 -3.868 -5.003 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.382 -4.479 -4.090 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.377 -2.451 -5.178 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.534 -2.851 -3.451 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.683 -1.162 -3.990 1.00 0.00 H new ATOM 345 N THR A 24 8.120 -0.768 -2.855 1.00 0.00 N ATOM 346 CA THR A 24 8.925 0.289 -2.319 1.00 0.00 C ATOM 347 C THR A 24 8.171 1.611 -2.467 1.00 0.00 C ATOM 348 O THR A 24 7.741 1.968 -3.574 1.00 0.00 O ATOM 349 CB THR A 24 10.257 0.378 -3.104 1.00 0.00 C ATOM 350 OG1 THR A 24 10.904 -0.901 -3.087 1.00 0.00 O ATOM 351 CG2 THR A 24 11.193 1.422 -2.500 1.00 0.00 C ATOM 0 H THR A 24 8.208 -0.873 -3.866 1.00 0.00 H new ATOM 0 HA THR A 24 9.135 0.091 -1.268 1.00 0.00 H new ATOM 0 HB THR A 24 10.028 0.676 -4.127 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.747 -0.848 -3.584 1.00 0.00 H new ATOM 0 HG21 THR A 24 12.118 1.458 -3.076 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.712 2.400 -2.525 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.418 1.155 -1.468 1.00 0.00 H new ATOM 359 N PHE A 25 7.962 2.294 -1.376 1.00 0.00 N ATOM 360 CA PHE A 25 7.315 3.575 -1.407 1.00 0.00 C ATOM 361 C PHE A 25 8.041 4.588 -0.572 1.00 0.00 C ATOM 362 O PHE A 25 8.818 4.244 0.309 1.00 0.00 O ATOM 363 CB PHE A 25 5.814 3.511 -1.069 1.00 0.00 C ATOM 364 CG PHE A 25 5.435 2.804 0.195 1.00 0.00 C ATOM 365 CD1 PHE A 25 5.180 1.448 0.177 1.00 0.00 C ATOM 366 CD2 PHE A 25 5.291 3.492 1.387 1.00 0.00 C ATOM 367 CE1 PHE A 25 4.790 0.791 1.313 1.00 0.00 C ATOM 368 CE2 PHE A 25 4.904 2.837 2.537 1.00 0.00 C ATOM 369 CZ PHE A 25 4.651 1.479 2.497 1.00 0.00 C ATOM 0 H PHE A 25 8.234 1.980 -0.445 1.00 0.00 H new ATOM 0 HA PHE A 25 7.367 3.911 -2.443 1.00 0.00 H new ATOM 0 HB2 PHE A 25 5.435 4.531 -1.014 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.300 3.024 -1.898 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.290 0.898 -0.746 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.484 4.554 1.417 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.591 -0.270 1.280 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.799 3.382 3.463 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.345 0.959 3.393 1.00 0.00 H new ATOM 379 N ARG A 26 7.790 5.819 -0.856 1.00 0.00 N ATOM 380 CA ARG A 26 8.397 6.921 -0.166 1.00 0.00 C ATOM 381 C ARG A 26 7.306 7.711 0.518 1.00 0.00 C ATOM 382 O ARG A 26 6.129 7.432 0.300 1.00 0.00 O ATOM 383 CB ARG A 26 9.161 7.786 -1.164 1.00 0.00 C ATOM 384 CG ARG A 26 8.304 8.333 -2.290 1.00 0.00 C ATOM 385 CD ARG A 26 9.141 9.040 -3.321 1.00 0.00 C ATOM 386 NE ARG A 26 10.110 8.131 -3.936 1.00 0.00 N ATOM 387 CZ ARG A 26 10.876 8.410 -4.992 1.00 0.00 C ATOM 388 NH1 ARG A 26 10.778 9.586 -5.608 1.00 0.00 N ATOM 389 NH2 ARG A 26 11.732 7.501 -5.432 1.00 0.00 N ATOM 0 H ARG A 26 7.142 6.102 -1.591 1.00 0.00 H new ATOM 0 HA ARG A 26 9.105 6.567 0.583 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.618 8.620 -0.631 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.973 7.198 -1.592 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.755 7.518 -2.761 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.564 9.023 -1.884 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.494 9.460 -4.091 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.666 9.874 -2.856 1.00 0.00 H new ATOM 0 HE ARG A 26 10.208 7.204 -3.521 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.113 10.283 -5.273 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.368 9.790 -6.415 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.801 6.597 -4.964 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.322 7.704 -6.239 1.00 0.00 H new ATOM 403 N GLU A 27 7.673 8.690 1.310 1.00 0.00 N ATOM 404 CA GLU A 27 6.683 9.500 1.990 1.00 0.00 C ATOM 405 C GLU A 27 6.128 10.505 0.991 1.00 0.00 C ATOM 406 O GLU A 27 6.870 11.006 0.130 1.00 0.00 O ATOM 407 CB GLU A 27 7.297 10.241 3.186 1.00 0.00 C ATOM 408 CG GLU A 27 6.271 10.980 4.039 1.00 0.00 C ATOM 409 CD GLU A 27 6.895 11.917 5.038 1.00 0.00 C ATOM 410 OE1 GLU A 27 7.105 13.097 4.698 1.00 0.00 O ATOM 411 OE2 GLU A 27 7.176 11.504 6.180 1.00 0.00 O ATOM 0 H GLU A 27 8.642 8.946 1.501 1.00 0.00 H new ATOM 0 HA GLU A 27 5.891 8.856 2.372 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.829 9.525 3.812 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.035 10.955 2.820 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.605 11.545 3.387 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.656 10.252 4.568 1.00 0.00 H new ATOM 418 N GLY A 28 4.852 10.765 1.068 1.00 0.00 N ATOM 419 CA GLY A 28 4.246 11.713 0.174 1.00 0.00 C ATOM 420 C GLY A 28 3.532 11.050 -0.973 1.00 0.00 C ATOM 421 O GLY A 28 3.121 11.717 -1.923 1.00 0.00 O ATOM 0 H GLY A 28 4.214 10.336 1.738 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.540 12.330 0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.014 12.380 -0.217 1.00 0.00 H new ATOM 425 N GLU A 29 3.348 9.760 -0.891 1.00 0.00 N ATOM 426 CA GLU A 29 2.705 9.027 -1.954 1.00 0.00 C ATOM 427 C GLU A 29 1.290 8.618 -1.597 1.00 0.00 C ATOM 428 O GLU A 29 0.959 8.376 -0.424 1.00 0.00 O ATOM 429 CB GLU A 29 3.518 7.792 -2.350 1.00 0.00 C ATOM 430 CG GLU A 29 4.830 8.102 -3.048 1.00 0.00 C ATOM 431 CD GLU A 29 4.630 8.802 -4.371 1.00 0.00 C ATOM 432 OE1 GLU A 29 4.144 8.160 -5.334 1.00 0.00 O ATOM 433 OE2 GLU A 29 4.969 9.989 -4.494 1.00 0.00 O ATOM 0 H GLU A 29 3.635 9.190 -0.095 1.00 0.00 H new ATOM 0 HA GLU A 29 2.653 9.705 -2.806 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.726 7.207 -1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.911 7.167 -3.005 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.444 8.727 -2.399 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.379 7.175 -3.211 1.00 0.00 H new ATOM 440 N ILE A 30 0.463 8.583 -2.602 1.00 0.00 N ATOM 441 CA ILE A 30 -0.879 8.082 -2.497 1.00 0.00 C ATOM 442 C ILE A 30 -0.856 6.694 -3.116 1.00 0.00 C ATOM 443 O ILE A 30 -0.362 6.523 -4.241 1.00 0.00 O ATOM 444 CB ILE A 30 -1.895 8.982 -3.270 1.00 0.00 C ATOM 445 CG1 ILE A 30 -1.888 10.428 -2.725 1.00 0.00 C ATOM 446 CG2 ILE A 30 -3.311 8.396 -3.222 1.00 0.00 C ATOM 447 CD1 ILE A 30 -2.300 10.560 -1.266 1.00 0.00 C ATOM 0 H ILE A 30 0.707 8.909 -3.537 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.198 8.069 -1.455 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.577 9.009 -4.312 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.887 10.842 -2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.558 11.035 -3.334 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.993 9.047 -3.769 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.311 7.406 -3.677 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -3.638 8.318 -2.185 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.265 11.609 -0.972 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.314 10.181 -1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.616 9.985 -0.641 1.00 0.00 H new ATOM 459 N ILE A 31 -1.336 5.728 -2.406 1.00 0.00 N ATOM 460 CA ILE A 31 -1.297 4.367 -2.865 1.00 0.00 C ATOM 461 C ILE A 31 -2.713 3.895 -3.091 1.00 0.00 C ATOM 462 O ILE A 31 -3.602 4.131 -2.246 1.00 0.00 O ATOM 463 CB ILE A 31 -0.587 3.426 -1.835 1.00 0.00 C ATOM 464 CG1 ILE A 31 0.830 3.934 -1.515 1.00 0.00 C ATOM 465 CG2 ILE A 31 -0.529 1.983 -2.358 1.00 0.00 C ATOM 466 CD1 ILE A 31 1.560 3.110 -0.469 1.00 0.00 C ATOM 0 H ILE A 31 -1.768 5.853 -1.490 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.724 4.330 -3.792 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.174 3.436 -0.916 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.418 3.941 -2.433 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.766 4.966 -1.170 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.031 1.350 -1.624 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.541 1.616 -2.527 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.027 1.958 -3.295 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.551 3.532 -0.300 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.996 3.123 0.463 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.658 2.082 -0.819 1.00 0.00 H new ATOM 478 N HIS A 32 -2.923 3.244 -4.194 1.00 0.00 N ATOM 479 CA HIS A 32 -4.214 2.733 -4.549 1.00 0.00 C ATOM 480 C HIS A 32 -4.330 1.335 -3.977 1.00 0.00 C ATOM 481 O HIS A 32 -3.543 0.465 -4.297 1.00 0.00 O ATOM 482 CB HIS A 32 -4.359 2.743 -6.086 1.00 0.00 C ATOM 483 CG HIS A 32 -5.632 2.155 -6.627 1.00 0.00 C ATOM 484 ND1 HIS A 32 -5.713 1.510 -7.836 1.00 0.00 N ATOM 485 CD2 HIS A 32 -6.888 2.139 -6.112 1.00 0.00 C ATOM 486 CE1 HIS A 32 -6.973 1.127 -8.013 1.00 0.00 C ATOM 487 NE2 HIS A 32 -7.731 1.487 -6.994 1.00 0.00 N ATOM 0 H HIS A 32 -2.195 3.050 -4.882 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.017 3.348 -4.142 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -4.281 3.773 -6.433 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.518 2.198 -6.515 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -4.942 1.352 -8.484 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.182 2.567 -5.165 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -7.331 0.590 -8.879 1.00 0.00 H new ATOM 495 N LEU A 33 -5.274 1.152 -3.112 1.00 0.00 N ATOM 496 CA LEU A 33 -5.458 -0.089 -2.421 1.00 0.00 C ATOM 497 C LEU A 33 -6.215 -1.043 -3.337 1.00 0.00 C ATOM 498 O LEU A 33 -7.295 -0.721 -3.832 1.00 0.00 O ATOM 499 CB LEU A 33 -6.216 0.199 -1.106 1.00 0.00 C ATOM 500 CG LEU A 33 -6.263 -0.884 -0.017 1.00 0.00 C ATOM 501 CD1 LEU A 33 -6.856 -0.284 1.239 1.00 0.00 C ATOM 502 CD2 LEU A 33 -7.107 -2.066 -0.434 1.00 0.00 C ATOM 0 H LEU A 33 -5.952 1.871 -2.859 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.509 -0.560 -2.164 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.776 1.092 -0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.245 0.447 -1.367 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.246 -1.237 0.154 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.895 -1.042 2.021 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.237 0.549 1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.864 0.074 1.030 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.113 -2.808 0.364 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -8.127 -1.734 -0.629 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.690 -2.510 -1.338 1.00 0.00 H new ATOM 514 N ILE A 34 -5.630 -2.194 -3.568 1.00 0.00 N ATOM 515 CA ILE A 34 -6.200 -3.185 -4.449 1.00 0.00 C ATOM 516 C ILE A 34 -6.932 -4.244 -3.634 1.00 0.00 C ATOM 517 O ILE A 34 -8.065 -4.608 -3.945 1.00 0.00 O ATOM 518 CB ILE A 34 -5.086 -3.842 -5.336 1.00 0.00 C ATOM 519 CG1 ILE A 34 -4.415 -2.794 -6.245 1.00 0.00 C ATOM 520 CG2 ILE A 34 -5.616 -5.005 -6.170 1.00 0.00 C ATOM 521 CD1 ILE A 34 -5.357 -2.110 -7.225 1.00 0.00 C ATOM 0 H ILE A 34 -4.742 -2.471 -3.149 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.914 -2.696 -5.112 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.340 -4.246 -4.652 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.949 -2.034 -5.618 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.616 -3.278 -6.807 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.805 -5.425 -6.766 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.016 -5.774 -5.509 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.405 -4.648 -6.832 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.799 -1.389 -7.823 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.805 -2.857 -7.881 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.143 -1.593 -6.674 1.00 0.00 H new ATOM 533 N SER A 35 -6.286 -4.733 -2.593 1.00 0.00 N ATOM 534 CA SER A 35 -6.864 -5.744 -1.734 1.00 0.00 C ATOM 535 C SER A 35 -6.254 -5.641 -0.340 1.00 0.00 C ATOM 536 O SER A 35 -5.039 -5.659 -0.199 1.00 0.00 O ATOM 537 CB SER A 35 -6.574 -7.144 -2.304 1.00 0.00 C ATOM 538 OG SER A 35 -7.005 -7.254 -3.652 1.00 0.00 O ATOM 0 H SER A 35 -5.348 -4.440 -2.321 1.00 0.00 H new ATOM 0 HA SER A 35 -7.941 -5.588 -1.680 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.505 -7.348 -2.244 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.077 -7.897 -1.697 1.00 0.00 H new ATOM 0 HG SER A 35 -6.806 -8.153 -3.987 1.00 0.00 H new ATOM 544 N LYS A 36 -7.077 -5.492 0.675 1.00 0.00 N ATOM 545 CA LYS A 36 -6.580 -5.498 2.048 1.00 0.00 C ATOM 546 C LYS A 36 -6.252 -6.921 2.472 1.00 0.00 C ATOM 547 O LYS A 36 -5.431 -7.146 3.346 1.00 0.00 O ATOM 548 CB LYS A 36 -7.612 -4.925 3.020 1.00 0.00 C ATOM 549 CG LYS A 36 -7.890 -3.450 2.898 1.00 0.00 C ATOM 550 CD LYS A 36 -9.015 -3.033 3.820 1.00 0.00 C ATOM 551 CE LYS A 36 -9.370 -1.582 3.613 1.00 0.00 C ATOM 552 NZ LYS A 36 -10.410 -1.094 4.547 1.00 0.00 N ATOM 0 H LYS A 36 -8.085 -5.366 0.585 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.686 -4.875 2.077 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.550 -5.463 2.882 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.275 -5.128 4.037 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.989 -2.885 3.139 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.151 -3.209 1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.891 -3.656 3.637 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.720 -3.195 4.857 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.472 -0.975 3.731 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.717 -1.443 2.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.217 -0.102 4.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.344 -1.163 4.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.401 -1.674 5.410 1.00 0.00 H new ATOM 566 N GLU A 37 -6.902 -7.875 1.849 1.00 0.00 N ATOM 567 CA GLU A 37 -6.715 -9.241 2.198 1.00 0.00 C ATOM 568 C GLU A 37 -5.607 -9.844 1.367 1.00 0.00 C ATOM 569 O GLU A 37 -5.661 -9.828 0.130 1.00 0.00 O ATOM 570 CB GLU A 37 -8.014 -10.033 2.027 1.00 0.00 C ATOM 571 CG GLU A 37 -7.909 -11.468 2.517 1.00 0.00 C ATOM 572 CD GLU A 37 -7.457 -11.521 3.951 1.00 0.00 C ATOM 573 OE1 GLU A 37 -8.302 -11.460 4.852 1.00 0.00 O ATOM 574 OE2 GLU A 37 -6.241 -11.571 4.200 1.00 0.00 O ATOM 0 H GLU A 37 -7.568 -7.716 1.093 1.00 0.00 H new ATOM 0 HA GLU A 37 -6.430 -9.292 3.249 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -8.814 -9.528 2.569 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.295 -10.035 0.974 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.877 -11.960 2.419 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -7.207 -12.018 1.891 1.00 0.00 H new ATOM 581 N THR A 38 -4.607 -10.334 2.036 1.00 0.00 N ATOM 582 CA THR A 38 -3.493 -10.979 1.394 1.00 0.00 C ATOM 583 C THR A 38 -3.328 -12.393 1.923 1.00 0.00 C ATOM 584 O THR A 38 -2.468 -13.157 1.460 1.00 0.00 O ATOM 585 CB THR A 38 -2.203 -10.185 1.633 1.00 0.00 C ATOM 586 OG1 THR A 38 -2.084 -9.895 3.039 1.00 0.00 O ATOM 587 CG2 THR A 38 -2.200 -8.896 0.834 1.00 0.00 C ATOM 0 H THR A 38 -4.537 -10.299 3.053 1.00 0.00 H new ATOM 0 HA THR A 38 -3.691 -11.019 0.323 1.00 0.00 H new ATOM 0 HB THR A 38 -1.354 -10.784 1.304 1.00 0.00 H new ATOM 0 HG1 THR A 38 -2.239 -8.939 3.190 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.274 -8.353 1.023 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.276 -9.126 -0.229 1.00 0.00 H new ATOM 0 HG23 THR A 38 -3.048 -8.281 1.133 1.00 0.00 H new ATOM 595 N GLY A 39 -4.162 -12.744 2.867 1.00 0.00 N ATOM 596 CA GLY A 39 -4.065 -14.034 3.500 1.00 0.00 C ATOM 597 C GLY A 39 -3.494 -13.912 4.893 1.00 0.00 C ATOM 598 O GLY A 39 -3.452 -14.892 5.659 1.00 0.00 O ATOM 0 H GLY A 39 -4.917 -12.154 3.215 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.052 -14.495 3.547 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.434 -14.691 2.901 1.00 0.00 H new ATOM 602 N GLU A 40 -3.053 -12.716 5.220 1.00 0.00 N ATOM 603 CA GLU A 40 -2.496 -12.417 6.505 1.00 0.00 C ATOM 604 C GLU A 40 -2.872 -11.001 6.867 1.00 0.00 C ATOM 605 O GLU A 40 -2.756 -10.099 6.041 1.00 0.00 O ATOM 606 CB GLU A 40 -0.968 -12.556 6.471 1.00 0.00 C ATOM 607 CG GLU A 40 -0.299 -12.423 7.833 1.00 0.00 C ATOM 608 CD GLU A 40 -0.854 -13.403 8.840 1.00 0.00 C ATOM 609 OE1 GLU A 40 -0.513 -14.597 8.781 1.00 0.00 O ATOM 610 OE2 GLU A 40 -1.675 -13.002 9.687 1.00 0.00 O ATOM 0 H GLU A 40 -3.075 -11.918 4.585 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.886 -13.114 7.247 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.712 -13.527 6.046 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.560 -11.798 5.803 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.774 -12.583 7.726 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.434 -11.407 8.205 1.00 0.00 H new ATOM 617 N ALA A 41 -3.360 -10.811 8.064 1.00 0.00 N ATOM 618 CA ALA A 41 -3.702 -9.495 8.537 1.00 0.00 C ATOM 619 C ALA A 41 -2.421 -8.703 8.765 1.00 0.00 C ATOM 620 O ALA A 41 -1.489 -9.184 9.439 1.00 0.00 O ATOM 621 CB ALA A 41 -4.522 -9.590 9.815 1.00 0.00 C ATOM 0 H ALA A 41 -3.531 -11.559 8.736 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.310 -8.981 7.792 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.773 -8.588 10.161 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -5.438 -10.147 9.619 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.942 -10.104 10.582 1.00 0.00 H new ATOM 627 N GLY A 42 -2.342 -7.541 8.179 1.00 0.00 N ATOM 628 CA GLY A 42 -1.168 -6.719 8.322 1.00 0.00 C ATOM 629 C GLY A 42 -0.622 -6.292 6.984 1.00 0.00 C ATOM 630 O GLY A 42 -0.170 -5.145 6.811 1.00 0.00 O ATOM 0 H GLY A 42 -3.077 -7.139 7.596 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.411 -5.837 8.914 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.402 -7.269 8.869 1.00 0.00 H new ATOM 634 N TRP A 43 -0.674 -7.193 6.029 1.00 0.00 N ATOM 635 CA TRP A 43 -0.183 -6.911 4.707 1.00 0.00 C ATOM 636 C TRP A 43 -1.316 -6.544 3.793 1.00 0.00 C ATOM 637 O TRP A 43 -2.310 -7.265 3.700 1.00 0.00 O ATOM 638 CB TRP A 43 0.582 -8.101 4.124 1.00 0.00 C ATOM 639 CG TRP A 43 1.885 -8.384 4.800 1.00 0.00 C ATOM 640 CD1 TRP A 43 2.081 -9.109 5.934 1.00 0.00 C ATOM 641 CD2 TRP A 43 3.182 -7.959 4.360 1.00 0.00 C ATOM 642 NE1 TRP A 43 3.417 -9.158 6.228 1.00 0.00 N ATOM 643 CE2 TRP A 43 4.115 -8.457 5.282 1.00 0.00 C ATOM 644 CE3 TRP A 43 3.642 -7.206 3.279 1.00 0.00 C ATOM 645 CZ2 TRP A 43 5.483 -8.228 5.156 1.00 0.00 C ATOM 646 CZ3 TRP A 43 4.999 -6.976 3.154 1.00 0.00 C ATOM 647 CH2 TRP A 43 5.905 -7.486 4.089 1.00 0.00 C ATOM 0 H TRP A 43 -1.055 -8.132 6.149 1.00 0.00 H new ATOM 0 HA TRP A 43 0.505 -6.069 4.788 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.047 -8.989 4.187 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.767 -7.916 3.066 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.300 -9.576 6.515 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.828 -9.641 7.027 1.00 0.00 H new ATOM 0 HE3 TRP A 43 2.949 -6.809 2.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.185 -8.623 5.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.365 -6.394 2.322 1.00 0.00 H new ATOM 0 HH2 TRP A 43 6.960 -7.289 3.965 1.00 0.00 H new ATOM 658 N TRP A 44 -1.173 -5.436 3.147 1.00 0.00 N ATOM 659 CA TRP A 44 -2.115 -4.968 2.175 1.00 0.00 C ATOM 660 C TRP A 44 -1.507 -5.082 0.811 1.00 0.00 C ATOM 661 O TRP A 44 -0.285 -5.075 0.668 1.00 0.00 O ATOM 662 CB TRP A 44 -2.526 -3.518 2.440 1.00 0.00 C ATOM 663 CG TRP A 44 -3.547 -3.348 3.519 1.00 0.00 C ATOM 664 CD1 TRP A 44 -4.092 -4.322 4.300 1.00 0.00 C ATOM 665 CD2 TRP A 44 -4.171 -2.126 3.910 1.00 0.00 C ATOM 666 NE1 TRP A 44 -5.027 -3.784 5.137 1.00 0.00 N ATOM 667 CE2 TRP A 44 -5.090 -2.435 4.926 1.00 0.00 C ATOM 668 CE3 TRP A 44 -4.041 -0.795 3.499 1.00 0.00 C ATOM 669 CZ2 TRP A 44 -5.880 -1.470 5.532 1.00 0.00 C ATOM 670 CZ3 TRP A 44 -4.828 0.162 4.105 1.00 0.00 C ATOM 671 CH2 TRP A 44 -5.736 -0.184 5.111 1.00 0.00 C ATOM 0 H TRP A 44 -0.378 -4.811 3.281 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.013 -5.583 2.241 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.638 -2.945 2.705 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.917 -3.091 1.517 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.824 -5.367 4.263 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.588 -4.305 5.811 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.340 -0.523 2.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -6.584 -1.729 6.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -4.742 1.194 3.798 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.338 0.589 5.565 1.00 0.00 H new ATOM 682 N LYS A 45 -2.333 -5.213 -0.173 1.00 0.00 N ATOM 683 CA LYS A 45 -1.890 -5.307 -1.524 1.00 0.00 C ATOM 684 C LYS A 45 -2.397 -4.060 -2.224 1.00 0.00 C ATOM 685 O LYS A 45 -3.603 -3.742 -2.166 1.00 0.00 O ATOM 686 CB LYS A 45 -2.486 -6.589 -2.126 1.00 0.00 C ATOM 687 CG LYS A 45 -1.972 -7.041 -3.487 1.00 0.00 C ATOM 688 CD LYS A 45 -2.582 -8.406 -3.806 1.00 0.00 C ATOM 689 CE LYS A 45 -2.039 -9.049 -5.078 1.00 0.00 C ATOM 690 NZ LYS A 45 -2.372 -8.297 -6.288 1.00 0.00 N ATOM 0 H LYS A 45 -3.346 -5.258 -0.061 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.806 -5.363 -1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.318 -7.401 -1.418 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.565 -6.452 -2.204 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.243 -6.316 -4.254 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.884 -7.105 -3.479 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.402 -9.078 -2.967 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.662 -8.296 -3.900 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.955 -9.138 -4.999 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.436 -10.060 -5.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.749 -8.946 -7.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.087 -7.576 -6.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.517 -7.833 -6.655 1.00 0.00 H new ATOM 704 N GLY A 46 -1.522 -3.377 -2.882 1.00 0.00 N ATOM 705 CA GLY A 46 -1.876 -2.132 -3.475 1.00 0.00 C ATOM 706 C GLY A 46 -1.100 -1.860 -4.711 1.00 0.00 C ATOM 707 O GLY A 46 -0.184 -2.601 -5.041 1.00 0.00 O ATOM 0 H GLY A 46 -0.553 -3.661 -3.023 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.941 -2.132 -3.709 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.707 -1.329 -2.758 1.00 0.00 H new ATOM 711 N GLU A 47 -1.460 -0.807 -5.371 1.00 0.00 N ATOM 712 CA GLU A 47 -0.891 -0.395 -6.615 1.00 0.00 C ATOM 713 C GLU A 47 -0.183 0.941 -6.436 1.00 0.00 C ATOM 714 O GLU A 47 -0.752 1.889 -5.863 1.00 0.00 O ATOM 715 CB GLU A 47 -2.020 -0.261 -7.629 1.00 0.00 C ATOM 716 CG GLU A 47 -1.623 0.241 -8.997 1.00 0.00 C ATOM 717 CD GLU A 47 -2.831 0.434 -9.869 1.00 0.00 C ATOM 718 OE1 GLU A 47 -3.622 1.373 -9.618 1.00 0.00 O ATOM 719 OE2 GLU A 47 -3.025 -0.351 -10.816 1.00 0.00 O ATOM 0 H GLU A 47 -2.194 -0.180 -5.042 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.162 -1.127 -6.964 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.496 -1.235 -7.745 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.772 0.414 -7.220 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.085 1.184 -8.901 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.941 -0.469 -9.465 1.00 0.00 H new ATOM 726 N LEU A 48 1.037 1.006 -6.900 1.00 0.00 N ATOM 727 CA LEU A 48 1.833 2.200 -6.849 1.00 0.00 C ATOM 728 C LEU A 48 2.869 2.146 -7.969 1.00 0.00 C ATOM 729 O LEU A 48 3.464 1.094 -8.215 1.00 0.00 O ATOM 730 CB LEU A 48 2.534 2.325 -5.496 1.00 0.00 C ATOM 731 CG LEU A 48 3.294 3.628 -5.261 1.00 0.00 C ATOM 732 CD1 LEU A 48 2.342 4.813 -5.217 1.00 0.00 C ATOM 733 CD2 LEU A 48 4.104 3.546 -3.996 1.00 0.00 C ATOM 0 H LEU A 48 1.513 0.214 -7.332 1.00 0.00 H new ATOM 0 HA LEU A 48 1.188 3.069 -6.977 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.788 2.215 -4.709 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.232 1.495 -5.392 1.00 0.00 H new ATOM 0 HG LEU A 48 3.977 3.778 -6.097 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.909 5.729 -5.048 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.808 4.886 -6.164 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.626 4.675 -4.407 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.639 4.484 -3.845 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.440 3.366 -3.150 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.820 2.728 -4.075 1.00 0.00 H new ATOM 745 N ASN A 49 3.038 3.264 -8.672 1.00 0.00 N ATOM 746 CA ASN A 49 4.002 3.413 -9.794 1.00 0.00 C ATOM 747 C ASN A 49 3.635 2.536 -10.972 1.00 0.00 C ATOM 748 O ASN A 49 4.445 2.323 -11.874 1.00 0.00 O ATOM 749 CB ASN A 49 5.471 3.133 -9.378 1.00 0.00 C ATOM 750 CG ASN A 49 6.033 4.154 -8.418 1.00 0.00 C ATOM 751 OD1 ASN A 49 6.017 3.845 -7.151 1.00 0.00 O flip ATOM 752 ND2 ASN A 49 6.541 5.201 -8.838 1.00 0.00 N flip ATOM 0 H ASN A 49 2.506 4.114 -8.486 1.00 0.00 H new ATOM 0 HA ASN A 49 3.934 4.459 -10.092 1.00 0.00 H new ATOM 0 HB2 ASN A 49 5.528 2.146 -8.920 1.00 0.00 H new ATOM 0 HB3 ASN A 49 6.094 3.106 -10.272 1.00 0.00 H new ATOM 0 HD21 ASN A 49 6.533 5.407 -9.837 1.00 0.00 H new ATOM 0 HD22 ASN A 49 6.967 5.859 -8.185 1.00 0.00 H new ATOM 759 N GLY A 50 2.410 2.055 -10.988 1.00 0.00 N ATOM 760 CA GLY A 50 1.985 1.164 -12.040 1.00 0.00 C ATOM 761 C GLY A 50 2.302 -0.286 -11.715 1.00 0.00 C ATOM 762 O GLY A 50 2.145 -1.176 -12.555 1.00 0.00 O ATOM 0 H GLY A 50 1.698 2.265 -10.289 1.00 0.00 H new ATOM 0 HA2 GLY A 50 0.912 1.275 -12.199 1.00 0.00 H new ATOM 0 HA3 GLY A 50 2.475 1.443 -12.973 1.00 0.00 H new ATOM 766 N LYS A 51 2.767 -0.524 -10.511 1.00 0.00 N ATOM 767 CA LYS A 51 3.052 -1.861 -10.044 1.00 0.00 C ATOM 768 C LYS A 51 2.113 -2.169 -8.922 1.00 0.00 C ATOM 769 O LYS A 51 1.627 -1.257 -8.271 1.00 0.00 O ATOM 770 CB LYS A 51 4.501 -2.030 -9.511 1.00 0.00 C ATOM 771 CG LYS A 51 5.638 -1.954 -10.529 1.00 0.00 C ATOM 772 CD LYS A 51 5.876 -0.554 -11.062 1.00 0.00 C ATOM 773 CE LYS A 51 7.058 -0.522 -12.013 1.00 0.00 C ATOM 774 NZ LYS A 51 8.319 -0.910 -11.342 1.00 0.00 N ATOM 0 H LYS A 51 2.959 0.206 -9.825 1.00 0.00 H new ATOM 0 HA LYS A 51 2.933 -2.534 -10.893 1.00 0.00 H new ATOM 0 HB2 LYS A 51 4.674 -1.263 -8.756 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.564 -2.994 -9.007 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.555 -2.320 -10.067 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.414 -2.619 -11.363 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.982 -0.201 -11.577 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.056 0.128 -10.231 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.870 -1.196 -12.849 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.162 0.480 -12.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.128 -0.591 -11.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 8.362 -0.467 -10.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.354 -1.944 -11.239 1.00 0.00 H new ATOM 788 N GLU A 52 1.850 -3.414 -8.693 1.00 0.00 N ATOM 789 CA GLU A 52 1.044 -3.791 -7.576 1.00 0.00 C ATOM 790 C GLU A 52 1.678 -4.941 -6.826 1.00 0.00 C ATOM 791 O GLU A 52 2.249 -5.857 -7.431 1.00 0.00 O ATOM 792 CB GLU A 52 -0.471 -3.977 -7.933 1.00 0.00 C ATOM 793 CG GLU A 52 -0.817 -4.949 -9.062 1.00 0.00 C ATOM 794 CD GLU A 52 -0.664 -6.397 -8.685 1.00 0.00 C ATOM 795 OE1 GLU A 52 -0.768 -6.718 -7.502 1.00 0.00 O ATOM 796 OE2 GLU A 52 -0.496 -7.254 -9.580 1.00 0.00 O ATOM 0 H GLU A 52 2.182 -4.190 -9.266 1.00 0.00 H new ATOM 0 HA GLU A 52 1.021 -2.955 -6.877 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.990 -4.308 -7.034 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -0.877 -3.000 -8.194 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -1.845 -4.772 -9.379 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -0.178 -4.737 -9.920 1.00 0.00 H new ATOM 803 N GLY A 53 1.635 -4.851 -5.531 1.00 0.00 N ATOM 804 CA GLY A 53 2.267 -5.812 -4.679 1.00 0.00 C ATOM 805 C GLY A 53 1.772 -5.696 -3.286 1.00 0.00 C ATOM 806 O GLY A 53 0.707 -5.125 -3.062 1.00 0.00 O ATOM 0 H GLY A 53 1.156 -4.102 -5.032 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.075 -6.817 -5.054 1.00 0.00 H new ATOM 0 HA3 GLY A 53 3.347 -5.665 -4.698 1.00 0.00 H new ATOM 810 N VAL A 54 2.553 -6.149 -2.343 1.00 0.00 N ATOM 811 CA VAL A 54 2.141 -6.128 -0.958 1.00 0.00 C ATOM 812 C VAL A 54 3.023 -5.220 -0.131 1.00 0.00 C ATOM 813 O VAL A 54 4.186 -4.945 -0.498 1.00 0.00 O ATOM 814 CB VAL A 54 2.078 -7.545 -0.314 1.00 0.00 C ATOM 815 CG1 VAL A 54 1.008 -8.393 -0.976 1.00 0.00 C ATOM 816 CG2 VAL A 54 3.428 -8.247 -0.383 1.00 0.00 C ATOM 0 H VAL A 54 3.481 -6.539 -2.505 1.00 0.00 H new ATOM 0 HA VAL A 54 1.126 -5.731 -0.960 1.00 0.00 H new ATOM 0 HB VAL A 54 1.818 -7.416 0.737 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.983 -9.378 -0.509 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.037 -7.911 -0.858 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.233 -8.500 -2.037 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.349 -9.233 0.075 1.00 0.00 H new ATOM 0 HG22 VAL A 54 3.730 -8.354 -1.425 1.00 0.00 H new ATOM 0 HG23 VAL A 54 4.173 -7.657 0.152 1.00 0.00 H new ATOM 826 N PHE A 55 2.455 -4.724 0.944 1.00 0.00 N ATOM 827 CA PHE A 55 3.128 -3.849 1.860 1.00 0.00 C ATOM 828 C PHE A 55 2.411 -3.894 3.218 1.00 0.00 C ATOM 829 O PHE A 55 1.207 -4.142 3.265 1.00 0.00 O ATOM 830 CB PHE A 55 3.138 -2.409 1.306 1.00 0.00 C ATOM 831 CG PHE A 55 1.777 -1.742 1.175 1.00 0.00 C ATOM 832 CD1 PHE A 55 0.993 -1.946 0.049 1.00 0.00 C ATOM 833 CD2 PHE A 55 1.297 -0.901 2.173 1.00 0.00 C ATOM 834 CE1 PHE A 55 -0.236 -1.332 -0.077 1.00 0.00 C ATOM 835 CE2 PHE A 55 0.067 -0.286 2.051 1.00 0.00 C ATOM 836 CZ PHE A 55 -0.701 -0.502 0.925 1.00 0.00 C ATOM 0 H PHE A 55 1.490 -4.926 1.207 1.00 0.00 H new ATOM 0 HA PHE A 55 4.160 -4.176 1.986 1.00 0.00 H new ATOM 0 HB2 PHE A 55 3.762 -1.794 1.955 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.612 -2.420 0.325 1.00 0.00 H new ATOM 0 HD1 PHE A 55 1.349 -2.593 -0.739 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.895 -0.727 3.056 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.835 -1.500 -0.960 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -0.294 0.363 2.835 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.664 -0.023 0.827 1.00 0.00 H new ATOM 846 N PRO A 56 3.123 -3.713 4.338 1.00 0.00 N ATOM 847 CA PRO A 56 2.488 -3.652 5.651 1.00 0.00 C ATOM 848 C PRO A 56 1.769 -2.309 5.830 1.00 0.00 C ATOM 849 O PRO A 56 2.337 -1.246 5.526 1.00 0.00 O ATOM 850 CB PRO A 56 3.667 -3.764 6.642 1.00 0.00 C ATOM 851 CG PRO A 56 4.857 -4.118 5.809 1.00 0.00 C ATOM 852 CD PRO A 56 4.580 -3.578 4.438 1.00 0.00 C ATOM 0 HA PRO A 56 1.740 -4.432 5.795 1.00 0.00 H new ATOM 0 HB2 PRO A 56 3.825 -2.825 7.172 1.00 0.00 H new ATOM 0 HB3 PRO A 56 3.475 -4.527 7.396 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.766 -3.682 6.223 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.005 -5.197 5.780 1.00 0.00 H new ATOM 0 HD2 PRO A 56 4.900 -2.541 4.337 1.00 0.00 H new ATOM 0 HD3 PRO A 56 5.095 -4.148 3.665 1.00 0.00 H new ATOM 860 N ASP A 57 0.548 -2.343 6.360 1.00 0.00 N ATOM 861 CA ASP A 57 -0.281 -1.115 6.505 1.00 0.00 C ATOM 862 C ASP A 57 0.285 -0.170 7.565 1.00 0.00 C ATOM 863 O ASP A 57 -0.160 0.951 7.700 1.00 0.00 O ATOM 864 CB ASP A 57 -1.751 -1.440 6.854 1.00 0.00 C ATOM 865 CG ASP A 57 -1.976 -1.816 8.314 1.00 0.00 C ATOM 866 OD1 ASP A 57 -1.678 -2.970 8.701 1.00 0.00 O ATOM 867 OD2 ASP A 57 -2.494 -0.971 9.092 1.00 0.00 O ATOM 0 H ASP A 57 0.100 -3.194 6.699 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.253 -0.622 5.533 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.370 -0.576 6.613 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.090 -2.261 6.222 1.00 0.00 H new ATOM 872 N ASN A 58 1.292 -0.623 8.276 1.00 0.00 N ATOM 873 CA ASN A 58 1.929 0.142 9.361 1.00 0.00 C ATOM 874 C ASN A 58 2.572 1.433 8.852 1.00 0.00 C ATOM 875 O ASN A 58 2.798 2.364 9.616 1.00 0.00 O ATOM 876 CB ASN A 58 3.026 -0.698 10.038 1.00 0.00 C ATOM 877 CG ASN A 58 2.528 -2.015 10.584 1.00 0.00 C ATOM 878 OD1 ASN A 58 2.502 -3.015 9.867 1.00 0.00 O ATOM 879 ND2 ASN A 58 2.145 -2.038 11.832 1.00 0.00 N ATOM 0 H ASN A 58 1.708 -1.542 8.127 1.00 0.00 H new ATOM 0 HA ASN A 58 1.140 0.391 10.070 1.00 0.00 H new ATOM 0 HB2 ASN A 58 3.821 -0.890 9.318 1.00 0.00 H new ATOM 0 HB3 ASN A 58 3.465 -0.120 10.851 1.00 0.00 H new ATOM 0 HD21 ASN A 58 1.809 -2.907 12.246 1.00 0.00 H new ATOM 0 HD22 ASN A 58 2.182 -1.187 12.393 1.00 0.00 H new ATOM 886 N PHE A 59 2.859 1.487 7.568 1.00 0.00 N ATOM 887 CA PHE A 59 3.587 2.610 7.009 1.00 0.00 C ATOM 888 C PHE A 59 2.693 3.529 6.172 1.00 0.00 C ATOM 889 O PHE A 59 3.186 4.446 5.502 1.00 0.00 O ATOM 890 CB PHE A 59 4.759 2.094 6.171 1.00 0.00 C ATOM 891 CG PHE A 59 5.703 1.205 6.939 1.00 0.00 C ATOM 892 CD1 PHE A 59 6.737 1.744 7.686 1.00 0.00 C ATOM 893 CD2 PHE A 59 5.546 -0.174 6.917 1.00 0.00 C ATOM 894 CE1 PHE A 59 7.591 0.929 8.397 1.00 0.00 C ATOM 895 CE2 PHE A 59 6.396 -0.991 7.629 1.00 0.00 C ATOM 896 CZ PHE A 59 7.420 -0.439 8.365 1.00 0.00 C ATOM 0 H PHE A 59 2.600 0.768 6.892 1.00 0.00 H new ATOM 0 HA PHE A 59 3.962 3.209 7.839 1.00 0.00 H new ATOM 0 HB2 PHE A 59 4.369 1.543 5.316 1.00 0.00 H new ATOM 0 HB3 PHE A 59 5.314 2.944 5.775 1.00 0.00 H new ATOM 0 HD1 PHE A 59 6.876 2.815 7.712 1.00 0.00 H new ATOM 0 HD2 PHE A 59 4.748 -0.611 6.335 1.00 0.00 H new ATOM 0 HE1 PHE A 59 8.393 1.361 8.978 1.00 0.00 H new ATOM 0 HE2 PHE A 59 6.259 -2.062 7.610 1.00 0.00 H new ATOM 0 HZ PHE A 59 8.091 -1.079 8.919 1.00 0.00 H new ATOM 906 N ALA A 60 1.392 3.315 6.227 1.00 0.00 N ATOM 907 CA ALA A 60 0.453 4.119 5.463 1.00 0.00 C ATOM 908 C ALA A 60 -0.854 4.246 6.223 1.00 0.00 C ATOM 909 O ALA A 60 -1.081 3.523 7.178 1.00 0.00 O ATOM 910 CB ALA A 60 0.210 3.489 4.092 1.00 0.00 C ATOM 0 H ALA A 60 0.958 2.588 6.795 1.00 0.00 H new ATOM 0 HA ALA A 60 0.875 5.113 5.317 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.495 4.101 3.530 1.00 0.00 H new ATOM 0 HB2 ALA A 60 1.152 3.428 3.547 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.201 2.487 4.219 1.00 0.00 H new ATOM 916 N VAL A 61 -1.678 5.179 5.834 1.00 0.00 N ATOM 917 CA VAL A 61 -2.984 5.333 6.435 1.00 0.00 C ATOM 918 C VAL A 61 -4.018 5.446 5.328 1.00 0.00 C ATOM 919 O VAL A 61 -3.791 6.134 4.328 1.00 0.00 O ATOM 920 CB VAL A 61 -3.061 6.566 7.403 1.00 0.00 C ATOM 921 CG1 VAL A 61 -2.832 7.893 6.680 1.00 0.00 C ATOM 922 CG2 VAL A 61 -4.380 6.581 8.166 1.00 0.00 C ATOM 0 H VAL A 61 -1.470 5.853 5.097 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.186 4.456 7.049 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.249 6.453 8.121 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.896 8.713 7.395 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.845 7.890 6.219 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.592 8.024 5.910 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.407 7.446 8.829 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.208 6.640 7.460 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.470 5.669 8.755 1.00 0.00 H new ATOM 932 N GLN A 62 -5.113 4.750 5.464 1.00 0.00 N ATOM 933 CA GLN A 62 -6.134 4.783 4.455 1.00 0.00 C ATOM 934 C GLN A 62 -6.932 6.060 4.599 1.00 0.00 C ATOM 935 O GLN A 62 -7.325 6.435 5.709 1.00 0.00 O ATOM 936 CB GLN A 62 -7.061 3.579 4.564 1.00 0.00 C ATOM 937 CG GLN A 62 -7.924 3.370 3.327 1.00 0.00 C ATOM 938 CD GLN A 62 -8.920 2.251 3.480 1.00 0.00 C ATOM 939 OE1 GLN A 62 -8.714 1.315 4.242 1.00 0.00 O ATOM 940 NE2 GLN A 62 -9.981 2.322 2.746 1.00 0.00 N ATOM 0 H GLN A 62 -5.321 4.153 6.264 1.00 0.00 H new ATOM 0 HA GLN A 62 -5.656 4.748 3.476 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -6.464 2.684 4.737 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -7.707 3.704 5.433 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -8.457 4.294 3.104 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -7.279 3.160 2.474 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -10.118 3.118 2.123 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -10.682 1.582 2.790 1.00 0.00 H new ATOM 949 N ILE A 63 -7.157 6.733 3.506 1.00 0.00 N ATOM 950 CA ILE A 63 -7.922 7.953 3.522 1.00 0.00 C ATOM 951 C ILE A 63 -9.370 7.564 3.390 1.00 0.00 C ATOM 952 O ILE A 63 -10.167 7.714 4.314 1.00 0.00 O ATOM 953 CB ILE A 63 -7.526 8.891 2.343 1.00 0.00 C ATOM 954 CG1 ILE A 63 -6.008 9.117 2.317 1.00 0.00 C ATOM 955 CG2 ILE A 63 -8.264 10.228 2.435 1.00 0.00 C ATOM 956 CD1 ILE A 63 -5.449 9.732 3.590 1.00 0.00 C ATOM 0 H ILE A 63 -6.819 6.456 2.584 1.00 0.00 H new ATOM 0 HA ILE A 63 -7.731 8.497 4.447 1.00 0.00 H new ATOM 0 HB ILE A 63 -7.819 8.404 1.413 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -5.513 8.162 2.140 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -5.762 9.765 1.475 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -7.970 10.864 1.600 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -9.339 10.053 2.397 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -8.010 10.720 3.374 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -4.371 9.859 3.490 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -5.914 10.703 3.760 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -5.660 9.076 4.434 1.00 0.00 H new ATOM 968 N SER A 64 -9.694 7.050 2.248 1.00 0.00 N ATOM 969 CA SER A 64 -10.953 6.527 1.940 1.00 0.00 C ATOM 970 C SER A 64 -10.719 5.493 0.854 1.00 0.00 C ATOM 971 O SER A 64 -10.794 4.310 1.157 1.00 0.00 O ATOM 972 CB SER A 64 -11.888 7.634 1.476 1.00 0.00 C ATOM 973 OG SER A 64 -12.026 8.646 2.484 1.00 0.00 O ATOM 974 OXT SER A 64 -10.303 5.886 -0.278 1.00 0.00 O ATOM 0 H SER A 64 -9.037 6.988 1.471 1.00 0.00 H new ATOM 0 HA SER A 64 -11.430 6.071 2.807 1.00 0.00 H new ATOM 0 HB2 SER A 64 -11.503 8.079 0.559 1.00 0.00 H new ATOM 0 HB3 SER A 64 -12.866 7.214 1.241 1.00 0.00 H new ATOM 0 HG SER A 64 -12.630 9.348 2.163 1.00 0.00 H new