USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=13 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+ 136:sc= 1.25 (180deg=0) USER MOD Set 1.2: A 12 ASN : amide:sc= 1.02 K(o=2.3,f=-7!) USER MOD Single : A 10 MET CE :methyl -143:sc= -3.24! (180deg=-6.04!) USER MOD Single : A 13 TYR OH : rot 4:sc= 0.0228 USER MOD Single : A 17 LYS NZ :NH3+ 151:sc= 1.12 (180deg=1.03) USER MOD Single : A 18 SER OG : rot 81:sc= 0.444 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 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 CYS SG : rot -140:sc= -0.412 USER MOD Single : A 39 HIS : no HD1:sc= -0.54 X(o=-0.54,f=-0.54) USER MOD Single : A 40 THR OG1 : rot 85:sc= 1.09 USER MOD Single : A 41 GLN : amide:sc= 1.38 K(o=1.4,f=-0.46!) USER MOD Single : A 43 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.13) USER MOD Single : A 44 MET CE :methyl -165:sc= -0.175 (180deg=-0.82) USER MOD Single : A 46 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.113) USER MOD Single : A 47 GLN : amide:sc= -1.35! K(o=-1.4!,f=-0.11) USER MOD Single : A 49 LYS NZ :NH3+ 149:sc= 1.27 (180deg=1.02) USER MOD Single : A 52 ASN : amide:sc= -0.28 K(o=-0.28,f=-1.8) USER MOD Single : A 60 LYS NZ :NH3+ -170:sc= -0.0183 (180deg=-0.174) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -10.112 1.284 -2.515 1.00 54.51 N ATOM 124 CA TRP A 9 -9.266 1.291 -1.327 1.00 71.12 C ATOM 125 C TRP A 9 -9.627 0.122 -0.419 1.00 32.42 C ATOM 126 O TRP A 9 -8.760 -0.650 -0.016 1.00 33.12 O ATOM 127 CB TRP A 9 -9.390 2.628 -0.581 1.00 41.14 C ATOM 128 CG TRP A 9 -8.602 2.708 0.698 1.00 2.30 C ATOM 129 CD1 TRP A 9 -8.992 3.328 1.853 1.00 4.23 C ATOM 130 CD2 TRP A 9 -7.301 2.154 0.965 1.00 0.02 C ATOM 131 NE1 TRP A 9 -8.018 3.201 2.812 1.00 30.54 N ATOM 132 CE2 TRP A 9 -6.974 2.483 2.295 1.00 72.12 C ATOM 133 CE3 TRP A 9 -6.382 1.412 0.214 1.00 55.31 C ATOM 134 CZ2 TRP A 9 -5.775 2.098 2.886 1.00 21.11 C ATOM 135 CZ3 TRP A 9 -5.193 1.030 0.806 1.00 50.12 C ATOM 136 CH2 TRP A 9 -4.899 1.373 2.129 1.00 63.03 C ATOM 0 HA TRP A 9 -8.227 1.177 -1.636 1.00 71.12 H new ATOM 0 HB2 TRP A 9 -9.064 3.430 -1.243 1.00 41.14 H new ATOM 0 HB3 TRP A 9 -10.441 2.807 -0.356 1.00 41.14 H new ATOM 0 HD1 TRP A 9 -9.931 3.843 1.991 1.00 4.23 H new ATOM 0 HE1 TRP A 9 -8.065 3.581 3.758 1.00 30.54 H new ATOM 0 HE3 TRP A 9 -6.598 1.143 -0.809 1.00 55.31 H new ATOM 0 HZ2 TRP A 9 -5.545 2.363 3.907 1.00 21.11 H new ATOM 0 HZ3 TRP A 9 -4.478 0.456 0.236 1.00 50.12 H new ATOM 0 HH2 TRP A 9 -3.961 1.059 2.561 1.00 63.03 H new ATOM 147 N MET A 10 -10.912 -0.029 -0.134 1.00 51.44 N ATOM 148 CA MET A 10 -11.378 -1.136 0.693 1.00 60.22 C ATOM 149 C MET A 10 -11.094 -2.466 0.001 1.00 73.53 C ATOM 150 O MET A 10 -10.768 -3.459 0.645 1.00 3.22 O ATOM 151 CB MET A 10 -12.875 -1.001 0.973 1.00 63.20 C ATOM 152 CG MET A 10 -13.440 -2.065 1.912 1.00 23.54 C ATOM 153 SD MET A 10 -12.993 -1.813 3.648 1.00 31.10 S ATOM 154 CE MET A 10 -11.271 -2.311 3.678 1.00 51.35 C ATOM 0 H MET A 10 -11.648 0.597 -0.460 1.00 51.44 H new ATOM 0 HA MET A 10 -10.842 -1.109 1.642 1.00 60.22 H new ATOM 0 HB2 MET A 10 -13.065 -0.017 1.402 1.00 63.20 H new ATOM 0 HB3 MET A 10 -13.415 -1.045 0.027 1.00 63.20 H new ATOM 0 HG2 MET A 10 -14.526 -2.076 1.823 1.00 23.54 H new ATOM 0 HG3 MET A 10 -13.085 -3.045 1.593 1.00 23.54 H new ATOM 0 HE1 MET A 10 -11.057 -2.826 4.615 1.00 51.35 H new ATOM 0 HE2 MET A 10 -11.071 -2.981 2.842 1.00 51.35 H new ATOM 0 HE3 MET A 10 -10.636 -1.429 3.595 1.00 51.35 H new ATOM 164 N LYS A 11 -11.197 -2.461 -1.319 1.00 4.00 N ATOM 165 CA LYS A 11 -10.995 -3.663 -2.108 1.00 45.00 C ATOM 166 C LYS A 11 -9.508 -4.036 -2.150 1.00 14.45 C ATOM 167 O LYS A 11 -9.139 -5.188 -1.907 1.00 52.05 O ATOM 168 CB LYS A 11 -11.559 -3.452 -3.524 1.00 41.51 C ATOM 169 CG LYS A 11 -11.579 -4.703 -4.396 1.00 22.01 C ATOM 170 CD LYS A 11 -10.280 -4.890 -5.170 1.00 73.40 C ATOM 171 CE LYS A 11 -10.043 -3.755 -6.157 1.00 24.32 C ATOM 172 NZ LYS A 11 -8.791 -3.946 -6.936 1.00 23.42 N ATOM 0 H LYS A 11 -11.421 -1.631 -1.868 1.00 4.00 H new ATOM 0 HA LYS A 11 -11.528 -4.492 -1.643 1.00 45.00 H new ATOM 0 HB2 LYS A 11 -12.575 -3.067 -3.442 1.00 41.51 H new ATOM 0 HB3 LYS A 11 -10.968 -2.686 -4.025 1.00 41.51 H new ATOM 0 HG2 LYS A 11 -11.755 -5.577 -3.769 1.00 22.01 H new ATOM 0 HG3 LYS A 11 -12.411 -4.641 -5.097 1.00 22.01 H new ATOM 0 HD2 LYS A 11 -9.445 -4.945 -4.471 1.00 73.40 H new ATOM 0 HD3 LYS A 11 -10.310 -5.838 -5.707 1.00 73.40 H new ATOM 0 HE2 LYS A 11 -10.889 -3.687 -6.841 1.00 24.32 H new ATOM 0 HE3 LYS A 11 -9.993 -2.810 -5.617 1.00 24.32 H new ATOM 0 HZ1 LYS A 11 -8.968 -3.728 -7.937 1.00 23.42 H new ATOM 0 HZ2 LYS A 11 -8.053 -3.311 -6.569 1.00 23.42 H new ATOM 0 HZ3 LYS A 11 -8.474 -4.933 -6.847 1.00 23.42 H new ATOM 186 N ASN A 12 -8.663 -3.053 -2.443 1.00 31.31 N ATOM 187 CA ASN A 12 -7.225 -3.272 -2.537 1.00 10.11 C ATOM 188 C ASN A 12 -6.624 -3.605 -1.183 1.00 30.41 C ATOM 189 O ASN A 12 -5.752 -4.465 -1.085 1.00 2.05 O ATOM 190 CB ASN A 12 -6.518 -2.043 -3.119 1.00 44.20 C ATOM 191 CG ASN A 12 -6.734 -1.893 -4.613 1.00 52.34 C ATOM 192 OD1 ASN A 12 -6.892 -2.879 -5.330 1.00 64.35 O ATOM 193 ND2 ASN A 12 -6.745 -0.657 -5.092 1.00 32.10 N ATOM 0 H ASN A 12 -8.952 -2.091 -2.620 1.00 31.31 H new ATOM 0 HA ASN A 12 -7.075 -4.121 -3.205 1.00 10.11 H new ATOM 0 HB2 ASN A 12 -6.879 -1.148 -2.613 1.00 44.20 H new ATOM 0 HB3 ASN A 12 -5.449 -2.114 -2.916 1.00 44.20 H new ATOM 0 HD21 ASN A 12 -6.888 -0.498 -6.089 1.00 32.10 H new ATOM 0 HD22 ASN A 12 -6.610 0.135 -4.463 1.00 32.10 H new ATOM 200 N TYR A 13 -7.094 -2.935 -0.137 1.00 53.42 N ATOM 201 CA TYR A 13 -6.539 -3.132 1.193 1.00 33.21 C ATOM 202 C TYR A 13 -6.754 -4.565 1.663 1.00 64.42 C ATOM 203 O TYR A 13 -5.846 -5.177 2.215 1.00 45.22 O ATOM 204 CB TYR A 13 -7.143 -2.149 2.196 1.00 74.33 C ATOM 205 CG TYR A 13 -6.422 -2.142 3.528 1.00 72.12 C ATOM 206 CD1 TYR A 13 -5.068 -1.842 3.595 1.00 31.42 C ATOM 207 CD2 TYR A 13 -7.088 -2.437 4.710 1.00 43.52 C ATOM 208 CE1 TYR A 13 -4.397 -1.838 4.801 1.00 64.20 C ATOM 209 CE2 TYR A 13 -6.424 -2.433 5.924 1.00 52.01 C ATOM 210 CZ TYR A 13 -5.077 -2.134 5.963 1.00 53.01 C ATOM 211 OH TYR A 13 -4.406 -2.127 7.166 1.00 32.21 O ATOM 0 H TYR A 13 -7.853 -2.255 -0.185 1.00 53.42 H new ATOM 0 HA TYR A 13 -5.467 -2.943 1.134 1.00 33.21 H new ATOM 0 HB2 TYR A 13 -7.119 -1.145 1.771 1.00 74.33 H new ATOM 0 HB3 TYR A 13 -8.191 -2.402 2.358 1.00 74.33 H new ATOM 0 HD1 TYR A 13 -4.531 -1.608 2.688 1.00 31.42 H new ATOM 0 HD2 TYR A 13 -8.141 -2.673 4.681 1.00 43.52 H new ATOM 0 HE1 TYR A 13 -3.343 -1.604 4.834 1.00 64.20 H new ATOM 0 HE2 TYR A 13 -6.956 -2.662 6.835 1.00 52.01 H new ATOM 0 HH TYR A 13 -3.480 -1.839 7.023 1.00 32.21 H new ATOM 221 N GLU A 14 -7.946 -5.101 1.424 1.00 4.11 N ATOM 222 CA GLU A 14 -8.256 -6.480 1.789 1.00 63.32 C ATOM 223 C GLU A 14 -7.386 -7.458 1.006 1.00 64.04 C ATOM 224 O GLU A 14 -6.863 -8.432 1.560 1.00 1.43 O ATOM 225 CB GLU A 14 -9.734 -6.776 1.533 1.00 54.34 C ATOM 226 CG GLU A 14 -10.661 -6.123 2.540 1.00 1.12 C ATOM 227 CD GLU A 14 -10.507 -6.713 3.924 1.00 62.10 C ATOM 228 OE1 GLU A 14 -9.649 -6.237 4.691 1.00 31.01 O ATOM 229 OE2 GLU A 14 -11.245 -7.666 4.252 1.00 61.42 O ATOM 0 H GLU A 14 -8.715 -4.601 0.978 1.00 4.11 H new ATOM 0 HA GLU A 14 -8.046 -6.605 2.851 1.00 63.32 H new ATOM 0 HB2 GLU A 14 -9.998 -6.434 0.532 1.00 54.34 H new ATOM 0 HB3 GLU A 14 -9.890 -7.855 1.553 1.00 54.34 H new ATOM 0 HG2 GLU A 14 -10.457 -5.053 2.578 1.00 1.12 H new ATOM 0 HG3 GLU A 14 -11.693 -6.239 2.210 1.00 1.12 H new ATOM 236 N GLU A 15 -7.228 -7.183 -0.282 1.00 54.43 N ATOM 237 CA GLU A 15 -6.430 -8.027 -1.157 1.00 70.14 C ATOM 238 C GLU A 15 -4.954 -7.962 -0.766 1.00 52.41 C ATOM 239 O GLU A 15 -4.244 -8.966 -0.805 1.00 55.23 O ATOM 240 CB GLU A 15 -6.606 -7.582 -2.614 1.00 0.13 C ATOM 241 CG GLU A 15 -5.919 -8.486 -3.626 1.00 51.33 C ATOM 242 CD GLU A 15 -6.566 -9.853 -3.728 1.00 71.12 C ATOM 243 OE1 GLU A 15 -6.296 -10.715 -2.864 1.00 53.25 O ATOM 244 OE2 GLU A 15 -7.343 -10.073 -4.681 1.00 53.43 O ATOM 0 H GLU A 15 -7.646 -6.376 -0.745 1.00 54.43 H new ATOM 0 HA GLU A 15 -6.771 -9.057 -1.053 1.00 70.14 H new ATOM 0 HB2 GLU A 15 -7.671 -7.540 -2.844 1.00 0.13 H new ATOM 0 HB3 GLU A 15 -6.216 -6.570 -2.723 1.00 0.13 H new ATOM 0 HG2 GLU A 15 -5.937 -8.007 -4.605 1.00 51.33 H new ATOM 0 HG3 GLU A 15 -4.872 -8.605 -3.348 1.00 51.33 H new ATOM 251 N LEU A 16 -4.506 -6.781 -0.352 1.00 41.00 N ATOM 252 CA LEU A 16 -3.102 -6.560 -0.046 1.00 14.51 C ATOM 253 C LEU A 16 -2.795 -7.053 1.356 1.00 14.43 C ATOM 254 O LEU A 16 -1.706 -7.554 1.623 1.00 72.34 O ATOM 255 CB LEU A 16 -2.759 -5.075 -0.175 1.00 15.51 C ATOM 256 CG LEU A 16 -1.274 -4.731 -0.041 1.00 32.41 C ATOM 257 CD1 LEU A 16 -0.444 -5.534 -1.032 1.00 63.51 C ATOM 258 CD2 LEU A 16 -1.058 -3.244 -0.258 1.00 62.45 C ATOM 0 H LEU A 16 -5.099 -5.962 -0.221 1.00 41.00 H new ATOM 0 HA LEU A 16 -2.493 -7.118 -0.757 1.00 14.51 H new ATOM 0 HB2 LEU A 16 -3.111 -4.721 -1.144 1.00 15.51 H new ATOM 0 HB3 LEU A 16 -3.312 -4.524 0.586 1.00 15.51 H new ATOM 0 HG LEU A 16 -0.951 -4.991 0.967 1.00 32.41 H new ATOM 0 HD11 LEU A 16 0.609 -5.274 -0.920 1.00 63.51 H new ATOM 0 HD12 LEU A 16 -0.577 -6.599 -0.840 1.00 63.51 H new ATOM 0 HD13 LEU A 16 -0.768 -5.305 -2.047 1.00 63.51 H new ATOM 0 HD21 LEU A 16 0.003 -3.012 -0.160 1.00 62.45 H new ATOM 0 HD22 LEU A 16 -1.399 -2.969 -1.256 1.00 62.45 H new ATOM 0 HD23 LEU A 16 -1.622 -2.682 0.486 1.00 62.45 H new ATOM 270 N LYS A 17 -3.771 -6.916 2.239 1.00 53.34 N ATOM 271 CA LYS A 17 -3.679 -7.428 3.585 1.00 63.30 C ATOM 272 C LYS A 17 -3.410 -8.923 3.555 1.00 24.31 C ATOM 273 O LYS A 17 -2.458 -9.413 4.165 1.00 62.32 O ATOM 274 CB LYS A 17 -4.996 -7.138 4.289 1.00 61.21 C ATOM 275 CG LYS A 17 -5.189 -7.887 5.580 1.00 23.03 C ATOM 276 CD LYS A 17 -6.609 -7.730 6.086 1.00 24.34 C ATOM 277 CE LYS A 17 -6.897 -6.312 6.556 1.00 13.42 C ATOM 278 NZ LYS A 17 -8.325 -6.138 6.933 1.00 70.32 N ATOM 0 H LYS A 17 -4.651 -6.443 2.035 1.00 53.34 H new ATOM 0 HA LYS A 17 -2.858 -6.950 4.119 1.00 63.30 H new ATOM 0 HB2 LYS A 17 -5.058 -6.069 4.491 1.00 61.21 H new ATOM 0 HB3 LYS A 17 -5.816 -7.384 3.615 1.00 61.21 H new ATOM 0 HG2 LYS A 17 -4.966 -8.943 5.430 1.00 23.03 H new ATOM 0 HG3 LYS A 17 -4.488 -7.517 6.329 1.00 23.03 H new ATOM 0 HD2 LYS A 17 -7.307 -7.997 5.293 1.00 24.34 H new ATOM 0 HD3 LYS A 17 -6.779 -8.425 6.908 1.00 24.34 H new ATOM 0 HE2 LYS A 17 -6.263 -6.076 7.411 1.00 13.42 H new ATOM 0 HE3 LYS A 17 -6.641 -5.607 5.765 1.00 13.42 H new ATOM 0 HZ1 LYS A 17 -8.404 -5.404 7.666 1.00 70.32 H new ATOM 0 HZ2 LYS A 17 -8.872 -5.852 6.096 1.00 70.32 H new ATOM 0 HZ3 LYS A 17 -8.699 -7.036 7.301 1.00 70.32 H new ATOM 292 N SER A 18 -4.242 -9.634 2.807 1.00 74.51 N ATOM 293 CA SER A 18 -4.113 -11.072 2.672 1.00 71.52 C ATOM 294 C SER A 18 -2.853 -11.433 1.891 1.00 3.23 C ATOM 295 O SER A 18 -2.234 -12.468 2.142 1.00 50.55 O ATOM 296 CB SER A 18 -5.353 -11.634 1.980 1.00 45.42 C ATOM 297 OG SER A 18 -6.526 -11.208 2.648 1.00 12.10 O ATOM 0 H SER A 18 -5.018 -9.231 2.282 1.00 74.51 H new ATOM 0 HA SER A 18 -4.027 -11.513 3.665 1.00 71.52 H new ATOM 0 HB2 SER A 18 -5.378 -11.305 0.941 1.00 45.42 H new ATOM 0 HB3 SER A 18 -5.309 -12.723 1.968 1.00 45.42 H new ATOM 0 HG SER A 18 -6.754 -10.299 2.361 1.00 12.10 H new ATOM 303 N PHE A 19 -2.461 -10.564 0.968 1.00 62.41 N ATOM 304 CA PHE A 19 -1.285 -10.814 0.148 1.00 62.14 C ATOM 305 C PHE A 19 -0.019 -10.698 0.989 1.00 14.11 C ATOM 306 O PHE A 19 0.819 -11.596 0.986 1.00 32.43 O ATOM 307 CB PHE A 19 -1.225 -9.841 -1.032 1.00 10.32 C ATOM 308 CG PHE A 19 -0.214 -10.233 -2.073 1.00 30.55 C ATOM 309 CD1 PHE A 19 -0.575 -11.059 -3.125 1.00 40.31 C ATOM 310 CD2 PHE A 19 1.097 -9.783 -2.000 1.00 43.53 C ATOM 311 CE1 PHE A 19 0.349 -11.430 -4.084 1.00 50.45 C ATOM 312 CE2 PHE A 19 2.024 -10.151 -2.957 1.00 64.21 C ATOM 313 CZ PHE A 19 1.649 -10.975 -4.000 1.00 21.20 C ATOM 0 H PHE A 19 -2.938 -9.684 0.770 1.00 62.41 H new ATOM 0 HA PHE A 19 -1.356 -11.827 -0.247 1.00 62.14 H new ATOM 0 HB2 PHE A 19 -2.210 -9.781 -1.496 1.00 10.32 H new ATOM 0 HB3 PHE A 19 -0.987 -8.844 -0.661 1.00 10.32 H new ATOM 0 HD1 PHE A 19 -1.591 -11.418 -3.197 1.00 40.31 H new ATOM 0 HD2 PHE A 19 1.396 -9.138 -1.187 1.00 43.53 H new ATOM 0 HE1 PHE A 19 0.054 -12.075 -4.898 1.00 50.45 H new ATOM 0 HE2 PHE A 19 3.041 -9.794 -2.889 1.00 64.21 H new ATOM 0 HZ PHE A 19 2.372 -11.263 -4.749 1.00 21.20 H new ATOM 323 N VAL A 20 0.109 -9.599 1.724 1.00 4.42 N ATOM 324 CA VAL A 20 1.288 -9.374 2.549 1.00 43.40 C ATOM 325 C VAL A 20 1.333 -10.352 3.721 1.00 63.03 C ATOM 326 O VAL A 20 2.398 -10.826 4.087 1.00 52.44 O ATOM 327 CB VAL A 20 1.372 -7.920 3.069 1.00 14.41 C ATOM 328 CG1 VAL A 20 2.517 -7.764 4.056 1.00 50.44 C ATOM 329 CG2 VAL A 20 1.554 -6.959 1.912 1.00 53.20 C ATOM 0 H VAL A 20 -0.586 -8.854 1.765 1.00 4.42 H new ATOM 0 HA VAL A 20 2.153 -9.547 1.909 1.00 43.40 H new ATOM 0 HB VAL A 20 0.439 -7.688 3.582 1.00 14.41 H new ATOM 0 HG11 VAL A 20 2.556 -6.733 4.408 1.00 50.44 H new ATOM 0 HG12 VAL A 20 2.360 -8.431 4.904 1.00 50.44 H new ATOM 0 HG13 VAL A 20 3.457 -8.016 3.565 1.00 50.44 H new ATOM 0 HG21 VAL A 20 1.612 -5.939 2.292 1.00 53.20 H new ATOM 0 HG22 VAL A 20 2.474 -7.201 1.380 1.00 53.20 H new ATOM 0 HG23 VAL A 20 0.707 -7.045 1.231 1.00 53.20 H new ATOM 339 N ARG A 21 0.186 -10.674 4.292 1.00 75.30 N ATOM 340 CA ARG A 21 0.146 -11.625 5.396 1.00 61.32 C ATOM 341 C ARG A 21 0.594 -13.017 4.935 1.00 20.13 C ATOM 342 O ARG A 21 1.198 -13.772 5.701 1.00 61.31 O ATOM 343 CB ARG A 21 -1.262 -11.673 6.016 1.00 12.54 C ATOM 344 CG ARG A 21 -1.427 -12.715 7.114 1.00 12.22 C ATOM 345 CD ARG A 21 -1.979 -14.022 6.563 1.00 11.33 C ATOM 346 NE ARG A 21 -1.842 -15.131 7.508 1.00 33.44 N ATOM 347 CZ ARG A 21 -2.865 -15.810 8.022 1.00 32.53 C ATOM 348 NH1 ARG A 21 -4.117 -15.457 7.745 1.00 33.12 N ATOM 349 NH2 ARG A 21 -2.634 -16.840 8.823 1.00 22.12 N ATOM 0 H ARG A 21 -0.721 -10.298 4.016 1.00 75.30 H new ATOM 0 HA ARG A 21 0.843 -11.289 6.164 1.00 61.32 H new ATOM 0 HB2 ARG A 21 -1.500 -10.691 6.424 1.00 12.54 H new ATOM 0 HB3 ARG A 21 -1.987 -11.875 5.227 1.00 12.54 H new ATOM 0 HG2 ARG A 21 -0.464 -12.898 7.591 1.00 12.22 H new ATOM 0 HG3 ARG A 21 -2.097 -12.331 7.884 1.00 12.22 H new ATOM 0 HD2 ARG A 21 -3.032 -13.891 6.312 1.00 11.33 H new ATOM 0 HD3 ARG A 21 -1.459 -14.271 5.638 1.00 11.33 H new ATOM 0 HE ARG A 21 -0.900 -15.402 7.792 1.00 33.44 H new ATOM 0 HH11 ARG A 21 -4.299 -14.660 7.134 1.00 33.12 H new ATOM 0 HH12 ARG A 21 -4.895 -15.983 8.143 1.00 33.12 H new ATOM 0 HH21 ARG A 21 -1.675 -17.110 9.043 1.00 22.12 H new ATOM 0 HH22 ARG A 21 -3.415 -17.363 9.219 1.00 22.12 H new ATOM 363 N LYS A 22 0.321 -13.341 3.678 1.00 71.20 N ATOM 364 CA LYS A 22 0.605 -14.674 3.162 1.00 45.33 C ATOM 365 C LYS A 22 1.968 -14.741 2.472 1.00 55.14 C ATOM 366 O LYS A 22 2.800 -15.574 2.819 1.00 70.14 O ATOM 367 CB LYS A 22 -0.499 -15.104 2.195 1.00 63.11 C ATOM 368 CG LYS A 22 -0.381 -16.542 1.723 1.00 42.14 C ATOM 369 CD LYS A 22 -1.568 -16.933 0.864 1.00 74.30 C ATOM 370 CE LYS A 22 -1.487 -18.383 0.419 1.00 5.53 C ATOM 371 NZ LYS A 22 -2.656 -18.771 -0.410 1.00 4.03 N ATOM 0 H LYS A 22 -0.095 -12.703 3.000 1.00 71.20 H new ATOM 0 HA LYS A 22 0.635 -15.359 4.009 1.00 45.33 H new ATOM 0 HB2 LYS A 22 -1.466 -14.970 2.681 1.00 63.11 H new ATOM 0 HB3 LYS A 22 -0.484 -14.445 1.327 1.00 63.11 H new ATOM 0 HG2 LYS A 22 0.540 -16.667 1.154 1.00 42.14 H new ATOM 0 HG3 LYS A 22 -0.317 -17.207 2.584 1.00 42.14 H new ATOM 0 HD2 LYS A 22 -2.490 -16.775 1.424 1.00 74.30 H new ATOM 0 HD3 LYS A 22 -1.612 -16.286 -0.012 1.00 74.30 H new ATOM 0 HE2 LYS A 22 -0.570 -18.538 -0.150 1.00 5.53 H new ATOM 0 HE3 LYS A 22 -1.432 -19.030 1.295 1.00 5.53 H new ATOM 0 HZ1 LYS A 22 -2.565 -19.767 -0.694 1.00 4.03 H new ATOM 0 HZ2 LYS A 22 -3.529 -18.647 0.141 1.00 4.03 H new ATOM 0 HZ3 LYS A 22 -2.694 -18.171 -1.259 1.00 4.03 H new ATOM 385 N TYR A 23 2.198 -13.863 1.501 1.00 25.44 N ATOM 386 CA TYR A 23 3.425 -13.908 0.705 1.00 41.21 C ATOM 387 C TYR A 23 4.464 -12.921 1.227 1.00 11.44 C ATOM 388 O TYR A 23 5.620 -12.944 0.802 1.00 1.13 O ATOM 389 CB TYR A 23 3.125 -13.590 -0.763 1.00 72.42 C ATOM 390 CG TYR A 23 2.152 -14.545 -1.411 1.00 31.11 C ATOM 391 CD1 TYR A 23 2.588 -15.748 -1.952 1.00 14.03 C ATOM 392 CD2 TYR A 23 0.800 -14.243 -1.489 1.00 52.51 C ATOM 393 CE1 TYR A 23 1.703 -16.624 -2.552 1.00 3.22 C ATOM 394 CE2 TYR A 23 -0.092 -15.112 -2.087 1.00 55.13 C ATOM 395 CZ TYR A 23 0.365 -16.302 -2.616 1.00 25.14 C ATOM 396 OH TYR A 23 -0.523 -17.169 -3.214 1.00 52.22 O ATOM 0 H TYR A 23 1.555 -13.114 1.245 1.00 25.44 H new ATOM 0 HA TYR A 23 3.828 -14.918 0.787 1.00 41.21 H new ATOM 0 HB2 TYR A 23 2.725 -12.578 -0.831 1.00 72.42 H new ATOM 0 HB3 TYR A 23 4.059 -13.602 -1.325 1.00 72.42 H new ATOM 0 HD1 TYR A 23 3.636 -16.003 -1.903 1.00 14.03 H new ATOM 0 HD2 TYR A 23 0.439 -13.313 -1.075 1.00 52.51 H new ATOM 0 HE1 TYR A 23 2.058 -17.555 -2.968 1.00 3.22 H new ATOM 0 HE2 TYR A 23 -1.141 -14.862 -2.140 1.00 55.13 H new ATOM 0 HH TYR A 23 -1.426 -16.791 -3.174 1.00 52.22 H new ATOM 406 N ARG A 24 4.040 -12.071 2.154 1.00 51.41 N ATOM 407 CA ARG A 24 4.874 -10.992 2.674 1.00 15.01 C ATOM 408 C ARG A 24 5.386 -10.095 1.559 1.00 23.14 C ATOM 409 O ARG A 24 6.525 -10.232 1.108 1.00 51.41 O ATOM 410 CB ARG A 24 6.034 -11.521 3.525 1.00 43.25 C ATOM 411 CG ARG A 24 5.600 -11.961 4.913 1.00 1.44 C ATOM 412 CD ARG A 24 4.872 -10.837 5.633 1.00 64.14 C ATOM 413 NE ARG A 24 4.234 -11.284 6.870 1.00 72.51 N ATOM 414 CZ ARG A 24 3.368 -10.546 7.566 1.00 13.40 C ATOM 415 NH1 ARG A 24 3.090 -9.307 7.176 1.00 24.42 N ATOM 416 NH2 ARG A 24 2.790 -11.038 8.652 1.00 72.23 N ATOM 0 H ARG A 24 3.108 -12.109 2.567 1.00 51.41 H new ATOM 0 HA ARG A 24 4.239 -10.391 3.324 1.00 15.01 H new ATOM 0 HB2 ARG A 24 6.499 -12.363 3.012 1.00 43.25 H new ATOM 0 HB3 ARG A 24 6.793 -10.745 3.617 1.00 43.25 H new ATOM 0 HG2 ARG A 24 4.949 -12.832 4.836 1.00 1.44 H new ATOM 0 HG3 ARG A 24 6.472 -12.265 5.492 1.00 1.44 H new ATOM 0 HD2 ARG A 24 5.578 -10.038 5.860 1.00 64.14 H new ATOM 0 HD3 ARG A 24 4.116 -10.415 4.970 1.00 64.14 H new ATOM 0 HE ARG A 24 4.464 -12.214 7.221 1.00 72.51 H new ATOM 0 HH11 ARG A 24 3.539 -8.921 6.345 1.00 24.42 H new ATOM 0 HH12 ARG A 24 2.428 -8.742 7.707 1.00 24.42 H new ATOM 0 HH21 ARG A 24 3.006 -11.986 8.960 1.00 72.23 H new ATOM 0 HH22 ARG A 24 2.129 -10.469 9.180 1.00 72.23 H new ATOM 430 N ARG A 25 4.510 -9.186 1.113 1.00 51.22 N ATOM 431 CA ARG A 25 4.851 -8.174 0.109 1.00 53.42 C ATOM 432 C ARG A 25 5.051 -8.811 -1.265 1.00 61.22 C ATOM 433 O ARG A 25 5.046 -10.036 -1.400 1.00 22.12 O ATOM 434 CB ARG A 25 6.118 -7.415 0.532 1.00 61.45 C ATOM 435 CG ARG A 25 6.076 -6.925 1.973 1.00 24.32 C ATOM 436 CD ARG A 25 7.461 -6.914 2.605 1.00 65.31 C ATOM 437 NE ARG A 25 7.387 -6.839 4.066 1.00 1.40 N ATOM 438 CZ ARG A 25 8.398 -7.124 4.890 1.00 20.24 C ATOM 439 NH1 ARG A 25 9.598 -7.430 4.407 1.00 41.13 N ATOM 440 NH2 ARG A 25 8.204 -7.101 6.204 1.00 2.31 N ATOM 0 H ARG A 25 3.545 -9.133 1.439 1.00 51.22 H new ATOM 0 HA ARG A 25 4.022 -7.470 0.039 1.00 53.42 H new ATOM 0 HB2 ARG A 25 6.983 -8.066 0.402 1.00 61.45 H new ATOM 0 HB3 ARG A 25 6.259 -6.561 -0.130 1.00 61.45 H new ATOM 0 HG2 ARG A 25 5.654 -5.920 2.004 1.00 24.32 H new ATOM 0 HG3 ARG A 25 5.415 -7.566 2.556 1.00 24.32 H new ATOM 0 HD2 ARG A 25 8.002 -7.814 2.313 1.00 65.31 H new ATOM 0 HD3 ARG A 25 8.028 -6.064 2.225 1.00 65.31 H new ATOM 0 HE ARG A 25 6.502 -6.549 4.482 1.00 1.40 H new ATOM 0 HH11 ARG A 25 9.752 -7.448 3.399 1.00 41.13 H new ATOM 0 HH12 ARG A 25 10.364 -7.646 5.044 1.00 41.13 H new ATOM 0 HH21 ARG A 25 7.285 -6.866 6.580 1.00 2.31 H new ATOM 0 HH22 ARG A 25 8.974 -7.318 6.837 1.00 2.31 H new ATOM 454 N PHE A 26 5.196 -7.978 -2.284 1.00 41.21 N ATOM 455 CA PHE A 26 5.549 -8.465 -3.607 1.00 55.45 C ATOM 456 C PHE A 26 6.914 -7.931 -4.025 1.00 13.41 C ATOM 457 O PHE A 26 7.021 -6.890 -4.676 1.00 70.53 O ATOM 458 CB PHE A 26 4.477 -8.131 -4.657 1.00 52.42 C ATOM 459 CG PHE A 26 3.714 -6.841 -4.436 1.00 31.41 C ATOM 460 CD1 PHE A 26 4.274 -5.604 -4.735 1.00 44.13 C ATOM 461 CD2 PHE A 26 2.414 -6.876 -3.952 1.00 0.14 C ATOM 462 CE1 PHE A 26 3.552 -4.435 -4.549 1.00 45.24 C ATOM 463 CE2 PHE A 26 1.691 -5.713 -3.771 1.00 62.23 C ATOM 464 CZ PHE A 26 2.258 -4.493 -4.068 1.00 30.23 C ATOM 0 H PHE A 26 5.075 -6.967 -2.221 1.00 41.21 H new ATOM 0 HA PHE A 26 5.603 -9.552 -3.550 1.00 55.45 H new ATOM 0 HB2 PHE A 26 4.956 -8.084 -5.635 1.00 52.42 H new ATOM 0 HB3 PHE A 26 3.761 -8.952 -4.692 1.00 52.42 H new ATOM 0 HD1 PHE A 26 5.283 -5.553 -5.117 1.00 44.13 H new ATOM 0 HD2 PHE A 26 1.961 -7.827 -3.713 1.00 0.14 H new ATOM 0 HE1 PHE A 26 4.001 -3.480 -4.780 1.00 45.24 H new ATOM 0 HE2 PHE A 26 0.679 -5.760 -3.396 1.00 62.23 H new ATOM 0 HZ PHE A 26 1.692 -3.584 -3.925 1.00 30.23 H new ATOM 557 N ASN A 33 -3.585 -5.734 -10.103 1.00 71.04 N ATOM 558 CA ASN A 33 -4.066 -4.438 -9.611 1.00 54.12 C ATOM 559 C ASN A 33 -3.142 -3.872 -8.541 1.00 2.12 C ATOM 560 O ASN A 33 -2.849 -2.676 -8.528 1.00 4.54 O ATOM 561 CB ASN A 33 -5.481 -4.567 -9.036 1.00 52.14 C ATOM 562 CG ASN A 33 -6.465 -5.168 -10.021 1.00 10.24 C ATOM 563 OD1 ASN A 33 -6.628 -6.385 -10.082 1.00 74.45 O ATOM 564 ND2 ASN A 33 -7.144 -4.324 -10.783 1.00 24.30 N ATOM 0 HA ASN A 33 -4.079 -3.756 -10.461 1.00 54.12 H new ATOM 0 HB2 ASN A 33 -5.448 -5.186 -8.139 1.00 52.14 H new ATOM 0 HB3 ASN A 33 -5.835 -3.582 -8.731 1.00 52.14 H new ATOM 0 HD21 ASN A 33 -7.830 -4.678 -11.450 1.00 24.30 H new ATOM 0 HD22 ASN A 33 -6.981 -3.320 -10.703 1.00 24.30 H new ATOM 571 N LEU A 34 -2.679 -4.743 -7.650 1.00 34.42 N ATOM 572 CA LEU A 34 -1.776 -4.339 -6.578 1.00 71.11 C ATOM 573 C LEU A 34 -0.477 -3.777 -7.135 1.00 2.43 C ATOM 574 O LEU A 34 0.122 -2.872 -6.552 1.00 64.25 O ATOM 575 CB LEU A 34 -1.453 -5.519 -5.675 1.00 40.11 C ATOM 576 CG LEU A 34 -2.614 -6.044 -4.827 1.00 75.24 C ATOM 577 CD1 LEU A 34 -2.188 -7.281 -4.052 1.00 34.01 C ATOM 578 CD2 LEU A 34 -3.106 -4.966 -3.872 1.00 32.11 C ATOM 0 H LEU A 34 -2.915 -5.735 -7.649 1.00 34.42 H new ATOM 0 HA LEU A 34 -2.283 -3.564 -6.003 1.00 71.11 H new ATOM 0 HB2 LEU A 34 -1.081 -6.335 -6.294 1.00 40.11 H new ATOM 0 HB3 LEU A 34 -0.641 -5.230 -5.007 1.00 40.11 H new ATOM 0 HG LEU A 34 -3.432 -6.316 -5.494 1.00 75.24 H new ATOM 0 HD11 LEU A 34 -3.025 -7.642 -3.454 1.00 34.01 H new ATOM 0 HD12 LEU A 34 -1.879 -8.059 -4.750 1.00 34.01 H new ATOM 0 HD13 LEU A 34 -1.355 -7.030 -3.396 1.00 34.01 H new ATOM 0 HD21 LEU A 34 -3.932 -5.356 -3.277 1.00 32.11 H new ATOM 0 HD22 LEU A 34 -2.292 -4.666 -3.211 1.00 32.11 H new ATOM 0 HD23 LEU A 34 -3.447 -4.102 -4.443 1.00 32.11 H new ATOM 590 N GLY A 35 -0.052 -4.319 -8.266 1.00 60.42 N ATOM 591 CA GLY A 35 1.172 -3.869 -8.886 1.00 64.55 C ATOM 592 C GLY A 35 1.092 -2.419 -9.262 1.00 64.10 C ATOM 593 O GLY A 35 1.956 -1.631 -8.898 1.00 50.30 O ATOM 0 H GLY A 35 -0.536 -5.065 -8.765 1.00 60.42 H new ATOM 0 HA2 GLY A 35 2.007 -4.024 -8.202 1.00 64.55 H new ATOM 0 HA3 GLY A 35 1.373 -4.467 -9.775 1.00 64.55 H new ATOM 597 N GLY A 36 0.020 -2.057 -9.942 1.00 2.12 N ATOM 598 CA GLY A 36 -0.152 -0.683 -10.370 1.00 43.05 C ATOM 599 C GLY A 36 -0.402 0.226 -9.193 1.00 4.50 C ATOM 600 O GLY A 36 -0.013 1.396 -9.202 1.00 33.00 O ATOM 0 H GLY A 36 -0.736 -2.688 -10.207 1.00 2.12 H new ATOM 0 HA2 GLY A 36 0.737 -0.352 -10.906 1.00 43.05 H new ATOM 0 HA3 GLY A 36 -0.987 -0.618 -11.067 1.00 43.05 H new ATOM 604 N TRP A 37 -1.045 -0.333 -8.172 1.00 50.11 N ATOM 605 CA TRP A 37 -1.256 0.357 -6.912 1.00 22.41 C ATOM 606 C TRP A 37 0.083 0.809 -6.335 1.00 64.41 C ATOM 607 O TRP A 37 0.311 1.998 -6.104 1.00 1.22 O ATOM 608 CB TRP A 37 -1.945 -0.583 -5.925 1.00 20.22 C ATOM 609 CG TRP A 37 -2.632 0.145 -4.822 1.00 23.13 C ATOM 610 CD1 TRP A 37 -3.815 0.809 -4.907 1.00 31.02 C ATOM 611 CD2 TRP A 37 -2.179 0.294 -3.474 1.00 61.43 C ATOM 612 NE1 TRP A 37 -4.126 1.375 -3.700 1.00 45.30 N ATOM 613 CE2 TRP A 37 -3.140 1.065 -2.799 1.00 45.34 C ATOM 614 CE3 TRP A 37 -1.056 -0.151 -2.773 1.00 11.25 C ATOM 615 CZ2 TRP A 37 -3.010 1.404 -1.456 1.00 62.21 C ATOM 616 CZ3 TRP A 37 -0.930 0.185 -1.440 1.00 13.53 C ATOM 617 CH2 TRP A 37 -1.902 0.954 -0.792 1.00 41.20 C ATOM 0 H TRP A 37 -1.432 -1.276 -8.199 1.00 50.11 H new ATOM 0 HA TRP A 37 -1.884 1.231 -7.084 1.00 22.41 H new ATOM 0 HB2 TRP A 37 -2.672 -1.195 -6.459 1.00 20.22 H new ATOM 0 HB3 TRP A 37 -1.206 -1.263 -5.501 1.00 20.22 H new ATOM 0 HD1 TRP A 37 -4.422 0.880 -5.798 1.00 31.02 H new ATOM 0 HE1 TRP A 37 -4.955 1.935 -3.503 1.00 45.30 H new ATOM 0 HE3 TRP A 37 -0.301 -0.746 -3.264 1.00 11.25 H new ATOM 0 HZ2 TRP A 37 -3.758 2.001 -0.955 1.00 62.21 H new ATOM 0 HZ3 TRP A 37 -0.065 -0.152 -0.888 1.00 13.53 H new ATOM 0 HH2 TRP A 37 -1.775 1.197 0.253 1.00 41.20 H new ATOM 628 N CYS A 38 0.982 -0.151 -6.157 1.00 55.32 N ATOM 629 CA CYS A 38 2.289 0.118 -5.574 1.00 34.43 C ATOM 630 C CYS A 38 3.179 0.903 -6.535 1.00 64.22 C ATOM 631 O CYS A 38 3.820 1.875 -6.138 1.00 52.13 O ATOM 632 CB CYS A 38 2.971 -1.192 -5.185 1.00 5.25 C ATOM 633 SG CYS A 38 4.615 -0.990 -4.459 1.00 4.12 S ATOM 0 H CYS A 38 0.828 -1.127 -6.410 1.00 55.32 H new ATOM 0 HA CYS A 38 2.137 0.726 -4.682 1.00 34.43 H new ATOM 0 HB2 CYS A 38 2.336 -1.721 -4.475 1.00 5.25 H new ATOM 0 HB3 CYS A 38 3.053 -1.822 -6.071 1.00 5.25 H new ATOM 0 HG CYS A 38 5.405 -1.919 -4.909 1.00 4.12 H new ATOM 639 N HIS A 39 3.198 0.490 -7.801 1.00 65.15 N ATOM 640 CA HIS A 39 4.059 1.113 -8.812 1.00 1.03 C ATOM 641 C HIS A 39 3.782 2.608 -8.943 1.00 21.21 C ATOM 642 O HIS A 39 4.667 3.384 -9.303 1.00 24.54 O ATOM 643 CB HIS A 39 3.877 0.425 -10.170 1.00 40.20 C ATOM 644 CG HIS A 39 4.424 -0.971 -10.224 1.00 31.50 C ATOM 645 ND1 HIS A 39 4.298 -1.778 -11.329 1.00 54.13 N ATOM 646 CD2 HIS A 39 5.059 -1.717 -9.289 1.00 14.41 C ATOM 647 CE1 HIS A 39 4.825 -2.959 -11.073 1.00 23.52 C ATOM 648 NE2 HIS A 39 5.296 -2.952 -9.840 1.00 14.31 N ATOM 0 H HIS A 39 2.625 -0.276 -8.155 1.00 65.15 H new ATOM 0 HA HIS A 39 5.091 0.990 -8.484 1.00 1.03 H new ATOM 0 HB2 HIS A 39 2.815 0.398 -10.413 1.00 40.20 H new ATOM 0 HB3 HIS A 39 4.364 1.025 -10.938 1.00 40.20 H new ATOM 0 HD2 HIS A 39 5.329 -1.399 -8.293 1.00 14.41 H new ATOM 0 HE1 HIS A 39 4.865 -3.793 -11.758 1.00 23.52 H new ATOM 0 HE2 HIS A 39 5.758 -3.733 -9.375 1.00 14.31 H new ATOM 657 N THR A 40 2.553 3.007 -8.656 1.00 42.41 N ATOM 658 CA THR A 40 2.184 4.410 -8.690 1.00 22.11 C ATOM 659 C THR A 40 2.535 5.106 -7.372 1.00 1.41 C ATOM 660 O THR A 40 3.212 6.137 -7.355 1.00 12.01 O ATOM 661 CB THR A 40 0.677 4.575 -8.967 1.00 71.02 C ATOM 662 OG1 THR A 40 0.335 3.946 -10.210 1.00 44.52 O ATOM 663 CG2 THR A 40 0.286 6.045 -9.011 1.00 20.42 C ATOM 0 H THR A 40 1.794 2.377 -8.397 1.00 42.41 H new ATOM 0 HA THR A 40 2.750 4.874 -9.497 1.00 22.11 H new ATOM 0 HB THR A 40 0.129 4.098 -8.154 1.00 71.02 H new ATOM 0 HG1 THR A 40 0.168 2.992 -10.059 1.00 44.52 H new ATOM 0 HG21 THR A 40 -0.783 6.132 -9.208 1.00 20.42 H new ATOM 0 HG22 THR A 40 0.517 6.512 -8.054 1.00 20.42 H new ATOM 0 HG23 THR A 40 0.843 6.546 -9.803 1.00 20.42 H new ATOM 671 N GLN A 41 2.099 4.513 -6.269 1.00 44.01 N ATOM 672 CA GLN A 41 2.173 5.161 -4.966 1.00 52.14 C ATOM 673 C GLN A 41 3.572 5.146 -4.376 1.00 15.20 C ATOM 674 O GLN A 41 3.910 5.991 -3.551 1.00 74.14 O ATOM 675 CB GLN A 41 1.177 4.528 -4.029 1.00 31.51 C ATOM 676 CG GLN A 41 -0.221 4.845 -4.477 1.00 5.53 C ATOM 677 CD GLN A 41 -1.251 3.972 -3.848 1.00 74.35 C ATOM 678 OE1 GLN A 41 -1.169 3.610 -2.676 1.00 63.03 O ATOM 679 NE2 GLN A 41 -2.205 3.588 -4.653 1.00 72.51 N ATOM 0 H GLN A 41 1.688 3.580 -6.251 1.00 44.01 H new ATOM 0 HA GLN A 41 1.921 6.212 -5.106 1.00 52.14 H new ATOM 0 HB2 GLN A 41 1.324 3.448 -4.004 1.00 31.51 H new ATOM 0 HB3 GLN A 41 1.335 4.895 -3.015 1.00 31.51 H new ATOM 0 HG2 GLN A 41 -0.444 5.886 -4.242 1.00 5.53 H new ATOM 0 HG3 GLN A 41 -0.280 4.743 -5.561 1.00 5.53 H new ATOM 0 HE21 GLN A 41 -2.223 3.920 -5.617 1.00 72.51 H new ATOM 0 HE22 GLN A 41 -2.932 2.956 -4.318 1.00 72.51 H new ATOM 688 N ARG A 42 4.385 4.191 -4.799 1.00 5.53 N ATOM 689 CA ARG A 42 5.790 4.176 -4.400 1.00 3.04 C ATOM 690 C ARG A 42 6.439 5.501 -4.782 1.00 2.41 C ATOM 691 O ARG A 42 7.190 6.096 -4.008 1.00 52.41 O ATOM 692 CB ARG A 42 6.553 3.036 -5.077 1.00 61.21 C ATOM 693 CG ARG A 42 7.979 2.894 -4.568 1.00 22.30 C ATOM 694 CD ARG A 42 8.922 2.419 -5.662 1.00 4.13 C ATOM 695 NE ARG A 42 10.284 2.236 -5.160 1.00 53.34 N ATOM 696 CZ ARG A 42 11.211 1.496 -5.766 1.00 70.24 C ATOM 697 NH1 ARG A 42 10.964 0.933 -6.940 1.00 12.31 N ATOM 698 NH2 ARG A 42 12.400 1.340 -5.202 1.00 51.21 N ATOM 0 H ARG A 42 4.105 3.424 -5.410 1.00 5.53 H new ATOM 0 HA ARG A 42 5.832 4.026 -3.321 1.00 3.04 H new ATOM 0 HB2 ARG A 42 6.019 2.100 -4.912 1.00 61.21 H new ATOM 0 HB3 ARG A 42 6.572 3.207 -6.153 1.00 61.21 H new ATOM 0 HG2 ARG A 42 8.324 3.853 -4.181 1.00 22.30 H new ATOM 0 HG3 ARG A 42 8.000 2.188 -3.737 1.00 22.30 H new ATOM 0 HD2 ARG A 42 8.557 1.479 -6.074 1.00 4.13 H new ATOM 0 HD3 ARG A 42 8.929 3.143 -6.477 1.00 4.13 H new ATOM 0 HE ARG A 42 10.540 2.705 -4.291 1.00 53.34 H new ATOM 0 HH11 ARG A 42 10.057 1.065 -7.388 1.00 12.31 H new ATOM 0 HH12 ARG A 42 11.681 0.368 -7.396 1.00 12.31 H new ATOM 0 HH21 ARG A 42 12.602 1.786 -4.307 1.00 51.21 H new ATOM 0 HH22 ARG A 42 13.113 0.774 -5.663 1.00 51.21 H new ATOM 712 N LYS A 43 6.118 5.971 -5.977 1.00 52.41 N ATOM 713 CA LYS A 43 6.642 7.220 -6.467 1.00 21.23 C ATOM 714 C LYS A 43 5.924 8.389 -5.796 1.00 11.33 C ATOM 715 O LYS A 43 6.521 9.433 -5.552 1.00 11.03 O ATOM 716 CB LYS A 43 6.507 7.252 -7.990 1.00 33.50 C ATOM 717 CG LYS A 43 6.911 8.559 -8.638 1.00 24.20 C ATOM 718 CD LYS A 43 5.689 9.367 -9.035 1.00 33.34 C ATOM 719 CE LYS A 43 4.849 8.640 -10.077 1.00 61.12 C ATOM 720 NZ LYS A 43 5.587 8.425 -11.350 1.00 34.33 N ATOM 0 H LYS A 43 5.490 5.495 -6.625 1.00 52.41 H new ATOM 0 HA LYS A 43 7.699 7.313 -6.219 1.00 21.23 H new ATOM 0 HB2 LYS A 43 7.115 6.451 -8.411 1.00 33.50 H new ATOM 0 HB3 LYS A 43 5.471 7.038 -8.253 1.00 33.50 H new ATOM 0 HG2 LYS A 43 7.526 9.137 -7.948 1.00 24.20 H new ATOM 0 HG3 LYS A 43 7.522 8.360 -9.518 1.00 24.20 H new ATOM 0 HD2 LYS A 43 5.082 9.566 -8.152 1.00 33.34 H new ATOM 0 HD3 LYS A 43 6.004 10.333 -9.430 1.00 33.34 H new ATOM 0 HE2 LYS A 43 4.532 7.677 -9.677 1.00 61.12 H new ATOM 0 HE3 LYS A 43 3.945 9.215 -10.277 1.00 61.12 H new ATOM 0 HZ1 LYS A 43 4.929 8.083 -12.079 1.00 34.33 H new ATOM 0 HZ2 LYS A 43 6.013 9.322 -11.660 1.00 34.33 H new ATOM 0 HZ3 LYS A 43 6.336 7.719 -11.202 1.00 34.33 H new ATOM 734 N MET A 44 4.647 8.192 -5.471 1.00 65.40 N ATOM 735 CA MET A 44 3.869 9.201 -4.751 1.00 61.50 C ATOM 736 C MET A 44 4.477 9.509 -3.392 1.00 25.45 C ATOM 737 O MET A 44 4.606 10.674 -3.020 1.00 43.12 O ATOM 738 CB MET A 44 2.421 8.752 -4.555 1.00 32.42 C ATOM 739 CG MET A 44 1.667 8.595 -5.853 1.00 42.14 C ATOM 740 SD MET A 44 1.731 10.087 -6.854 1.00 24.42 S ATOM 741 CE MET A 44 1.830 9.348 -8.472 1.00 64.23 C ATOM 0 H MET A 44 4.128 7.343 -5.695 1.00 65.40 H new ATOM 0 HA MET A 44 3.887 10.103 -5.363 1.00 61.50 H new ATOM 0 HB2 MET A 44 2.411 7.803 -4.019 1.00 32.42 H new ATOM 0 HB3 MET A 44 1.904 9.478 -3.927 1.00 32.42 H new ATOM 0 HG2 MET A 44 2.086 7.762 -6.417 1.00 42.14 H new ATOM 0 HG3 MET A 44 0.627 8.345 -5.640 1.00 42.14 H new ATOM 0 HE1 MET A 44 2.142 10.100 -9.197 1.00 64.23 H new ATOM 0 HE2 MET A 44 2.556 8.535 -8.457 1.00 64.23 H new ATOM 0 HE3 MET A 44 0.852 8.957 -8.754 1.00 64.23 H new ATOM 751 N ARG A 45 4.849 8.471 -2.650 1.00 20.04 N ATOM 752 CA ARG A 45 5.402 8.667 -1.313 1.00 50.22 C ATOM 753 C ARG A 45 6.741 9.390 -1.383 1.00 73.32 C ATOM 754 O ARG A 45 7.072 10.185 -0.508 1.00 22.33 O ATOM 755 CB ARG A 45 5.502 7.333 -0.539 1.00 50.25 C ATOM 756 CG ARG A 45 6.545 6.327 -1.026 1.00 62.25 C ATOM 757 CD ARG A 45 7.937 6.631 -0.480 1.00 10.44 C ATOM 758 NE ARG A 45 8.797 5.446 -0.449 1.00 53.04 N ATOM 759 CZ ARG A 45 9.636 5.094 -1.425 1.00 52.21 C ATOM 760 NH1 ARG A 45 9.686 5.797 -2.549 1.00 13.11 N ATOM 761 NH2 ARG A 45 10.409 4.026 -1.285 1.00 31.30 N ATOM 0 H ARG A 45 4.779 7.497 -2.946 1.00 20.04 H new ATOM 0 HA ARG A 45 4.716 9.302 -0.753 1.00 50.22 H new ATOM 0 HB2 ARG A 45 5.713 7.562 0.506 1.00 50.25 H new ATOM 0 HB3 ARG A 45 4.525 6.850 -0.568 1.00 50.25 H new ATOM 0 HG2 ARG A 45 6.249 5.323 -0.722 1.00 62.25 H new ATOM 0 HG3 ARG A 45 6.574 6.335 -2.116 1.00 62.25 H new ATOM 0 HD2 ARG A 45 8.405 7.400 -1.095 1.00 10.44 H new ATOM 0 HD3 ARG A 45 7.848 7.038 0.527 1.00 10.44 H new ATOM 0 HE ARG A 45 8.751 4.848 0.376 1.00 53.04 H new ATOM 0 HH11 ARG A 45 9.082 6.610 -2.669 1.00 13.11 H new ATOM 0 HH12 ARG A 45 10.329 5.525 -3.293 1.00 13.11 H new ATOM 0 HH21 ARG A 45 10.363 3.472 -0.430 1.00 31.30 H new ATOM 0 HH22 ARG A 45 11.050 3.759 -2.032 1.00 31.30 H new ATOM 775 N LYS A 46 7.494 9.135 -2.444 1.00 21.10 N ATOM 776 CA LYS A 46 8.760 9.827 -2.660 1.00 32.31 C ATOM 777 C LYS A 46 8.488 11.262 -3.103 1.00 61.55 C ATOM 778 O LYS A 46 9.188 12.196 -2.718 1.00 41.42 O ATOM 779 CB LYS A 46 9.596 9.074 -3.711 1.00 64.23 C ATOM 780 CG LYS A 46 11.020 9.597 -3.895 1.00 13.44 C ATOM 781 CD LYS A 46 11.087 10.779 -4.858 1.00 71.23 C ATOM 782 CE LYS A 46 10.743 10.366 -6.282 1.00 14.35 C ATOM 783 NZ LYS A 46 11.779 9.476 -6.871 1.00 31.54 N ATOM 0 H LYS A 46 7.253 8.457 -3.167 1.00 21.10 H new ATOM 0 HA LYS A 46 9.327 9.853 -1.730 1.00 32.31 H new ATOM 0 HB2 LYS A 46 9.644 8.022 -3.430 1.00 64.23 H new ATOM 0 HB3 LYS A 46 9.079 9.124 -4.669 1.00 64.23 H new ATOM 0 HG2 LYS A 46 11.421 9.897 -2.927 1.00 13.44 H new ATOM 0 HG3 LYS A 46 11.654 8.792 -4.267 1.00 13.44 H new ATOM 0 HD2 LYS A 46 10.398 11.556 -4.528 1.00 71.23 H new ATOM 0 HD3 LYS A 46 12.088 11.210 -4.836 1.00 71.23 H new ATOM 0 HE2 LYS A 46 9.780 9.855 -6.288 1.00 14.35 H new ATOM 0 HE3 LYS A 46 10.635 11.256 -6.902 1.00 14.35 H new ATOM 0 HZ1 LYS A 46 11.606 9.369 -7.891 1.00 31.54 H new ATOM 0 HZ2 LYS A 46 12.720 9.892 -6.721 1.00 31.54 H new ATOM 0 HZ3 LYS A 46 11.736 8.543 -6.413 1.00 31.54 H new ATOM 797 N GLN A 47 7.440 11.421 -3.899 1.00 44.34 N ATOM 798 CA GLN A 47 7.055 12.712 -4.437 1.00 74.05 C ATOM 799 C GLN A 47 6.425 13.583 -3.350 1.00 0.00 C ATOM 800 O GLN A 47 6.275 14.793 -3.516 1.00 54.23 O ATOM 801 CB GLN A 47 6.060 12.497 -5.577 1.00 60.44 C ATOM 802 CG GLN A 47 6.011 13.636 -6.571 1.00 32.21 C ATOM 803 CD GLN A 47 7.285 13.752 -7.385 1.00 43.42 C ATOM 804 OE1 GLN A 47 7.684 14.846 -7.777 1.00 53.43 O ATOM 805 NE2 GLN A 47 7.915 12.620 -7.663 1.00 4.44 N ATOM 0 H GLN A 47 6.833 10.654 -4.189 1.00 44.34 H new ATOM 0 HA GLN A 47 7.942 13.224 -4.810 1.00 74.05 H new ATOM 0 HB2 GLN A 47 6.319 11.579 -6.104 1.00 60.44 H new ATOM 0 HB3 GLN A 47 5.065 12.353 -5.155 1.00 60.44 H new ATOM 0 HG2 GLN A 47 5.166 13.491 -7.244 1.00 32.21 H new ATOM 0 HG3 GLN A 47 5.837 14.571 -6.039 1.00 32.21 H new ATOM 0 HE21 GLN A 47 7.548 11.734 -7.317 1.00 4.44 H new ATOM 0 HE22 GLN A 47 8.767 12.635 -8.223 1.00 4.44 H new ATOM 814 N GLY A 48 6.054 12.952 -2.239 1.00 12.45 N ATOM 815 CA GLY A 48 5.409 13.665 -1.153 1.00 63.11 C ATOM 816 C GLY A 48 3.923 13.840 -1.394 1.00 71.44 C ATOM 817 O GLY A 48 3.295 14.731 -0.827 1.00 13.53 O ATOM 0 H GLY A 48 6.190 11.955 -2.073 1.00 12.45 H new ATOM 0 HA2 GLY A 48 5.564 13.123 -0.220 1.00 63.11 H new ATOM 0 HA3 GLY A 48 5.875 14.643 -1.034 1.00 63.11 H new ATOM 821 N LYS A 49 3.363 12.989 -2.247 1.00 2.43 N ATOM 822 CA LYS A 49 1.951 13.076 -2.617 1.00 11.52 C ATOM 823 C LYS A 49 1.116 12.150 -1.752 1.00 20.15 C ATOM 824 O LYS A 49 -0.110 12.245 -1.709 1.00 31.21 O ATOM 825 CB LYS A 49 1.764 12.714 -4.093 1.00 14.32 C ATOM 826 CG LYS A 49 1.609 13.906 -5.037 1.00 32.32 C ATOM 827 CD LYS A 49 2.877 14.749 -5.170 1.00 32.31 C ATOM 828 CE LYS A 49 3.112 15.634 -3.954 1.00 20.52 C ATOM 829 NZ LYS A 49 4.269 16.554 -4.137 1.00 31.01 N ATOM 0 H LYS A 49 3.867 12.226 -2.699 1.00 2.43 H new ATOM 0 HA LYS A 49 1.619 14.102 -2.457 1.00 11.52 H new ATOM 0 HB2 LYS A 49 2.620 12.122 -4.417 1.00 14.32 H new ATOM 0 HB3 LYS A 49 0.883 12.079 -4.187 1.00 14.32 H new ATOM 0 HG2 LYS A 49 1.319 13.543 -6.023 1.00 32.32 H new ATOM 0 HG3 LYS A 49 0.797 14.539 -4.679 1.00 32.32 H new ATOM 0 HD2 LYS A 49 3.735 14.091 -5.309 1.00 32.31 H new ATOM 0 HD3 LYS A 49 2.805 15.372 -6.062 1.00 32.31 H new ATOM 0 HE2 LYS A 49 2.214 16.219 -3.755 1.00 20.52 H new ATOM 0 HE3 LYS A 49 3.285 15.007 -3.079 1.00 20.52 H new ATOM 0 HZ1 LYS A 49 4.102 17.432 -3.606 1.00 31.01 H new ATOM 0 HZ2 LYS A 49 5.135 16.097 -3.786 1.00 31.01 H new ATOM 0 HZ3 LYS A 49 4.379 16.776 -5.147 1.00 31.01 H new ATOM 843 N LEU A 50 1.795 11.255 -1.068 1.00 24.42 N ATOM 844 CA LEU A 50 1.137 10.301 -0.189 1.00 55.31 C ATOM 845 C LEU A 50 1.096 10.838 1.235 1.00 42.12 C ATOM 846 O LEU A 50 2.044 11.479 1.687 1.00 33.10 O ATOM 847 CB LEU A 50 1.894 8.969 -0.206 1.00 45.43 C ATOM 848 CG LEU A 50 1.210 7.812 -0.943 1.00 1.50 C ATOM 849 CD1 LEU A 50 2.102 6.581 -0.941 1.00 64.41 C ATOM 850 CD2 LEU A 50 -0.126 7.483 -0.302 1.00 3.11 C ATOM 0 H LEU A 50 2.810 11.164 -1.102 1.00 24.42 H new ATOM 0 HA LEU A 50 0.118 10.147 -0.544 1.00 55.31 H new ATOM 0 HB2 LEU A 50 2.870 9.136 -0.661 1.00 45.43 H new ATOM 0 HB3 LEU A 50 2.071 8.662 0.825 1.00 45.43 H new ATOM 0 HG LEU A 50 1.036 8.122 -1.974 1.00 1.50 H new ATOM 0 HD11 LEU A 50 1.602 5.768 -1.468 1.00 64.41 H new ATOM 0 HD12 LEU A 50 3.043 6.813 -1.440 1.00 64.41 H new ATOM 0 HD13 LEU A 50 2.302 6.278 0.087 1.00 64.41 H new ATOM 0 HD21 LEU A 50 -0.595 6.659 -0.840 1.00 3.11 H new ATOM 0 HD22 LEU A 50 0.030 7.195 0.738 1.00 3.11 H new ATOM 0 HD23 LEU A 50 -0.774 8.358 -0.342 1.00 3.11 H new ATOM 862 N PRO A 51 -0.008 10.602 1.953 1.00 32.34 N ATOM 863 CA PRO A 51 -0.090 10.877 3.378 1.00 45.14 C ATOM 864 C PRO A 51 0.451 9.718 4.209 1.00 24.43 C ATOM 865 O PRO A 51 0.550 8.581 3.733 1.00 2.15 O ATOM 866 CB PRO A 51 -1.590 11.042 3.606 1.00 62.45 C ATOM 867 CG PRO A 51 -2.218 10.136 2.608 1.00 65.44 C ATOM 868 CD PRO A 51 -1.292 10.114 1.417 1.00 31.01 C ATOM 0 HA PRO A 51 0.500 11.745 3.673 1.00 45.14 H new ATOM 0 HB2 PRO A 51 -1.870 10.768 4.623 1.00 62.45 H new ATOM 0 HB3 PRO A 51 -1.903 12.075 3.457 1.00 62.45 H new ATOM 0 HG2 PRO A 51 -2.348 9.135 3.019 1.00 65.44 H new ATOM 0 HG3 PRO A 51 -3.208 10.495 2.325 1.00 65.44 H new ATOM 0 HD2 PRO A 51 -1.196 9.110 1.005 1.00 31.01 H new ATOM 0 HD3 PRO A 51 -1.659 10.754 0.615 1.00 31.01 H new ATOM 876 N ASN A 52 0.781 10.006 5.453 1.00 22.43 N ATOM 877 CA ASN A 52 1.301 9.004 6.359 1.00 14.54 C ATOM 878 C ASN A 52 0.195 8.036 6.758 1.00 74.04 C ATOM 879 O ASN A 52 0.457 6.895 7.115 1.00 11.20 O ATOM 880 CB ASN A 52 1.874 9.688 7.597 1.00 32.32 C ATOM 881 CG ASN A 52 2.468 8.713 8.586 1.00 0.44 C ATOM 882 OD1 ASN A 52 3.087 7.716 8.210 1.00 33.12 O ATOM 883 ND2 ASN A 52 2.269 8.985 9.857 1.00 64.14 N ATOM 0 H ASN A 52 0.696 10.937 5.861 1.00 22.43 H new ATOM 0 HA ASN A 52 2.091 8.442 5.861 1.00 14.54 H new ATOM 0 HB2 ASN A 52 2.641 10.399 7.291 1.00 32.32 H new ATOM 0 HB3 ASN A 52 1.086 10.260 8.087 1.00 32.32 H new ATOM 0 HD21 ASN A 52 2.633 8.359 10.576 1.00 64.14 H new ATOM 0 HD22 ASN A 52 1.751 9.822 10.124 1.00 64.14 H new ATOM 890 N ASP A 53 -1.045 8.507 6.667 1.00 1.21 N ATOM 891 CA ASP A 53 -2.211 7.722 7.063 1.00 74.24 C ATOM 892 C ASP A 53 -2.260 6.393 6.317 1.00 0.32 C ATOM 893 O ASP A 53 -2.368 5.331 6.928 1.00 35.31 O ATOM 894 CB ASP A 53 -3.495 8.515 6.800 1.00 13.34 C ATOM 895 CG ASP A 53 -3.486 9.875 7.471 1.00 25.35 C ATOM 896 OD1 ASP A 53 -3.834 9.960 8.669 1.00 12.13 O ATOM 897 OD2 ASP A 53 -3.107 10.865 6.807 1.00 33.22 O ATOM 0 H ASP A 53 -1.270 9.439 6.319 1.00 1.21 H new ATOM 0 HA ASP A 53 -2.129 7.512 8.129 1.00 74.24 H new ATOM 0 HB2 ASP A 53 -3.624 8.645 5.725 1.00 13.34 H new ATOM 0 HB3 ASP A 53 -4.351 7.943 7.157 1.00 13.34 H new ATOM 902 N ARG A 54 -2.158 6.452 4.996 1.00 23.11 N ATOM 903 CA ARG A 54 -2.158 5.244 4.179 1.00 12.11 C ATOM 904 C ARG A 54 -0.891 4.439 4.424 1.00 73.50 C ATOM 905 O ARG A 54 -0.941 3.234 4.666 1.00 61.31 O ATOM 906 CB ARG A 54 -2.265 5.603 2.699 1.00 32.43 C ATOM 907 CG ARG A 54 -2.576 4.411 1.815 1.00 22.21 C ATOM 908 CD ARG A 54 -2.562 4.785 0.344 1.00 32.13 C ATOM 909 NE ARG A 54 -3.681 5.657 -0.026 1.00 74.21 N ATOM 910 CZ ARG A 54 -4.219 5.700 -1.246 1.00 63.34 C ATOM 911 NH1 ARG A 54 -3.768 4.906 -2.207 1.00 60.34 N ATOM 912 NH2 ARG A 54 -5.204 6.548 -1.516 1.00 30.22 N ATOM 0 H ARG A 54 -2.074 7.320 4.468 1.00 23.11 H new ATOM 0 HA ARG A 54 -3.021 4.640 4.460 1.00 12.11 H new ATOM 0 HB2 ARG A 54 -3.043 6.355 2.570 1.00 32.43 H new ATOM 0 HB3 ARG A 54 -1.328 6.054 2.373 1.00 32.43 H new ATOM 0 HG2 ARG A 54 -1.846 3.622 1.997 1.00 22.21 H new ATOM 0 HG3 ARG A 54 -3.554 4.007 2.079 1.00 22.21 H new ATOM 0 HD2 ARG A 54 -1.623 5.286 0.109 1.00 32.13 H new ATOM 0 HD3 ARG A 54 -2.599 3.877 -0.258 1.00 32.13 H new ATOM 0 HE ARG A 54 -4.071 6.267 0.692 1.00 74.21 H new ATOM 0 HH11 ARG A 54 -3.005 4.257 -2.016 1.00 60.34 H new ATOM 0 HH12 ARG A 54 -4.184 4.944 -3.137 1.00 60.34 H new ATOM 0 HH21 ARG A 54 -5.554 7.172 -0.789 1.00 30.22 H new ATOM 0 HH22 ARG A 54 -5.611 6.576 -2.451 1.00 30.22 H new ATOM 926 N ARG A 55 0.240 5.127 4.363 1.00 3.30 N ATOM 927 CA ARG A 55 1.550 4.528 4.624 1.00 14.45 C ATOM 928 C ARG A 55 1.554 3.748 5.948 1.00 64.14 C ATOM 929 O ARG A 55 2.192 2.699 6.062 1.00 70.23 O ATOM 930 CB ARG A 55 2.613 5.646 4.630 1.00 32.12 C ATOM 931 CG ARG A 55 4.051 5.197 4.896 1.00 1.22 C ATOM 932 CD ARG A 55 4.322 5.023 6.381 1.00 72.32 C ATOM 933 NE ARG A 55 5.736 4.785 6.674 1.00 73.13 N ATOM 934 CZ ARG A 55 6.188 3.756 7.386 1.00 41.42 C ATOM 935 NH1 ARG A 55 5.349 2.827 7.811 1.00 42.30 N ATOM 936 NH2 ARG A 55 7.480 3.656 7.670 1.00 63.52 N ATOM 0 H ARG A 55 0.280 6.119 4.131 1.00 3.30 H new ATOM 0 HA ARG A 55 1.783 3.811 3.837 1.00 14.45 H new ATOM 0 HB2 ARG A 55 2.584 6.154 3.666 1.00 32.12 H new ATOM 0 HB3 ARG A 55 2.336 6.380 5.386 1.00 32.12 H new ATOM 0 HG2 ARG A 55 4.239 4.256 4.379 1.00 1.22 H new ATOM 0 HG3 ARG A 55 4.743 5.931 4.484 1.00 1.22 H new ATOM 0 HD2 ARG A 55 3.990 5.914 6.913 1.00 72.32 H new ATOM 0 HD3 ARG A 55 3.732 4.188 6.758 1.00 72.32 H new ATOM 0 HE ARG A 55 6.418 5.450 6.309 1.00 73.13 H new ATOM 0 HH11 ARG A 55 4.355 2.899 7.593 1.00 42.30 H new ATOM 0 HH12 ARG A 55 5.695 2.038 8.357 1.00 42.30 H new ATOM 0 HH21 ARG A 55 8.131 4.370 7.342 1.00 63.52 H new ATOM 0 HH22 ARG A 55 7.822 2.866 8.216 1.00 63.52 H new ATOM 950 N LEU A 56 0.838 4.266 6.940 1.00 4.21 N ATOM 951 CA LEU A 56 0.758 3.637 8.253 1.00 20.52 C ATOM 952 C LEU A 56 -0.010 2.318 8.185 1.00 3.34 C ATOM 953 O LEU A 56 0.397 1.322 8.783 1.00 34.21 O ATOM 954 CB LEU A 56 0.085 4.590 9.242 1.00 20.10 C ATOM 955 CG LEU A 56 0.224 4.213 10.715 1.00 44.50 C ATOM 956 CD1 LEU A 56 1.690 4.142 11.110 1.00 25.15 C ATOM 957 CD2 LEU A 56 -0.516 5.216 11.583 1.00 75.30 C ATOM 0 H LEU A 56 0.300 5.129 6.858 1.00 4.21 H new ATOM 0 HA LEU A 56 1.770 3.419 8.593 1.00 20.52 H new ATOM 0 HB2 LEU A 56 0.501 5.587 9.099 1.00 20.10 H new ATOM 0 HB3 LEU A 56 -0.976 4.649 8.998 1.00 20.10 H new ATOM 0 HG LEU A 56 -0.218 3.228 10.868 1.00 44.50 H new ATOM 0 HD11 LEU A 56 1.770 3.872 12.163 1.00 25.15 H new ATOM 0 HD12 LEU A 56 2.194 3.390 10.503 1.00 25.15 H new ATOM 0 HD13 LEU A 56 2.158 5.113 10.948 1.00 25.15 H new ATOM 0 HD21 LEU A 56 -0.410 4.938 12.632 1.00 75.30 H new ATOM 0 HD22 LEU A 56 -0.097 6.210 11.428 1.00 75.30 H new ATOM 0 HD23 LEU A 56 -1.572 5.221 11.314 1.00 75.30 H new ATOM 969 N LEU A 57 -1.118 2.313 7.451 1.00 62.12 N ATOM 970 CA LEU A 57 -1.917 1.100 7.279 1.00 45.32 C ATOM 971 C LEU A 57 -1.111 0.014 6.575 1.00 64.21 C ATOM 972 O LEU A 57 -1.266 -1.173 6.863 1.00 51.43 O ATOM 973 CB LEU A 57 -3.201 1.394 6.497 1.00 53.04 C ATOM 974 CG LEU A 57 -4.415 1.789 7.347 1.00 22.43 C ATOM 975 CD1 LEU A 57 -4.146 3.061 8.137 1.00 15.41 C ATOM 976 CD2 LEU A 57 -5.644 1.957 6.467 1.00 13.14 C ATOM 0 H LEU A 57 -1.484 3.132 6.966 1.00 62.12 H new ATOM 0 HA LEU A 57 -2.192 0.741 8.271 1.00 45.32 H new ATOM 0 HB2 LEU A 57 -2.998 2.197 5.788 1.00 53.04 H new ATOM 0 HB3 LEU A 57 -3.460 0.511 5.913 1.00 53.04 H new ATOM 0 HG LEU A 57 -4.602 0.987 8.061 1.00 22.43 H new ATOM 0 HD11 LEU A 57 -5.025 3.314 8.729 1.00 15.41 H new ATOM 0 HD12 LEU A 57 -3.295 2.905 8.800 1.00 15.41 H new ATOM 0 HD13 LEU A 57 -3.925 3.877 7.449 1.00 15.41 H new ATOM 0 HD21 LEU A 57 -6.498 2.237 7.084 1.00 13.14 H new ATOM 0 HD22 LEU A 57 -5.459 2.737 5.728 1.00 13.14 H new ATOM 0 HD23 LEU A 57 -5.858 1.018 5.957 1.00 13.14 H new ATOM 988 N LEU A 58 -0.244 0.432 5.661 1.00 4.33 N ATOM 989 CA LEU A 58 0.657 -0.492 4.979 1.00 4.43 C ATOM 990 C LEU A 58 1.651 -1.095 5.967 1.00 54.14 C ATOM 991 O LEU A 58 1.978 -2.278 5.904 1.00 54.35 O ATOM 992 CB LEU A 58 1.413 0.220 3.849 1.00 53.42 C ATOM 993 CG LEU A 58 0.711 0.252 2.488 1.00 0.21 C ATOM 994 CD1 LEU A 58 0.467 -1.158 1.990 1.00 43.55 C ATOM 995 CD2 LEU A 58 -0.595 1.026 2.560 1.00 23.22 C ATOM 0 H LEU A 58 -0.145 1.406 5.374 1.00 4.33 H new ATOM 0 HA LEU A 58 0.056 -1.292 4.547 1.00 4.43 H new ATOM 0 HB2 LEU A 58 1.608 1.247 4.159 1.00 53.42 H new ATOM 0 HB3 LEU A 58 2.381 -0.265 3.725 1.00 53.42 H new ATOM 0 HG LEU A 58 1.364 0.766 1.783 1.00 0.21 H new ATOM 0 HD11 LEU A 58 -0.033 -1.121 1.022 1.00 43.55 H new ATOM 0 HD12 LEU A 58 1.420 -1.677 1.887 1.00 43.55 H new ATOM 0 HD13 LEU A 58 -0.162 -1.692 2.702 1.00 43.55 H new ATOM 0 HD21 LEU A 58 -1.070 1.031 1.579 1.00 23.22 H new ATOM 0 HD22 LEU A 58 -1.260 0.552 3.282 1.00 23.22 H new ATOM 0 HD23 LEU A 58 -0.394 2.051 2.871 1.00 23.22 H new ATOM 1007 N ASP A 59 2.117 -0.273 6.891 1.00 31.23 N ATOM 1008 CA ASP A 59 3.081 -0.716 7.893 1.00 22.10 C ATOM 1009 C ASP A 59 2.455 -1.765 8.802 1.00 12.35 C ATOM 1010 O ASP A 59 3.101 -2.740 9.183 1.00 62.24 O ATOM 1011 CB ASP A 59 3.563 0.472 8.726 1.00 14.15 C ATOM 1012 CG ASP A 59 4.783 0.146 9.561 1.00 3.44 C ATOM 1013 OD1 ASP A 59 4.632 -0.445 10.644 1.00 51.35 O ATOM 1014 OD2 ASP A 59 5.906 0.502 9.135 1.00 23.35 O ATOM 0 H ASP A 59 1.845 0.707 6.971 1.00 31.23 H new ATOM 0 HA ASP A 59 3.935 -1.158 7.379 1.00 22.10 H new ATOM 0 HB2 ASP A 59 3.795 1.305 8.062 1.00 14.15 H new ATOM 0 HB3 ASP A 59 2.757 0.801 9.382 1.00 14.15 H new ATOM 1019 N LYS A 60 1.182 -1.566 9.122 1.00 42.10 N ATOM 1020 CA LYS A 60 0.463 -2.462 10.011 1.00 73.23 C ATOM 1021 C LYS A 60 0.340 -3.865 9.429 1.00 71.52 C ATOM 1022 O LYS A 60 0.513 -4.852 10.145 1.00 50.04 O ATOM 1023 CB LYS A 60 -0.920 -1.894 10.319 1.00 64.20 C ATOM 1024 CG LYS A 60 -1.008 -1.197 11.666 1.00 71.14 C ATOM 1025 CD LYS A 60 -0.108 0.024 11.737 1.00 72.11 C ATOM 1026 CE LYS A 60 -0.101 0.632 13.132 1.00 1.43 C ATOM 1027 NZ LYS A 60 -1.471 0.991 13.593 1.00 74.32 N ATOM 0 H LYS A 60 0.625 -0.785 8.775 1.00 42.10 H new ATOM 0 HA LYS A 60 1.036 -2.542 10.935 1.00 73.23 H new ATOM 0 HB2 LYS A 60 -1.196 -1.188 9.536 1.00 64.20 H new ATOM 0 HB3 LYS A 60 -1.650 -2.703 10.290 1.00 64.20 H new ATOM 0 HG2 LYS A 60 -2.039 -0.898 11.852 1.00 71.14 H new ATOM 0 HG3 LYS A 60 -0.732 -1.897 12.455 1.00 71.14 H new ATOM 0 HD2 LYS A 60 0.907 -0.254 11.455 1.00 72.11 H new ATOM 0 HD3 LYS A 60 -0.446 0.769 11.016 1.00 72.11 H new ATOM 0 HE2 LYS A 60 0.343 -0.075 13.833 1.00 1.43 H new ATOM 0 HE3 LYS A 60 0.527 1.523 13.136 1.00 1.43 H new ATOM 0 HZ1 LYS A 60 -1.408 1.552 14.467 1.00 74.32 H new ATOM 0 HZ2 LYS A 60 -1.950 1.549 12.857 1.00 74.32 H new ATOM 0 HZ3 LYS A 60 -2.014 0.123 13.777 1.00 74.32 H new ATOM 1041 N ILE A 61 0.056 -3.962 8.135 1.00 12.22 N ATOM 1042 CA ILE A 61 -0.074 -5.269 7.500 1.00 33.31 C ATOM 1043 C ILE A 61 1.298 -5.898 7.261 1.00 4.13 C ATOM 1044 O ILE A 61 1.406 -7.099 7.028 1.00 22.20 O ATOM 1045 CB ILE A 61 -0.860 -5.212 6.171 1.00 5.13 C ATOM 1046 CG1 ILE A 61 -0.230 -4.213 5.199 1.00 63.01 C ATOM 1047 CG2 ILE A 61 -2.310 -4.855 6.440 1.00 44.43 C ATOM 1048 CD1 ILE A 61 -0.878 -4.207 3.831 1.00 33.31 C ATOM 0 H ILE A 61 -0.087 -3.166 7.513 1.00 12.22 H new ATOM 0 HA ILE A 61 -0.643 -5.889 8.192 1.00 33.31 H new ATOM 0 HB ILE A 61 -0.819 -6.197 5.706 1.00 5.13 H new ATOM 0 HG12 ILE A 61 -0.295 -3.213 5.627 1.00 63.01 H new ATOM 0 HG13 ILE A 61 0.829 -4.445 5.089 1.00 63.01 H new ATOM 0 HG21 ILE A 61 -2.856 -4.817 5.498 1.00 44.43 H new ATOM 0 HG22 ILE A 61 -2.756 -5.609 7.088 1.00 44.43 H new ATOM 0 HG23 ILE A 61 -2.361 -3.882 6.928 1.00 44.43 H new ATOM 0 HD11 ILE A 61 -0.380 -3.475 3.196 1.00 33.31 H new ATOM 0 HD12 ILE A 61 -0.790 -5.197 3.382 1.00 33.31 H new ATOM 0 HD13 ILE A 61 -1.932 -3.945 3.929 1.00 33.31 H new ATOM 1060 N GLY A 62 2.347 -5.082 7.333 1.00 5.45 N ATOM 1061 CA GLY A 62 3.698 -5.597 7.201 1.00 43.50 C ATOM 1062 C GLY A 62 4.338 -5.247 5.871 1.00 45.54 C ATOM 1063 O GLY A 62 5.115 -6.031 5.320 1.00 42.21 O ATOM 0 H GLY A 62 2.285 -4.075 7.480 1.00 5.45 H new ATOM 0 HA2 GLY A 62 4.313 -5.201 8.009 1.00 43.50 H new ATOM 0 HA3 GLY A 62 3.681 -6.681 7.316 1.00 43.50 H new ATOM 1067 N PHE A 63 4.007 -4.083 5.339 1.00 23.55 N ATOM 1068 CA PHE A 63 4.591 -3.627 4.086 1.00 33.41 C ATOM 1069 C PHE A 63 5.808 -2.752 4.352 1.00 14.41 C ATOM 1070 O PHE A 63 5.778 -1.862 5.206 1.00 64.04 O ATOM 1071 CB PHE A 63 3.556 -2.855 3.260 1.00 31.12 C ATOM 1072 CG PHE A 63 3.981 -2.597 1.841 1.00 24.24 C ATOM 1073 CD1 PHE A 63 3.900 -3.600 0.888 1.00 12.45 C ATOM 1074 CD2 PHE A 63 4.458 -1.351 1.460 1.00 21.20 C ATOM 1075 CE1 PHE A 63 4.289 -3.371 -0.417 1.00 23.21 C ATOM 1076 CE2 PHE A 63 4.850 -1.115 0.156 1.00 43.24 C ATOM 1077 CZ PHE A 63 4.765 -2.125 -0.784 1.00 14.10 C ATOM 0 H PHE A 63 3.337 -3.435 5.754 1.00 23.55 H new ATOM 0 HA PHE A 63 4.908 -4.502 3.518 1.00 33.41 H new ATOM 0 HB2 PHE A 63 2.620 -3.414 3.253 1.00 31.12 H new ATOM 0 HB3 PHE A 63 3.354 -1.901 3.748 1.00 31.12 H new ATOM 0 HD1 PHE A 63 3.528 -4.574 1.170 1.00 12.45 H new ATOM 0 HD2 PHE A 63 4.524 -0.558 2.190 1.00 21.20 H new ATOM 0 HE1 PHE A 63 4.222 -4.162 -1.149 1.00 23.21 H new ATOM 0 HE2 PHE A 63 5.223 -0.142 -0.129 1.00 43.24 H new ATOM 0 HZ PHE A 63 5.070 -1.942 -1.804 1.00 14.10 H new ATOM 1087 N VAL A 64 6.879 -3.019 3.623 1.00 61.54 N ATOM 1088 CA VAL A 64 8.103 -2.265 3.759 1.00 1.35 C ATOM 1089 C VAL A 64 8.263 -1.317 2.573 1.00 54.01 C ATOM 1090 O VAL A 64 7.944 -1.674 1.437 1.00 2.34 O ATOM 1091 CB VAL A 64 9.320 -3.213 3.866 1.00 54.02 C ATOM 1092 CG1 VAL A 64 9.514 -4.012 2.586 1.00 5.54 C ATOM 1093 CG2 VAL A 64 10.578 -2.442 4.212 1.00 52.14 C ATOM 0 H VAL A 64 6.919 -3.762 2.925 1.00 61.54 H new ATOM 0 HA VAL A 64 8.053 -1.677 4.676 1.00 1.35 H new ATOM 0 HB VAL A 64 9.118 -3.918 4.672 1.00 54.02 H new ATOM 0 HG11 VAL A 64 10.377 -4.668 2.694 1.00 5.54 H new ATOM 0 HG12 VAL A 64 8.624 -4.611 2.393 1.00 5.54 H new ATOM 0 HG13 VAL A 64 9.679 -3.329 1.753 1.00 5.54 H new ATOM 0 HG21 VAL A 64 11.420 -3.131 4.282 1.00 52.14 H new ATOM 0 HG22 VAL A 64 10.777 -1.703 3.436 1.00 52.14 H new ATOM 0 HG23 VAL A 64 10.443 -1.936 5.168 1.00 52.14 H new