USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 462 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 Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 160:sc= -1.96 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.407 F(o=-0.95,f=-0.41) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.00091) USER MOD Single : A 22 GLN : amide:sc= -0.224 K(o=-0.22,f=-2.6!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -1.61! C(o=-1.6!,f=-9.9!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN :FLIP amide:sc= -1.8! C(o=-2.4!,f=-1.8!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.966 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.299 K(o=-0.3,f=-2.7!) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N VAL A 8 2.088 -7.726 4.918 1.00 51.12 N ATOM 93 CA VAL A 8 1.391 -7.567 3.648 1.00 71.24 C ATOM 94 C VAL A 8 1.994 -6.431 2.828 1.00 1.44 C ATOM 95 O VAL A 8 2.396 -5.403 3.373 1.00 41.11 O ATOM 96 CB VAL A 8 -0.109 -7.288 3.862 1.00 23.13 C ATOM 97 CG1 VAL A 8 -0.822 -7.144 2.526 1.00 4.04 C ATOM 98 CG2 VAL A 8 -0.741 -8.393 4.696 1.00 42.20 C ATOM 0 HA VAL A 8 1.506 -8.505 3.105 1.00 71.24 H new ATOM 0 HB VAL A 8 -0.213 -6.348 4.405 1.00 23.13 H new ATOM 0 HG11 VAL A 8 -1.880 -6.947 2.698 1.00 4.04 H new ATOM 0 HG12 VAL A 8 -0.385 -6.316 1.968 1.00 4.04 H new ATOM 0 HG13 VAL A 8 -0.712 -8.065 1.954 1.00 4.04 H new ATOM 0 HG21 VAL A 8 -1.801 -8.181 4.838 1.00 42.20 H new ATOM 0 HG22 VAL A 8 -0.628 -9.347 4.181 1.00 42.20 H new ATOM 0 HG23 VAL A 8 -0.248 -8.444 5.667 1.00 42.20 H new ATOM 108 N VAL A 9 2.054 -6.624 1.515 1.00 3.42 N ATOM 109 CA VAL A 9 2.608 -5.617 0.618 1.00 11.43 C ATOM 110 C VAL A 9 1.652 -5.320 -0.532 1.00 60.11 C ATOM 111 O VAL A 9 0.996 -6.220 -1.056 1.00 32.02 O ATOM 112 CB VAL A 9 3.964 -6.063 0.041 1.00 11.41 C ATOM 113 CG1 VAL A 9 5.106 -5.344 0.744 1.00 63.12 C ATOM 114 CG2 VAL A 9 4.123 -7.571 0.157 1.00 25.21 C ATOM 0 H VAL A 9 1.725 -7.469 1.048 1.00 3.42 H new ATOM 0 HA VAL A 9 2.753 -4.713 1.209 1.00 11.43 H new ATOM 0 HB VAL A 9 3.994 -5.797 -1.016 1.00 11.41 H new ATOM 0 HG11 VAL A 9 6.056 -5.672 0.323 1.00 63.12 H new ATOM 0 HG12 VAL A 9 4.999 -4.268 0.605 1.00 63.12 H new ATOM 0 HG13 VAL A 9 5.081 -5.576 1.809 1.00 63.12 H new ATOM 0 HG21 VAL A 9 5.087 -7.868 -0.256 1.00 25.21 H new ATOM 0 HG22 VAL A 9 4.072 -7.863 1.206 1.00 25.21 H new ATOM 0 HG23 VAL A 9 3.324 -8.065 -0.396 1.00 25.21 H new ATOM 124 N VAL A 10 1.579 -4.051 -0.920 1.00 24.31 N ATOM 125 CA VAL A 10 0.704 -3.635 -2.010 1.00 71.45 C ATOM 126 C VAL A 10 1.493 -2.936 -3.112 1.00 70.11 C ATOM 127 O VAL A 10 2.598 -2.444 -2.882 1.00 62.40 O ATOM 128 CB VAL A 10 -0.406 -2.690 -1.510 1.00 3.34 C ATOM 129 CG1 VAL A 10 -0.961 -3.176 -0.180 1.00 54.04 C ATOM 130 CG2 VAL A 10 0.120 -1.268 -1.390 1.00 10.33 C ATOM 0 H VAL A 10 2.115 -3.293 -0.496 1.00 24.31 H new ATOM 0 HA VAL A 10 0.247 -4.539 -2.412 1.00 71.45 H new ATOM 0 HB VAL A 10 -1.217 -2.693 -2.238 1.00 3.34 H new ATOM 0 HG11 VAL A 10 -1.744 -2.497 0.158 1.00 54.04 H new ATOM 0 HG12 VAL A 10 -1.377 -4.176 -0.303 1.00 54.04 H new ATOM 0 HG13 VAL A 10 -0.161 -3.204 0.560 1.00 54.04 H new ATOM 0 HG21 VAL A 10 -0.677 -0.614 -1.036 1.00 10.33 H new ATOM 0 HG22 VAL A 10 0.949 -1.245 -0.683 1.00 10.33 H new ATOM 0 HG23 VAL A 10 0.465 -0.924 -2.365 1.00 10.33 H new ATOM 140 N VAL A 11 0.917 -2.895 -4.309 1.00 43.14 N ATOM 141 CA VAL A 11 1.565 -2.254 -5.447 1.00 51.44 C ATOM 142 C VAL A 11 0.675 -1.174 -6.052 1.00 31.01 C ATOM 143 O VAL A 11 -0.520 -1.386 -6.259 1.00 52.30 O ATOM 144 CB VAL A 11 1.923 -3.279 -6.539 1.00 43.41 C ATOM 145 CG1 VAL A 11 0.681 -4.025 -7.000 1.00 72.42 C ATOM 146 CG2 VAL A 11 2.607 -2.592 -7.712 1.00 40.43 C ATOM 0 H VAL A 11 0.003 -3.298 -4.516 1.00 43.14 H new ATOM 0 HA VAL A 11 2.481 -1.797 -5.072 1.00 51.44 H new ATOM 0 HB VAL A 11 2.618 -4.005 -6.116 1.00 43.41 H new ATOM 0 HG11 VAL A 11 0.954 -4.745 -7.772 1.00 72.42 H new ATOM 0 HG12 VAL A 11 0.237 -4.551 -6.154 1.00 72.42 H new ATOM 0 HG13 VAL A 11 -0.040 -3.315 -7.405 1.00 72.42 H new ATOM 0 HG21 VAL A 11 2.853 -3.332 -8.474 1.00 40.43 H new ATOM 0 HG22 VAL A 11 1.938 -1.843 -8.136 1.00 40.43 H new ATOM 0 HG23 VAL A 11 3.521 -2.108 -7.368 1.00 40.43 H new ATOM 156 N ALA A 12 1.264 -0.017 -6.332 1.00 45.53 N ATOM 157 CA ALA A 12 0.524 1.095 -6.915 1.00 44.24 C ATOM 158 C ALA A 12 0.420 0.952 -8.430 1.00 52.43 C ATOM 159 O ALA A 12 1.433 0.889 -9.129 1.00 22.52 O ATOM 160 CB ALA A 12 1.186 2.416 -6.552 1.00 70.35 C ATOM 0 H ALA A 12 2.252 0.175 -6.165 1.00 45.53 H new ATOM 0 HA ALA A 12 -0.486 1.082 -6.505 1.00 44.24 H new ATOM 0 HB1 ALA A 12 0.623 3.238 -6.994 1.00 70.35 H new ATOM 0 HB2 ALA A 12 1.203 2.529 -5.468 1.00 70.35 H new ATOM 0 HB3 ALA A 12 2.207 2.428 -6.934 1.00 70.35 H new ATOM 166 N LYS A 13 -0.808 0.901 -8.932 1.00 24.43 N ATOM 167 CA LYS A 13 -1.045 0.765 -10.364 1.00 41.33 C ATOM 168 C LYS A 13 -0.969 2.121 -11.059 1.00 62.11 C ATOM 169 O LYS A 13 -0.876 2.198 -12.285 1.00 12.43 O ATOM 170 CB LYS A 13 -2.412 0.126 -10.618 1.00 21.22 C ATOM 171 CG LYS A 13 -3.559 0.850 -9.934 1.00 31.22 C ATOM 172 CD LYS A 13 -4.888 0.160 -10.192 1.00 3.31 C ATOM 173 CE LYS A 13 -5.068 -0.169 -11.666 1.00 10.31 C ATOM 174 NZ LYS A 13 -6.412 -0.746 -11.945 1.00 75.11 N ATOM 0 H LYS A 13 -1.656 0.952 -8.368 1.00 24.43 H new ATOM 0 HA LYS A 13 -0.268 0.121 -10.776 1.00 41.33 H new ATOM 0 HB2 LYS A 13 -2.598 0.101 -11.692 1.00 21.22 H new ATOM 0 HB3 LYS A 13 -2.390 -0.908 -10.274 1.00 21.22 H new ATOM 0 HG2 LYS A 13 -3.374 0.895 -8.861 1.00 31.22 H new ATOM 0 HG3 LYS A 13 -3.606 1.878 -10.292 1.00 31.22 H new ATOM 0 HD2 LYS A 13 -4.944 -0.756 -9.604 1.00 3.31 H new ATOM 0 HD3 LYS A 13 -5.703 0.802 -9.859 1.00 3.31 H new ATOM 0 HE2 LYS A 13 -4.931 0.735 -12.259 1.00 10.31 H new ATOM 0 HE3 LYS A 13 -4.298 -0.875 -11.977 1.00 10.31 H new ATOM 0 HZ1 LYS A 13 -6.495 -0.957 -12.960 1.00 75.11 H new ATOM 0 HZ2 LYS A 13 -6.534 -1.622 -11.398 1.00 75.11 H new ATOM 0 HZ3 LYS A 13 -7.147 -0.063 -11.672 1.00 75.11 H new ATOM 188 N PHE A 14 -1.010 3.189 -10.269 1.00 11.12 N ATOM 189 CA PHE A 14 -0.946 4.542 -10.808 1.00 54.51 C ATOM 190 C PHE A 14 -0.166 5.464 -9.874 1.00 22.15 C ATOM 191 O PHE A 14 0.408 5.017 -8.880 1.00 24.22 O ATOM 192 CB PHE A 14 -2.356 5.094 -11.028 1.00 54.32 C ATOM 193 CG PHE A 14 -3.180 4.271 -11.976 1.00 52.04 C ATOM 194 CD1 PHE A 14 -2.698 3.951 -13.235 1.00 73.44 C ATOM 195 CD2 PHE A 14 -4.436 3.819 -11.608 1.00 23.13 C ATOM 196 CE1 PHE A 14 -3.455 3.196 -14.110 1.00 25.05 C ATOM 197 CE2 PHE A 14 -5.199 3.062 -12.479 1.00 50.30 C ATOM 198 CZ PHE A 14 -4.706 2.749 -13.731 1.00 72.34 C ATOM 0 H PHE A 14 -1.087 3.143 -9.253 1.00 11.12 H new ATOM 0 HA PHE A 14 -0.427 4.500 -11.765 1.00 54.51 H new ATOM 0 HB2 PHE A 14 -2.869 5.151 -10.068 1.00 54.32 H new ATOM 0 HB3 PHE A 14 -2.284 6.112 -11.411 1.00 54.32 H new ATOM 0 HD1 PHE A 14 -1.720 4.296 -13.536 1.00 73.44 H new ATOM 0 HD2 PHE A 14 -4.825 4.060 -10.630 1.00 23.13 H new ATOM 0 HE1 PHE A 14 -3.069 2.955 -15.090 1.00 25.05 H new ATOM 0 HE2 PHE A 14 -6.178 2.717 -12.181 1.00 50.30 H new ATOM 0 HZ PHE A 14 -5.298 2.156 -14.412 1.00 72.34 H new ATOM 208 N ASP A 15 -0.149 6.750 -10.201 1.00 71.34 N ATOM 209 CA ASP A 15 0.559 7.736 -9.391 1.00 63.54 C ATOM 210 C ASP A 15 -0.423 8.593 -8.597 1.00 4.53 C ATOM 211 O ASP A 15 -1.454 9.018 -9.118 1.00 33.34 O ATOM 212 CB ASP A 15 1.429 8.626 -10.280 1.00 72.05 C ATOM 213 CG ASP A 15 0.682 9.846 -10.786 1.00 11.53 C ATOM 214 OD1 ASP A 15 -0.011 9.732 -11.817 1.00 3.20 O ATOM 215 OD2 ASP A 15 0.793 10.913 -10.148 1.00 74.51 O ATOM 0 H ASP A 15 -0.617 7.136 -11.021 1.00 71.34 H new ATOM 0 HA ASP A 15 1.198 7.202 -8.688 1.00 63.54 H new ATOM 0 HB2 ASP A 15 2.307 8.948 -9.719 1.00 72.05 H new ATOM 0 HB3 ASP A 15 1.789 8.045 -11.130 1.00 72.05 H new ATOM 221 N TYR A 16 -0.094 8.841 -7.334 1.00 64.53 N ATOM 222 CA TYR A 16 -0.948 9.644 -6.467 1.00 11.21 C ATOM 223 C TYR A 16 -0.112 10.535 -5.553 1.00 40.43 C ATOM 224 O TYR A 16 1.002 10.179 -5.168 1.00 4.23 O ATOM 225 CB TYR A 16 -1.852 8.739 -5.627 1.00 40.23 C ATOM 226 CG TYR A 16 -2.313 9.375 -4.335 1.00 40.24 C ATOM 227 CD1 TYR A 16 -3.440 10.188 -4.302 1.00 45.32 C ATOM 228 CD2 TYR A 16 -1.623 9.165 -3.148 1.00 53.32 C ATOM 229 CE1 TYR A 16 -3.865 10.772 -3.125 1.00 74.33 C ATOM 230 CE2 TYR A 16 -2.042 9.744 -1.966 1.00 41.20 C ATOM 231 CZ TYR A 16 -3.163 10.547 -1.960 1.00 14.31 C ATOM 232 OH TYR A 16 -3.582 11.126 -0.784 1.00 61.32 O ATOM 0 H TYR A 16 0.757 8.498 -6.888 1.00 64.53 H new ATOM 0 HA TYR A 16 -1.567 10.281 -7.098 1.00 11.21 H new ATOM 0 HB2 TYR A 16 -2.725 8.463 -6.218 1.00 40.23 H new ATOM 0 HB3 TYR A 16 -1.317 7.817 -5.398 1.00 40.23 H new ATOM 0 HD1 TYR A 16 -3.993 10.366 -5.213 1.00 45.32 H new ATOM 0 HD2 TYR A 16 -0.744 8.538 -3.149 1.00 53.32 H new ATOM 0 HE1 TYR A 16 -4.743 11.402 -3.117 1.00 74.33 H new ATOM 0 HE2 TYR A 16 -1.495 9.569 -1.052 1.00 41.20 H new ATOM 0 HH TYR A 16 -3.200 10.638 -0.025 1.00 61.32 H new ATOM 242 N VAL A 17 -0.658 11.697 -5.210 1.00 52.01 N ATOM 243 CA VAL A 17 0.035 12.640 -4.341 1.00 52.44 C ATOM 244 C VAL A 17 -0.668 12.765 -2.993 1.00 5.12 C ATOM 245 O VAL A 17 -1.781 13.280 -2.908 1.00 31.32 O ATOM 246 CB VAL A 17 0.130 14.035 -4.988 1.00 63.33 C ATOM 247 CG1 VAL A 17 0.522 15.078 -3.954 1.00 52.03 C ATOM 248 CG2 VAL A 17 1.119 14.019 -6.144 1.00 74.33 C ATOM 0 H VAL A 17 -1.578 12.008 -5.521 1.00 52.01 H new ATOM 0 HA VAL A 17 1.041 12.248 -4.189 1.00 52.44 H new ATOM 0 HB VAL A 17 -0.851 14.301 -5.382 1.00 63.33 H new ATOM 0 HG11 VAL A 17 0.584 16.057 -4.430 1.00 52.03 H new ATOM 0 HG12 VAL A 17 -0.228 15.106 -3.163 1.00 52.03 H new ATOM 0 HG13 VAL A 17 1.491 14.820 -3.527 1.00 52.03 H new ATOM 0 HG21 VAL A 17 1.174 15.012 -6.590 1.00 74.33 H new ATOM 0 HG22 VAL A 17 2.104 13.731 -5.776 1.00 74.33 H new ATOM 0 HG23 VAL A 17 0.789 13.302 -6.896 1.00 74.33 H new ATOM 258 N ALA A 18 -0.008 12.288 -1.943 1.00 13.13 N ATOM 259 CA ALA A 18 -0.568 12.348 -0.598 1.00 74.23 C ATOM 260 C ALA A 18 -1.047 13.756 -0.265 1.00 75.23 C ATOM 261 O ALA A 18 -0.310 14.550 0.319 1.00 14.41 O ATOM 262 CB ALA A 18 0.459 11.882 0.423 1.00 51.15 C ATOM 0 H ALA A 18 0.914 11.856 -1.997 1.00 13.13 H new ATOM 0 HA ALA A 18 -1.430 11.681 -0.560 1.00 74.23 H new ATOM 0 HB1 ALA A 18 0.027 11.932 1.423 1.00 51.15 H new ATOM 0 HB2 ALA A 18 0.749 10.854 0.204 1.00 51.15 H new ATOM 0 HB3 ALA A 18 1.338 12.525 0.375 1.00 51.15 H new ATOM 268 N GLN A 19 -2.285 14.060 -0.641 1.00 41.13 N ATOM 269 CA GLN A 19 -2.861 15.375 -0.383 1.00 13.41 C ATOM 270 C GLN A 19 -2.537 15.843 1.032 1.00 41.44 C ATOM 271 O GLN A 19 -1.841 16.841 1.221 1.00 31.33 O ATOM 272 CB GLN A 19 -4.376 15.341 -0.586 1.00 23.23 C ATOM 273 CG GLN A 19 -4.823 15.900 -1.927 1.00 52.35 C ATOM 274 CD GLN A 19 -4.488 17.370 -2.087 1.00 32.22 C ATOM 275 OE1 GLN A 19 -3.319 17.653 -2.649 1.00 21.12 O flip ATOM 276 NE2 GLN A 19 -5.271 18.242 -1.708 1.00 72.52 N flip ATOM 0 H GLN A 19 -2.908 13.414 -1.125 1.00 41.13 H new ATOM 0 HA GLN A 19 -2.423 16.080 -1.089 1.00 13.41 H new ATOM 0 HB2 GLN A 19 -4.723 14.312 -0.497 1.00 23.23 H new ATOM 0 HB3 GLN A 19 -4.854 15.909 0.212 1.00 23.23 H new ATOM 0 HG2 GLN A 19 -4.349 15.334 -2.729 1.00 52.35 H new ATOM 0 HG3 GLN A 19 -5.899 15.763 -2.033 1.00 52.35 H new ATOM 0 HE21 GLN A 19 -6.159 17.979 -1.281 1.00 72.52 H new ATOM 0 HE22 GLN A 19 -5.031 19.227 -1.821 1.00 72.52 H new ATOM 285 N GLN A 20 -3.044 15.115 2.022 1.00 63.21 N ATOM 286 CA GLN A 20 -2.808 15.458 3.419 1.00 32.24 C ATOM 287 C GLN A 20 -1.408 15.038 3.854 1.00 33.43 C ATOM 288 O GLN A 20 -0.893 14.011 3.413 1.00 60.33 O ATOM 289 CB GLN A 20 -3.854 14.789 4.313 1.00 10.11 C ATOM 290 CG GLN A 20 -4.837 15.767 4.937 1.00 10.52 C ATOM 291 CD GLN A 20 -5.828 15.088 5.863 1.00 55.44 C ATOM 292 OE1 GLN A 20 -6.484 14.118 5.485 1.00 11.44 O ATOM 293 NE2 GLN A 20 -5.940 15.597 7.084 1.00 51.31 N ATOM 0 H GLN A 20 -3.620 14.285 1.882 1.00 63.21 H new ATOM 0 HA GLN A 20 -2.891 16.540 3.520 1.00 32.24 H new ATOM 0 HB2 GLN A 20 -4.407 14.056 3.725 1.00 10.11 H new ATOM 0 HB3 GLN A 20 -3.345 14.242 5.107 1.00 10.11 H new ATOM 0 HG2 GLN A 20 -4.286 16.525 5.494 1.00 10.52 H new ATOM 0 HG3 GLN A 20 -5.380 16.285 4.146 1.00 10.52 H new ATOM 0 HE21 GLN A 20 -5.376 16.403 7.354 1.00 51.31 H new ATOM 0 HE22 GLN A 20 -6.590 15.182 7.752 1.00 51.31 H new ATOM 302 N GLU A 21 -0.798 15.841 4.721 1.00 20.12 N ATOM 303 CA GLU A 21 0.544 15.553 5.213 1.00 3.23 C ATOM 304 C GLU A 21 0.577 14.219 5.956 1.00 71.12 C ATOM 305 O GLU A 21 1.646 13.693 6.260 1.00 42.34 O ATOM 306 CB GLU A 21 1.025 16.674 6.136 1.00 40.24 C ATOM 307 CG GLU A 21 0.300 16.718 7.471 1.00 1.13 C ATOM 308 CD GLU A 21 1.133 17.354 8.566 1.00 2.41 C ATOM 309 OE1 GLU A 21 2.322 16.993 8.692 1.00 1.50 O ATOM 310 OE2 GLU A 21 0.597 18.212 9.297 1.00 11.41 O ATOM 0 H GLU A 21 -1.211 16.695 5.096 1.00 20.12 H new ATOM 0 HA GLU A 21 1.211 15.488 4.354 1.00 3.23 H new ATOM 0 HB2 GLU A 21 2.093 16.551 6.316 1.00 40.24 H new ATOM 0 HB3 GLU A 21 0.895 17.631 5.630 1.00 40.24 H new ATOM 0 HG2 GLU A 21 -0.630 17.275 7.357 1.00 1.13 H new ATOM 0 HG3 GLU A 21 0.030 15.704 7.767 1.00 1.13 H new ATOM 318 N GLN A 22 -0.604 13.681 6.244 1.00 1.33 N ATOM 319 CA GLN A 22 -0.710 12.410 6.952 1.00 30.30 C ATOM 320 C GLN A 22 -0.704 11.241 5.974 1.00 5.42 C ATOM 321 O GLN A 22 -0.380 10.113 6.344 1.00 1.22 O ATOM 322 CB GLN A 22 -1.986 12.379 7.795 1.00 22.23 C ATOM 323 CG GLN A 22 -2.095 11.151 8.687 1.00 61.45 C ATOM 324 CD GLN A 22 -2.735 11.458 10.026 1.00 31.11 C ATOM 325 OE1 GLN A 22 -2.900 12.621 10.396 1.00 33.44 O ATOM 326 NE2 GLN A 22 -3.098 10.415 10.762 1.00 21.04 N ATOM 0 H GLN A 22 -1.499 14.104 5.999 1.00 1.33 H new ATOM 0 HA GLN A 22 0.154 12.314 7.609 1.00 30.30 H new ATOM 0 HB2 GLN A 22 -2.023 13.274 8.416 1.00 22.23 H new ATOM 0 HB3 GLN A 22 -2.851 12.415 7.132 1.00 22.23 H new ATOM 0 HG2 GLN A 22 -2.680 10.386 8.176 1.00 61.45 H new ATOM 0 HG3 GLN A 22 -1.100 10.736 8.850 1.00 61.45 H new ATOM 0 HE21 GLN A 22 -2.942 9.468 10.416 1.00 21.04 H new ATOM 0 HE22 GLN A 22 -3.533 10.560 11.673 1.00 21.04 H new ATOM 335 N GLU A 23 -1.064 11.518 4.725 1.00 4.44 N ATOM 336 CA GLU A 23 -1.100 10.486 3.694 1.00 1.42 C ATOM 337 C GLU A 23 0.305 10.172 3.189 1.00 11.33 C ATOM 338 O GLU A 23 1.257 10.900 3.473 1.00 71.33 O ATOM 339 CB GLU A 23 -1.985 10.929 2.528 1.00 72.33 C ATOM 340 CG GLU A 23 -3.431 11.185 2.924 1.00 50.43 C ATOM 341 CD GLU A 23 -4.129 12.151 1.987 1.00 53.02 C ATOM 342 OE1 GLU A 23 -3.456 12.696 1.087 1.00 43.32 O ATOM 343 OE2 GLU A 23 -5.347 12.365 2.155 1.00 71.21 O ATOM 0 H GLU A 23 -1.335 12.447 4.402 1.00 4.44 H new ATOM 0 HA GLU A 23 -1.519 9.582 4.136 1.00 1.42 H new ATOM 0 HB2 GLU A 23 -1.570 11.838 2.093 1.00 72.33 H new ATOM 0 HB3 GLU A 23 -1.960 10.164 1.752 1.00 72.33 H new ATOM 0 HG2 GLU A 23 -3.974 10.240 2.936 1.00 50.43 H new ATOM 0 HG3 GLU A 23 -3.461 11.583 3.938 1.00 50.43 H new ATOM 351 N LEU A 24 0.428 9.081 2.441 1.00 62.12 N ATOM 352 CA LEU A 24 1.718 8.669 1.895 1.00 33.44 C ATOM 353 C LEU A 24 1.706 8.723 0.371 1.00 2.53 C ATOM 354 O LEU A 24 0.839 8.134 -0.275 1.00 32.03 O ATOM 355 CB LEU A 24 2.062 7.255 2.365 1.00 1.34 C ATOM 356 CG LEU A 24 3.552 6.942 2.515 1.00 72.21 C ATOM 357 CD1 LEU A 24 4.162 7.774 3.633 1.00 24.12 C ATOM 358 CD2 LEU A 24 3.762 5.458 2.777 1.00 24.12 C ATOM 0 H LEU A 24 -0.349 8.466 2.198 1.00 62.12 H new ATOM 0 HA LEU A 24 2.478 9.361 2.258 1.00 33.44 H new ATOM 0 HB2 LEU A 24 1.577 7.085 3.326 1.00 1.34 H new ATOM 0 HB3 LEU A 24 1.631 6.544 1.660 1.00 1.34 H new ATOM 0 HG LEU A 24 4.053 7.200 1.582 1.00 72.21 H new ATOM 0 HD11 LEU A 24 5.222 7.538 3.725 1.00 24.12 H new ATOM 0 HD12 LEU A 24 4.045 8.833 3.404 1.00 24.12 H new ATOM 0 HD13 LEU A 24 3.657 7.548 4.572 1.00 24.12 H new ATOM 0 HD21 LEU A 24 4.828 5.254 2.881 1.00 24.12 H new ATOM 0 HD22 LEU A 24 3.247 5.174 3.695 1.00 24.12 H new ATOM 0 HD23 LEU A 24 3.362 4.881 1.943 1.00 24.12 H new ATOM 370 N ASP A 25 2.676 9.429 -0.198 1.00 11.12 N ATOM 371 CA ASP A 25 2.780 9.557 -1.646 1.00 43.33 C ATOM 372 C ASP A 25 3.155 8.222 -2.284 1.00 64.43 C ATOM 373 O ASP A 25 3.989 7.485 -1.758 1.00 33.13 O ATOM 374 CB ASP A 25 3.817 10.620 -2.014 1.00 32.05 C ATOM 375 CG ASP A 25 5.214 10.045 -2.147 1.00 60.31 C ATOM 376 OD1 ASP A 25 5.610 9.709 -3.283 1.00 70.02 O ATOM 377 OD2 ASP A 25 5.910 9.932 -1.117 1.00 74.54 O ATOM 0 H ASP A 25 3.402 9.922 0.322 1.00 11.12 H new ATOM 0 HA ASP A 25 1.806 9.863 -2.029 1.00 43.33 H new ATOM 0 HB2 ASP A 25 3.531 11.093 -2.954 1.00 32.05 H new ATOM 0 HB3 ASP A 25 3.819 11.400 -1.253 1.00 32.05 H new ATOM 383 N ILE A 26 2.533 7.919 -3.419 1.00 75.01 N ATOM 384 CA ILE A 26 2.802 6.674 -4.127 1.00 31.32 C ATOM 385 C ILE A 26 3.372 6.944 -5.515 1.00 5.02 C ATOM 386 O ILE A 26 3.520 8.095 -5.926 1.00 72.21 O ATOM 387 CB ILE A 26 1.529 5.819 -4.264 1.00 20.35 C ATOM 388 CG1 ILE A 26 0.781 6.180 -5.550 1.00 10.00 C ATOM 389 CG2 ILE A 26 0.630 6.008 -3.051 1.00 52.24 C ATOM 390 CD1 ILE A 26 -0.530 5.444 -5.713 1.00 75.33 C ATOM 0 H ILE A 26 1.840 8.518 -3.867 1.00 75.01 H new ATOM 0 HA ILE A 26 3.536 6.126 -3.536 1.00 31.32 H new ATOM 0 HB ILE A 26 1.819 4.770 -4.317 1.00 20.35 H new ATOM 0 HG12 ILE A 26 0.590 7.253 -5.560 1.00 10.00 H new ATOM 0 HG13 ILE A 26 1.420 5.962 -6.406 1.00 10.00 H new ATOM 0 HG21 ILE A 26 -0.266 5.397 -3.163 1.00 52.24 H new ATOM 0 HG22 ILE A 26 1.165 5.706 -2.151 1.00 52.24 H new ATOM 0 HG23 ILE A 26 0.346 7.057 -2.969 1.00 52.24 H new ATOM 0 HD11 ILE A 26 -1.005 5.749 -6.645 1.00 75.33 H new ATOM 0 HD12 ILE A 26 -0.344 4.370 -5.735 1.00 75.33 H new ATOM 0 HD13 ILE A 26 -1.187 5.682 -4.876 1.00 75.33 H new ATOM 402 N LYS A 27 3.689 5.873 -6.237 1.00 53.52 N ATOM 403 CA LYS A 27 4.240 5.992 -7.581 1.00 73.32 C ATOM 404 C LYS A 27 3.890 4.770 -8.422 1.00 65.41 C ATOM 405 O LYS A 27 3.902 3.641 -7.932 1.00 5.53 O ATOM 406 CB LYS A 27 5.760 6.163 -7.519 1.00 2.33 C ATOM 407 CG LYS A 27 6.439 6.060 -8.873 1.00 1.22 C ATOM 408 CD LYS A 27 6.074 7.228 -9.772 1.00 72.54 C ATOM 409 CE LYS A 27 6.509 8.555 -9.167 1.00 2.12 C ATOM 410 NZ LYS A 27 6.616 9.625 -10.196 1.00 54.03 N ATOM 0 H LYS A 27 3.573 4.913 -5.913 1.00 53.52 H new ATOM 0 HA LYS A 27 3.801 6.872 -8.050 1.00 73.32 H new ATOM 0 HB2 LYS A 27 5.990 7.133 -7.079 1.00 2.33 H new ATOM 0 HB3 LYS A 27 6.176 5.405 -6.855 1.00 2.33 H new ATOM 0 HG2 LYS A 27 7.520 6.029 -8.737 1.00 1.22 H new ATOM 0 HG3 LYS A 27 6.151 5.126 -9.355 1.00 1.22 H new ATOM 0 HD2 LYS A 27 6.545 7.099 -10.746 1.00 72.54 H new ATOM 0 HD3 LYS A 27 4.997 7.238 -9.938 1.00 72.54 H new ATOM 0 HE2 LYS A 27 5.794 8.857 -8.402 1.00 2.12 H new ATOM 0 HE3 LYS A 27 7.472 8.430 -8.672 1.00 2.12 H new ATOM 0 HZ1 LYS A 27 6.915 10.513 -9.744 1.00 54.03 H new ATOM 0 HZ2 LYS A 27 7.317 9.349 -10.913 1.00 54.03 H new ATOM 0 HZ3 LYS A 27 5.691 9.762 -10.651 1.00 54.03 H new ATOM 424 N LYS A 28 3.577 5.001 -9.693 1.00 71.13 N ATOM 425 CA LYS A 28 3.225 3.920 -10.605 1.00 3.23 C ATOM 426 C LYS A 28 4.277 2.815 -10.570 1.00 60.40 C ATOM 427 O LYS A 28 5.466 3.071 -10.754 1.00 64.51 O ATOM 428 CB LYS A 28 3.079 4.454 -12.032 1.00 10.41 C ATOM 429 CG LYS A 28 3.068 3.365 -13.091 1.00 74.41 C ATOM 430 CD LYS A 28 2.302 3.801 -14.329 1.00 43.50 C ATOM 431 CE LYS A 28 3.160 3.690 -15.582 1.00 13.14 C ATOM 432 NZ LYS A 28 2.483 4.277 -16.771 1.00 34.21 N ATOM 0 H LYS A 28 3.560 5.930 -10.115 1.00 71.13 H new ATOM 0 HA LYS A 28 2.272 3.502 -10.281 1.00 3.23 H new ATOM 0 HB2 LYS A 28 2.155 5.028 -12.103 1.00 10.41 H new ATOM 0 HB3 LYS A 28 3.899 5.142 -12.239 1.00 10.41 H new ATOM 0 HG2 LYS A 28 4.092 3.112 -13.366 1.00 74.41 H new ATOM 0 HG3 LYS A 28 2.616 2.462 -12.681 1.00 74.41 H new ATOM 0 HD2 LYS A 28 1.410 3.185 -14.442 1.00 43.50 H new ATOM 0 HD3 LYS A 28 1.966 4.831 -14.207 1.00 43.50 H new ATOM 0 HE2 LYS A 28 4.110 4.198 -15.418 1.00 13.14 H new ATOM 0 HE3 LYS A 28 3.388 2.642 -15.774 1.00 13.14 H new ATOM 0 HZ1 LYS A 28 3.099 4.182 -17.603 1.00 34.21 H new ATOM 0 HZ2 LYS A 28 1.588 3.776 -16.943 1.00 34.21 H new ATOM 0 HZ3 LYS A 28 2.288 5.284 -16.598 1.00 34.21 H new ATOM 446 N ASN A 29 3.829 1.586 -10.334 1.00 11.41 N ATOM 447 CA ASN A 29 4.733 0.442 -10.276 1.00 34.35 C ATOM 448 C ASN A 29 5.610 0.505 -9.030 1.00 41.34 C ATOM 449 O ASN A 29 6.761 0.068 -9.047 1.00 23.51 O ATOM 450 CB ASN A 29 5.609 0.394 -11.529 1.00 30.43 C ATOM 451 CG ASN A 29 5.473 -0.917 -12.280 1.00 13.03 C ATOM 452 OD1 ASN A 29 6.151 -1.897 -11.969 1.00 52.44 O ATOM 453 ND2 ASN A 29 4.592 -0.941 -13.274 1.00 51.52 N ATOM 0 H ASN A 29 2.847 1.357 -10.180 1.00 11.41 H new ATOM 0 HA ASN A 29 4.130 -0.465 -10.228 1.00 34.35 H new ATOM 0 HB2 ASN A 29 5.339 1.218 -12.190 1.00 30.43 H new ATOM 0 HB3 ASN A 29 6.651 0.541 -11.246 1.00 30.43 H new ATOM 0 HD21 ASN A 29 4.456 -1.795 -13.814 1.00 51.52 H new ATOM 0 HD22 ASN A 29 4.052 -0.105 -13.497 1.00 51.52 H new ATOM 460 N GLU A 30 5.059 1.051 -7.951 1.00 73.21 N ATOM 461 CA GLU A 30 5.793 1.171 -6.697 1.00 34.24 C ATOM 462 C GLU A 30 5.167 0.296 -5.614 1.00 44.44 C ATOM 463 O GLU A 30 4.060 0.565 -5.147 1.00 25.34 O ATOM 464 CB GLU A 30 5.823 2.629 -6.235 1.00 75.21 C ATOM 465 CG GLU A 30 6.841 2.900 -5.140 1.00 75.03 C ATOM 466 CD GLU A 30 8.182 3.350 -5.689 1.00 11.14 C ATOM 467 OE1 GLU A 30 9.207 2.735 -5.326 1.00 74.25 O ATOM 468 OE2 GLU A 30 8.206 4.315 -6.482 1.00 13.14 O ATOM 0 H GLU A 30 4.107 1.417 -7.920 1.00 73.21 H new ATOM 0 HA GLU A 30 6.814 0.831 -6.870 1.00 34.24 H new ATOM 0 HB2 GLU A 30 6.043 3.268 -7.090 1.00 75.21 H new ATOM 0 HB3 GLU A 30 4.832 2.908 -5.876 1.00 75.21 H new ATOM 0 HG2 GLU A 30 6.452 3.666 -4.469 1.00 75.03 H new ATOM 0 HG3 GLU A 30 6.980 1.996 -4.547 1.00 75.03 H new ATOM 476 N ARG A 31 5.884 -0.751 -5.220 1.00 70.10 N ATOM 477 CA ARG A 31 5.399 -1.667 -4.195 1.00 20.22 C ATOM 478 C ARG A 31 5.614 -1.085 -2.800 1.00 45.01 C ATOM 479 O ARG A 31 6.750 -0.862 -2.379 1.00 74.22 O ATOM 480 CB ARG A 31 6.108 -3.018 -4.310 1.00 65.45 C ATOM 481 CG ARG A 31 5.531 -3.917 -5.392 1.00 31.23 C ATOM 482 CD ARG A 31 5.809 -3.366 -6.782 1.00 24.33 C ATOM 483 NE ARG A 31 6.685 -4.244 -7.553 1.00 41.50 N ATOM 484 CZ ARG A 31 6.263 -5.334 -8.185 1.00 53.22 C ATOM 485 NH1 ARG A 31 4.984 -5.677 -8.138 1.00 63.21 N ATOM 486 NH2 ARG A 31 7.122 -6.082 -8.866 1.00 72.54 N ATOM 0 H ARG A 31 6.803 -0.986 -5.595 1.00 70.10 H new ATOM 0 HA ARG A 31 4.330 -1.812 -4.350 1.00 20.22 H new ATOM 0 HB2 ARG A 31 7.165 -2.848 -4.516 1.00 65.45 H new ATOM 0 HB3 ARG A 31 6.049 -3.533 -3.351 1.00 65.45 H new ATOM 0 HG2 ARG A 31 5.959 -4.916 -5.303 1.00 31.23 H new ATOM 0 HG3 ARG A 31 4.455 -4.017 -5.248 1.00 31.23 H new ATOM 0 HD2 ARG A 31 4.867 -3.234 -7.315 1.00 24.33 H new ATOM 0 HD3 ARG A 31 6.267 -2.381 -6.697 1.00 24.33 H new ATOM 0 HE ARG A 31 7.676 -4.007 -7.609 1.00 41.50 H new ATOM 0 HH11 ARG A 31 4.321 -5.104 -7.616 1.00 63.21 H new ATOM 0 HH12 ARG A 31 4.662 -6.514 -8.624 1.00 63.21 H new ATOM 0 HH21 ARG A 31 8.107 -5.820 -8.905 1.00 72.54 H new ATOM 0 HH22 ARG A 31 6.797 -6.919 -9.351 1.00 72.54 H new ATOM 500 N LEU A 32 4.519 -0.843 -2.091 1.00 71.30 N ATOM 501 CA LEU A 32 4.587 -0.287 -0.743 1.00 62.15 C ATOM 502 C LEU A 32 4.386 -1.376 0.306 1.00 53.45 C ATOM 503 O LEU A 32 3.926 -2.474 -0.006 1.00 22.03 O ATOM 504 CB LEU A 32 3.531 0.806 -0.568 1.00 52.43 C ATOM 505 CG LEU A 32 3.826 2.140 -1.258 1.00 34.53 C ATOM 506 CD1 LEU A 32 5.009 2.831 -0.599 1.00 41.23 C ATOM 507 CD2 LEU A 32 4.088 1.926 -2.741 1.00 53.14 C ATOM 0 H LEU A 32 3.572 -1.023 -2.426 1.00 71.30 H new ATOM 0 HA LEU A 32 5.577 0.147 -0.605 1.00 62.15 H new ATOM 0 HB2 LEU A 32 2.580 0.428 -0.943 1.00 52.43 H new ATOM 0 HB3 LEU A 32 3.402 0.992 0.498 1.00 52.43 H new ATOM 0 HG LEU A 32 2.952 2.783 -1.153 1.00 34.53 H new ATOM 0 HD11 LEU A 32 5.204 3.778 -1.103 1.00 41.23 H new ATOM 0 HD12 LEU A 32 4.782 3.018 0.451 1.00 41.23 H new ATOM 0 HD13 LEU A 32 5.890 2.193 -0.672 1.00 41.23 H new ATOM 0 HD21 LEU A 32 4.296 2.885 -3.216 1.00 53.14 H new ATOM 0 HD22 LEU A 32 4.945 1.265 -2.867 1.00 53.14 H new ATOM 0 HD23 LEU A 32 3.211 1.475 -3.204 1.00 53.14 H new ATOM 519 N TRP A 33 4.733 -1.063 1.549 1.00 72.00 N ATOM 520 CA TRP A 33 4.588 -2.014 2.645 1.00 2.31 C ATOM 521 C TRP A 33 3.337 -1.716 3.464 1.00 41.42 C ATOM 522 O TRP A 33 3.286 -0.729 4.200 1.00 20.01 O ATOM 523 CB TRP A 33 5.824 -1.976 3.546 1.00 63.01 C ATOM 524 CG TRP A 33 7.095 -2.309 2.824 1.00 14.52 C ATOM 525 CD1 TRP A 33 7.661 -3.544 2.689 1.00 45.31 C ATOM 526 CD2 TRP A 33 7.958 -1.392 2.144 1.00 60.23 C ATOM 527 NE1 TRP A 33 8.825 -3.450 1.964 1.00 61.11 N ATOM 528 CE2 TRP A 33 9.029 -2.141 1.617 1.00 60.54 C ATOM 529 CE3 TRP A 33 7.930 -0.012 1.924 1.00 14.41 C ATOM 530 CZ2 TRP A 33 10.060 -1.554 0.887 1.00 23.45 C ATOM 531 CZ3 TRP A 33 8.955 0.569 1.201 1.00 73.31 C ATOM 532 CH2 TRP A 33 10.007 -0.202 0.689 1.00 44.15 C ATOM 0 H TRP A 33 5.117 -0.159 1.823 1.00 72.00 H new ATOM 0 HA TRP A 33 4.489 -3.011 2.217 1.00 2.31 H new ATOM 0 HB2 TRP A 33 5.914 -0.983 3.986 1.00 63.01 H new ATOM 0 HB3 TRP A 33 5.687 -2.678 4.369 1.00 63.01 H new ATOM 0 HD1 TRP A 33 7.254 -4.460 3.092 1.00 45.31 H new ATOM 0 HE1 TRP A 33 9.438 -4.229 1.723 1.00 61.11 H new ATOM 0 HE3 TRP A 33 7.122 0.590 2.312 1.00 14.41 H new ATOM 0 HZ2 TRP A 33 10.872 -2.146 0.491 1.00 23.45 H new ATOM 0 HZ3 TRP A 33 8.945 1.635 1.028 1.00 73.31 H new ATOM 0 HH2 TRP A 33 10.792 0.281 0.126 1.00 44.15 H new ATOM 543 N LEU A 34 2.331 -2.572 3.331 1.00 54.00 N ATOM 544 CA LEU A 34 1.079 -2.399 4.061 1.00 23.52 C ATOM 545 C LEU A 34 1.261 -2.722 5.540 1.00 72.12 C ATOM 546 O LEU A 34 1.802 -3.770 5.896 1.00 11.10 O ATOM 547 CB LEU A 34 -0.009 -3.293 3.462 1.00 30.22 C ATOM 548 CG LEU A 34 -1.347 -2.614 3.165 1.00 20.21 C ATOM 549 CD1 LEU A 34 -2.344 -3.619 2.609 1.00 42.12 C ATOM 550 CD2 LEU A 34 -1.898 -1.950 4.418 1.00 32.42 C ATOM 0 H LEU A 34 2.357 -3.392 2.725 1.00 54.00 H new ATOM 0 HA LEU A 34 0.775 -1.356 3.972 1.00 23.52 H new ATOM 0 HB2 LEU A 34 0.371 -3.723 2.535 1.00 30.22 H new ATOM 0 HB3 LEU A 34 -0.189 -4.121 4.147 1.00 30.22 H new ATOM 0 HG LEU A 34 -1.182 -1.843 2.412 1.00 20.21 H new ATOM 0 HD11 LEU A 34 -3.290 -3.118 2.404 1.00 42.12 H new ATOM 0 HD12 LEU A 34 -1.953 -4.047 1.686 1.00 42.12 H new ATOM 0 HD13 LEU A 34 -2.505 -4.413 3.338 1.00 42.12 H new ATOM 0 HD21 LEU A 34 -2.850 -1.472 4.188 1.00 32.42 H new ATOM 0 HD22 LEU A 34 -2.047 -2.702 5.193 1.00 32.42 H new ATOM 0 HD23 LEU A 34 -1.192 -1.199 4.773 1.00 32.42 H new ATOM 562 N LEU A 35 0.805 -1.817 6.399 1.00 42.33 N ATOM 563 CA LEU A 35 0.915 -2.006 7.840 1.00 75.12 C ATOM 564 C LEU A 35 -0.462 -2.171 8.475 1.00 74.14 C ATOM 565 O LEU A 35 -0.610 -2.847 9.493 1.00 53.32 O ATOM 566 CB LEU A 35 1.643 -0.820 8.476 1.00 12.21 C ATOM 567 CG LEU A 35 3.065 -0.559 7.977 1.00 1.14 C ATOM 568 CD1 LEU A 35 3.559 0.796 8.456 1.00 55.14 C ATOM 569 CD2 LEU A 35 4.003 -1.665 8.438 1.00 3.32 C ATOM 0 H LEU A 35 0.355 -0.945 6.122 1.00 42.33 H new ATOM 0 HA LEU A 35 1.489 -2.915 8.019 1.00 75.12 H new ATOM 0 HB2 LEU A 35 1.049 0.078 8.306 1.00 12.21 H new ATOM 0 HB3 LEU A 35 1.681 -0.978 9.554 1.00 12.21 H new ATOM 0 HG LEU A 35 3.051 -0.552 6.887 1.00 1.14 H new ATOM 0 HD11 LEU A 35 4.572 0.964 8.091 1.00 55.14 H new ATOM 0 HD12 LEU A 35 2.902 1.578 8.075 1.00 55.14 H new ATOM 0 HD13 LEU A 35 3.557 0.819 9.546 1.00 55.14 H new ATOM 0 HD21 LEU A 35 5.010 -1.463 8.074 1.00 3.32 H new ATOM 0 HD22 LEU A 35 4.012 -1.704 9.527 1.00 3.32 H new ATOM 0 HD23 LEU A 35 3.660 -2.621 8.043 1.00 3.32 H new ATOM 581 N ASP A 36 -1.466 -1.550 7.867 1.00 45.14 N ATOM 582 CA ASP A 36 -2.833 -1.631 8.370 1.00 13.20 C ATOM 583 C ASP A 36 -3.839 -1.355 7.257 1.00 73.05 C ATOM 584 O ASP A 36 -3.949 -0.229 6.771 1.00 14.44 O ATOM 585 CB ASP A 36 -3.036 -0.638 9.516 1.00 44.40 C ATOM 586 CG ASP A 36 -3.191 -1.328 10.858 1.00 64.04 C ATOM 587 OD1 ASP A 36 -2.491 -2.335 11.093 1.00 41.23 O ATOM 588 OD2 ASP A 36 -4.013 -0.859 11.673 1.00 22.02 O ATOM 0 H ASP A 36 -1.360 -0.985 7.025 1.00 45.14 H new ATOM 0 HA ASP A 36 -2.998 -2.642 8.742 1.00 13.20 H new ATOM 0 HB2 ASP A 36 -2.187 0.044 9.557 1.00 44.40 H new ATOM 0 HB3 ASP A 36 -3.921 -0.033 9.317 1.00 44.40 H new ATOM 594 N ASP A 37 -4.570 -2.389 6.857 1.00 15.15 N ATOM 595 CA ASP A 37 -5.567 -2.259 5.803 1.00 61.32 C ATOM 596 C ASP A 37 -6.962 -2.583 6.329 1.00 34.13 C ATOM 597 O ASP A 37 -7.735 -3.285 5.677 1.00 32.12 O ATOM 598 CB ASP A 37 -5.225 -3.179 4.630 1.00 2.12 C ATOM 599 CG ASP A 37 -4.821 -4.568 5.085 1.00 44.31 C ATOM 600 OD1 ASP A 37 -5.587 -5.523 4.832 1.00 53.35 O ATOM 601 OD2 ASP A 37 -3.737 -4.701 5.692 1.00 24.55 O ATOM 0 H ASP A 37 -4.490 -3.328 7.248 1.00 15.15 H new ATOM 0 HA ASP A 37 -5.560 -1.225 5.458 1.00 61.32 H new ATOM 0 HB2 ASP A 37 -6.087 -3.253 3.966 1.00 2.12 H new ATOM 0 HB3 ASP A 37 -4.413 -2.739 4.051 1.00 2.12 H new ATOM 607 N SER A 38 -7.277 -2.067 7.513 1.00 14.44 N ATOM 608 CA SER A 38 -8.576 -2.306 8.131 1.00 62.34 C ATOM 609 C SER A 38 -9.452 -1.059 8.052 1.00 71.13 C ATOM 610 O SER A 38 -10.633 -1.135 7.712 1.00 13.41 O ATOM 611 CB SER A 38 -8.401 -2.729 9.590 1.00 75.43 C ATOM 612 OG SER A 38 -9.211 -3.851 9.896 1.00 74.13 O ATOM 0 H SER A 38 -6.650 -1.480 8.064 1.00 14.44 H new ATOM 0 HA SER A 38 -9.068 -3.110 7.585 1.00 62.34 H new ATOM 0 HB2 SER A 38 -7.355 -2.969 9.779 1.00 75.43 H new ATOM 0 HB3 SER A 38 -8.661 -1.899 10.246 1.00 75.43 H new ATOM 0 HG SER A 38 -9.080 -4.103 10.834 1.00 74.13 H new ATOM 618 N LYS A 39 -8.863 0.090 8.368 1.00 22.41 N ATOM 619 CA LYS A 39 -9.587 1.356 8.333 1.00 22.11 C ATOM 620 C LYS A 39 -9.809 1.815 6.896 1.00 71.51 C ATOM 621 O LYS A 39 -9.058 1.448 5.993 1.00 72.33 O ATOM 622 CB LYS A 39 -8.820 2.428 9.110 1.00 44.33 C ATOM 623 CG LYS A 39 -9.212 2.515 10.574 1.00 55.24 C ATOM 624 CD LYS A 39 -10.515 3.274 10.758 1.00 74.33 C ATOM 625 CE LYS A 39 -10.267 4.740 11.078 1.00 53.44 C ATOM 626 NZ LYS A 39 -11.325 5.302 11.962 1.00 73.32 N ATOM 0 H LYS A 39 -7.886 0.171 8.651 1.00 22.41 H new ATOM 0 HA LYS A 39 -10.559 1.203 8.802 1.00 22.11 H new ATOM 0 HB2 LYS A 39 -7.752 2.221 9.040 1.00 44.33 H new ATOM 0 HB3 LYS A 39 -8.989 3.397 8.639 1.00 44.33 H new ATOM 0 HG2 LYS A 39 -9.314 1.510 10.985 1.00 55.24 H new ATOM 0 HG3 LYS A 39 -8.419 3.010 11.135 1.00 55.24 H new ATOM 0 HD2 LYS A 39 -11.114 3.195 9.851 1.00 74.33 H new ATOM 0 HD3 LYS A 39 -11.092 2.818 11.562 1.00 74.33 H new ATOM 0 HE2 LYS A 39 -9.296 4.847 11.561 1.00 53.44 H new ATOM 0 HE3 LYS A 39 -10.227 5.312 10.151 1.00 53.44 H new ATOM 0 HZ1 LYS A 39 -11.119 6.303 12.156 1.00 73.32 H new ATOM 0 HZ2 LYS A 39 -12.249 5.224 11.491 1.00 73.32 H new ATOM 0 HZ3 LYS A 39 -11.347 4.773 12.857 1.00 73.32 H new ATOM 640 N SER A 40 -10.847 2.622 6.691 1.00 41.33 N ATOM 641 CA SER A 40 -11.169 3.130 5.363 1.00 11.52 C ATOM 642 C SER A 40 -9.900 3.370 4.550 1.00 61.23 C ATOM 643 O SER A 40 -9.744 2.837 3.452 1.00 5.32 O ATOM 644 CB SER A 40 -11.972 4.428 5.472 1.00 43.31 C ATOM 645 OG SER A 40 -12.784 4.622 4.326 1.00 54.21 O ATOM 0 H SER A 40 -11.478 2.937 7.428 1.00 41.33 H new ATOM 0 HA SER A 40 -11.771 2.380 4.850 1.00 11.52 H new ATOM 0 HB2 SER A 40 -12.597 4.399 6.364 1.00 43.31 H new ATOM 0 HB3 SER A 40 -11.292 5.272 5.587 1.00 43.31 H new ATOM 0 HG SER A 40 -13.289 5.457 4.420 1.00 54.21 H new ATOM 651 N TRP A 41 -8.998 4.176 5.098 1.00 75.14 N ATOM 652 CA TRP A 41 -7.743 4.488 4.425 1.00 71.22 C ATOM 653 C TRP A 41 -6.692 3.423 4.713 1.00 12.51 C ATOM 654 O TRP A 41 -6.368 3.155 5.871 1.00 4.34 O ATOM 655 CB TRP A 41 -7.231 5.860 4.866 1.00 44.33 C ATOM 656 CG TRP A 41 -7.986 7.001 4.253 1.00 35.13 C ATOM 657 CD1 TRP A 41 -9.281 7.354 4.504 1.00 74.43 C ATOM 658 CD2 TRP A 41 -7.493 7.936 3.287 1.00 31.02 C ATOM 659 NE1 TRP A 41 -9.623 8.452 3.752 1.00 60.11 N ATOM 660 CE2 TRP A 41 -8.543 8.829 2.998 1.00 2.20 C ATOM 661 CE3 TRP A 41 -6.266 8.106 2.641 1.00 33.40 C ATOM 662 CZ2 TRP A 41 -8.402 9.874 2.089 1.00 14.42 C ATOM 663 CZ3 TRP A 41 -6.128 9.144 1.739 1.00 51.44 C ATOM 664 CH2 TRP A 41 -7.190 10.018 1.470 1.00 55.51 C ATOM 0 H TRP A 41 -9.112 4.625 6.007 1.00 75.14 H new ATOM 0 HA TRP A 41 -7.930 4.506 3.351 1.00 71.22 H new ATOM 0 HB2 TRP A 41 -7.296 5.932 5.952 1.00 44.33 H new ATOM 0 HB3 TRP A 41 -6.177 5.948 4.603 1.00 44.33 H new ATOM 0 HD1 TRP A 41 -9.940 6.845 5.192 1.00 74.43 H new ATOM 0 HE1 TRP A 41 -10.533 8.912 3.755 1.00 60.11 H new ATOM 0 HE3 TRP A 41 -5.441 7.439 2.843 1.00 33.40 H new ATOM 0 HZ2 TRP A 41 -9.220 10.547 1.880 1.00 14.42 H new ATOM 0 HZ3 TRP A 41 -5.185 9.284 1.232 1.00 51.44 H new ATOM 0 HH2 TRP A 41 -7.049 10.820 0.761 1.00 55.51 H new ATOM 675 N TRP A 42 -6.161 2.819 3.656 1.00 31.32 N ATOM 676 CA TRP A 42 -5.145 1.782 3.798 1.00 44.32 C ATOM 677 C TRP A 42 -3.802 2.387 4.193 1.00 4.11 C ATOM 678 O TRP A 42 -3.153 3.058 3.389 1.00 15.04 O ATOM 679 CB TRP A 42 -5.001 0.999 2.493 1.00 23.34 C ATOM 680 CG TRP A 42 -5.972 -0.137 2.372 1.00 4.13 C ATOM 681 CD1 TRP A 42 -7.183 -0.249 2.993 1.00 24.42 C ATOM 682 CD2 TRP A 42 -5.811 -1.322 1.584 1.00 34.11 C ATOM 683 NE1 TRP A 42 -7.786 -1.433 2.638 1.00 2.31 N ATOM 684 CE2 TRP A 42 -6.964 -2.108 1.774 1.00 21.31 C ATOM 685 CE3 TRP A 42 -4.807 -1.794 0.735 1.00 20.35 C ATOM 686 CZ2 TRP A 42 -7.138 -3.339 1.147 1.00 62.21 C ATOM 687 CZ3 TRP A 42 -4.980 -3.016 0.113 1.00 2.25 C ATOM 688 CH2 TRP A 42 -6.138 -3.777 0.321 1.00 73.21 C ATOM 0 H TRP A 42 -6.417 3.029 2.691 1.00 31.32 H new ATOM 0 HA TRP A 42 -5.463 1.102 4.588 1.00 44.32 H new ATOM 0 HB2 TRP A 42 -5.141 1.679 1.652 1.00 23.34 H new ATOM 0 HB3 TRP A 42 -3.986 0.609 2.422 1.00 23.34 H new ATOM 0 HD1 TRP A 42 -7.605 0.484 3.664 1.00 24.42 H new ATOM 0 HE1 TRP A 42 -8.697 -1.756 2.965 1.00 2.31 H new ATOM 0 HE3 TRP A 42 -3.911 -1.214 0.568 1.00 20.35 H new ATOM 0 HZ2 TRP A 42 -8.030 -3.927 1.307 1.00 62.21 H new ATOM 0 HZ3 TRP A 42 -4.210 -3.391 -0.545 1.00 2.25 H new ATOM 0 HH2 TRP A 42 -6.244 -4.728 -0.180 1.00 73.21 H new ATOM 699 N ARG A 43 -3.390 2.144 5.433 1.00 4.12 N ATOM 700 CA ARG A 43 -2.124 2.665 5.933 1.00 74.14 C ATOM 701 C ARG A 43 -0.953 1.823 5.434 1.00 54.14 C ATOM 702 O ARG A 43 -0.850 0.637 5.747 1.00 35.33 O ATOM 703 CB ARG A 43 -2.129 2.696 7.462 1.00 11.45 C ATOM 704 CG ARG A 43 -0.809 3.145 8.067 1.00 42.21 C ATOM 705 CD ARG A 43 -0.573 2.507 9.427 1.00 72.40 C ATOM 706 NE ARG A 43 0.159 3.393 10.328 1.00 40.13 N ATOM 707 CZ ARG A 43 -0.405 4.394 10.994 1.00 60.13 C ATOM 708 NH1 ARG A 43 -1.702 4.635 10.862 1.00 44.11 N ATOM 709 NH2 ARG A 43 0.328 5.157 11.795 1.00 3.21 N ATOM 0 H ARG A 43 -3.915 1.590 6.110 1.00 4.12 H new ATOM 0 HA ARG A 43 -2.004 3.681 5.556 1.00 74.14 H new ATOM 0 HB2 ARG A 43 -2.920 3.365 7.801 1.00 11.45 H new ATOM 0 HB3 ARG A 43 -2.371 1.701 7.836 1.00 11.45 H new ATOM 0 HG2 ARG A 43 0.008 2.883 7.395 1.00 42.21 H new ATOM 0 HG3 ARG A 43 -0.804 4.230 8.167 1.00 42.21 H new ATOM 0 HD2 ARG A 43 -1.531 2.245 9.876 1.00 72.40 H new ATOM 0 HD3 ARG A 43 -0.016 1.579 9.300 1.00 72.40 H new ATOM 0 HE ARG A 43 1.159 3.234 10.453 1.00 40.13 H new ATOM 0 HH11 ARG A 43 -2.269 4.051 10.248 1.00 44.11 H new ATOM 0 HH12 ARG A 43 -2.133 5.404 11.375 1.00 44.11 H new ATOM 0 HH21 ARG A 43 1.326 4.975 11.900 1.00 3.21 H new ATOM 0 HH22 ARG A 43 -0.107 5.925 12.306 1.00 3.21 H new ATOM 723 N VAL A 44 -0.073 2.444 4.655 1.00 20.21 N ATOM 724 CA VAL A 44 1.090 1.752 4.113 1.00 41.41 C ATOM 725 C VAL A 44 2.369 2.538 4.378 1.00 42.22 C ATOM 726 O VAL A 44 2.324 3.686 4.820 1.00 12.22 O ATOM 727 CB VAL A 44 0.948 1.519 2.597 1.00 2.31 C ATOM 728 CG1 VAL A 44 -0.362 0.813 2.286 1.00 70.43 C ATOM 729 CG2 VAL A 44 1.046 2.837 1.844 1.00 41.52 C ATOM 0 H VAL A 44 -0.144 3.425 4.385 1.00 20.21 H new ATOM 0 HA VAL A 44 1.149 0.787 4.617 1.00 41.41 H new ATOM 0 HB VAL A 44 1.765 0.878 2.267 1.00 2.31 H new ATOM 0 HG11 VAL A 44 -0.445 0.657 1.210 1.00 70.43 H new ATOM 0 HG12 VAL A 44 -0.386 -0.150 2.795 1.00 70.43 H new ATOM 0 HG13 VAL A 44 -1.196 1.426 2.629 1.00 70.43 H new ATOM 0 HG21 VAL A 44 0.944 2.653 0.774 1.00 41.52 H new ATOM 0 HG22 VAL A 44 0.251 3.505 2.175 1.00 41.52 H new ATOM 0 HG23 VAL A 44 2.014 3.298 2.042 1.00 41.52 H new ATOM 739 N ARG A 45 3.509 1.912 4.103 1.00 31.32 N ATOM 740 CA ARG A 45 4.802 2.552 4.312 1.00 41.01 C ATOM 741 C ARG A 45 5.477 2.863 2.979 1.00 55.12 C ATOM 742 O ARG A 45 5.146 2.272 1.952 1.00 63.03 O ATOM 743 CB ARG A 45 5.708 1.656 5.158 1.00 2.31 C ATOM 744 CG ARG A 45 6.815 2.412 5.875 1.00 2.41 C ATOM 745 CD ARG A 45 7.775 1.463 6.574 1.00 4.45 C ATOM 746 NE ARG A 45 9.035 1.326 5.848 1.00 51.32 N ATOM 747 CZ ARG A 45 10.076 0.638 6.304 1.00 33.22 C ATOM 748 NH1 ARG A 45 10.007 0.026 7.478 1.00 53.14 N ATOM 749 NH2 ARG A 45 11.189 0.561 5.585 1.00 21.04 N ATOM 0 H ARG A 45 3.563 0.962 3.735 1.00 31.32 H new ATOM 0 HA ARG A 45 4.633 3.490 4.842 1.00 41.01 H new ATOM 0 HB2 ARG A 45 5.100 1.133 5.896 1.00 2.31 H new ATOM 0 HB3 ARG A 45 6.155 0.896 4.517 1.00 2.31 H new ATOM 0 HG2 ARG A 45 7.363 3.023 5.158 1.00 2.41 H new ATOM 0 HG3 ARG A 45 6.378 3.093 6.606 1.00 2.41 H new ATOM 0 HD2 ARG A 45 7.975 1.827 7.582 1.00 4.45 H new ATOM 0 HD3 ARG A 45 7.307 0.484 6.676 1.00 4.45 H new ATOM 0 HE ARG A 45 9.120 1.784 4.941 1.00 51.32 H new ATOM 0 HH11 ARG A 45 9.153 0.083 8.033 1.00 53.14 H new ATOM 0 HH12 ARG A 45 10.808 -0.502 7.826 1.00 53.14 H new ATOM 0 HH21 ARG A 45 11.246 1.030 4.681 1.00 21.04 H new ATOM 0 HH22 ARG A 45 11.988 0.032 5.936 1.00 21.04 H new ATOM 763 N ASN A 46 6.424 3.795 3.004 1.00 74.11 N ATOM 764 CA ASN A 46 7.144 4.186 1.798 1.00 41.11 C ATOM 765 C ASN A 46 8.633 3.878 1.929 1.00 34.21 C ATOM 766 O ASN A 46 9.136 3.655 3.030 1.00 33.24 O ATOM 767 CB ASN A 46 6.943 5.677 1.518 1.00 0.12 C ATOM 768 CG ASN A 46 7.136 6.021 0.054 1.00 13.31 C ATOM 769 OD1 ASN A 46 8.138 5.648 -0.556 1.00 15.21 O ATOM 770 ND2 ASN A 46 6.175 6.738 -0.516 1.00 43.11 N ATOM 0 H ASN A 46 6.711 4.294 3.846 1.00 74.11 H new ATOM 0 HA ASN A 46 6.744 3.610 0.964 1.00 41.11 H new ATOM 0 HB2 ASN A 46 5.940 5.970 1.828 1.00 0.12 H new ATOM 0 HB3 ASN A 46 7.644 6.255 2.120 1.00 0.12 H new ATOM 0 HD21 ASN A 46 6.250 7.002 -1.499 1.00 43.11 H new ATOM 0 HD22 ASN A 46 5.362 7.025 0.029 1.00 43.11 H new ATOM 777 N SER A 47 9.332 3.868 0.800 1.00 62.23 N ATOM 778 CA SER A 47 10.763 3.585 0.787 1.00 71.30 C ATOM 779 C SER A 47 11.526 4.612 1.617 1.00 50.31 C ATOM 780 O SER A 47 12.614 4.334 2.122 1.00 1.23 O ATOM 781 CB SER A 47 11.291 3.578 -0.648 1.00 63.44 C ATOM 782 OG SER A 47 11.475 4.898 -1.130 1.00 5.24 O ATOM 0 H SER A 47 8.931 4.053 -0.119 1.00 62.23 H new ATOM 0 HA SER A 47 10.918 2.600 1.227 1.00 71.30 H new ATOM 0 HB2 SER A 47 12.237 3.038 -0.688 1.00 63.44 H new ATOM 0 HB3 SER A 47 10.592 3.046 -1.293 1.00 63.44 H new ATOM 0 HG SER A 47 11.815 4.866 -2.049 1.00 5.24 H new ATOM 788 N MET A 48 10.949 5.801 1.754 1.00 11.01 N ATOM 789 CA MET A 48 11.574 6.871 2.523 1.00 60.22 C ATOM 790 C MET A 48 11.376 6.651 4.019 1.00 12.44 C ATOM 791 O MET A 48 11.660 7.534 4.829 1.00 4.02 O ATOM 792 CB MET A 48 10.996 8.228 2.114 1.00 5.25 C ATOM 793 CG MET A 48 11.555 8.755 0.803 1.00 52.44 C ATOM 794 SD MET A 48 12.583 10.220 1.026 1.00 71.22 S ATOM 795 CE MET A 48 14.154 9.472 1.449 1.00 13.13 C ATOM 0 H MET A 48 10.049 6.048 1.342 1.00 11.01 H new ATOM 0 HA MET A 48 12.643 6.861 2.310 1.00 60.22 H new ATOM 0 HB2 MET A 48 9.913 8.142 2.029 1.00 5.25 H new ATOM 0 HB3 MET A 48 11.197 8.952 2.903 1.00 5.25 H new ATOM 0 HG2 MET A 48 12.143 7.973 0.323 1.00 52.44 H new ATOM 0 HG3 MET A 48 10.731 8.993 0.130 1.00 52.44 H new ATOM 0 HE1 MET A 48 14.895 10.253 1.617 1.00 13.13 H new ATOM 0 HE2 MET A 48 14.041 8.877 2.355 1.00 13.13 H new ATOM 0 HE3 MET A 48 14.483 8.830 0.632 1.00 13.13 H new ATOM 805 N ASN A 49 10.887 5.469 4.380 1.00 21.34 N ATOM 806 CA ASN A 49 10.651 5.134 5.780 1.00 64.34 C ATOM 807 C ASN A 49 9.416 5.857 6.311 1.00 4.45 C ATOM 808 O ASN A 49 8.996 5.639 7.447 1.00 34.12 O ATOM 809 CB ASN A 49 11.872 5.499 6.626 1.00 34.10 C ATOM 810 CG ASN A 49 11.536 6.477 7.735 1.00 63.13 C ATOM 811 OD1 ASN A 49 10.987 7.628 7.362 1.00 25.31 O flip ATOM 812 ND2 ASN A 49 11.767 6.202 8.913 1.00 20.22 N flip ATOM 0 H ASN A 49 10.646 4.727 3.723 1.00 21.34 H new ATOM 0 HA ASN A 49 10.479 4.060 5.847 1.00 64.34 H new ATOM 0 HB2 ASN A 49 12.294 4.593 7.060 1.00 34.10 H new ATOM 0 HB3 ASN A 49 12.639 5.932 5.984 1.00 34.10 H new ATOM 0 HD21 ASN A 49 12.190 5.306 9.154 1.00 20.22 H new ATOM 0 HD22 ASN A 49 11.535 6.871 9.648 1.00 20.22 H new ATOM 819 N LYS A 50 8.839 6.718 5.479 1.00 32.35 N ATOM 820 CA LYS A 50 7.651 7.472 5.863 1.00 63.40 C ATOM 821 C LYS A 50 6.394 6.620 5.714 1.00 33.32 C ATOM 822 O LYS A 50 6.269 5.838 4.771 1.00 73.22 O ATOM 823 CB LYS A 50 7.527 8.736 5.010 1.00 64.43 C ATOM 824 CG LYS A 50 8.802 9.558 4.952 1.00 44.11 C ATOM 825 CD LYS A 50 8.847 10.431 3.708 1.00 3.24 C ATOM 826 CE LYS A 50 8.593 11.892 4.043 1.00 2.50 C ATOM 827 NZ LYS A 50 8.390 12.715 2.819 1.00 44.33 N ATOM 0 H LYS A 50 9.174 6.911 4.535 1.00 32.35 H new ATOM 0 HA LYS A 50 7.754 7.756 6.910 1.00 63.40 H new ATOM 0 HB2 LYS A 50 7.240 8.454 3.997 1.00 64.43 H new ATOM 0 HB3 LYS A 50 6.723 9.355 5.408 1.00 64.43 H new ATOM 0 HG2 LYS A 50 8.872 10.185 5.841 1.00 44.11 H new ATOM 0 HG3 LYS A 50 9.666 8.893 4.962 1.00 44.11 H new ATOM 0 HD2 LYS A 50 9.820 10.331 3.227 1.00 3.24 H new ATOM 0 HD3 LYS A 50 8.101 10.086 2.993 1.00 3.24 H new ATOM 0 HE2 LYS A 50 7.714 11.970 4.683 1.00 2.50 H new ATOM 0 HE3 LYS A 50 9.436 12.286 4.610 1.00 2.50 H new ATOM 0 HZ1 LYS A 50 8.220 13.704 3.090 1.00 44.33 H new ATOM 0 HZ2 LYS A 50 9.238 12.661 2.220 1.00 44.33 H new ATOM 0 HZ3 LYS A 50 7.570 12.355 2.291 1.00 44.33 H new ATOM 841 N THR A 51 5.463 6.777 6.650 1.00 74.14 N ATOM 842 CA THR A 51 4.217 6.024 6.623 1.00 23.13 C ATOM 843 C THR A 51 3.010 6.954 6.659 1.00 41.42 C ATOM 844 O THR A 51 2.824 7.710 7.612 1.00 53.35 O ATOM 845 CB THR A 51 4.128 5.041 7.807 1.00 30.52 C ATOM 846 OG1 THR A 51 5.418 4.482 8.077 1.00 34.14 O ATOM 847 CG2 THR A 51 3.137 3.925 7.511 1.00 4.42 C ATOM 0 H THR A 51 5.550 7.420 7.437 1.00 74.14 H new ATOM 0 HA THR A 51 4.210 5.460 5.690 1.00 23.13 H new ATOM 0 HB THR A 51 3.780 5.591 8.682 1.00 30.52 H new ATOM 0 HG1 THR A 51 5.354 3.860 8.831 1.00 34.14 H new ATOM 0 HG21 THR A 51 3.091 3.244 8.361 1.00 4.42 H new ATOM 0 HG22 THR A 51 2.150 4.352 7.335 1.00 4.42 H new ATOM 0 HG23 THR A 51 3.459 3.378 6.625 1.00 4.42 H new ATOM 855 N GLY A 52 2.191 6.894 5.614 1.00 64.33 N ATOM 856 CA GLY A 52 1.011 7.737 5.546 1.00 55.13 C ATOM 857 C GLY A 52 -0.227 6.970 5.126 1.00 1.00 C ATOM 858 O GLY A 52 -0.131 5.848 4.628 1.00 51.02 O ATOM 0 H GLY A 52 2.323 6.277 4.813 1.00 64.33 H new ATOM 0 HA2 GLY A 52 0.838 8.194 6.520 1.00 55.13 H new ATOM 0 HA3 GLY A 52 1.188 8.549 4.840 1.00 55.13 H new ATOM 862 N PHE A 53 -1.392 7.576 5.327 1.00 24.22 N ATOM 863 CA PHE A 53 -2.655 6.940 4.967 1.00 70.33 C ATOM 864 C PHE A 53 -2.985 7.180 3.497 1.00 71.33 C ATOM 865 O PHE A 53 -2.932 8.311 3.013 1.00 43.10 O ATOM 866 CB PHE A 53 -3.787 7.472 5.849 1.00 11.03 C ATOM 867 CG PHE A 53 -4.079 6.603 7.038 1.00 34.02 C ATOM 868 CD1 PHE A 53 -4.707 5.378 6.881 1.00 13.04 C ATOM 869 CD2 PHE A 53 -3.724 7.011 8.314 1.00 1.35 C ATOM 870 CE1 PHE A 53 -4.977 4.577 7.975 1.00 41.21 C ATOM 871 CE2 PHE A 53 -3.991 6.214 9.412 1.00 41.34 C ATOM 872 CZ PHE A 53 -4.618 4.995 9.241 1.00 3.52 C ATOM 0 H PHE A 53 -1.489 8.505 5.737 1.00 24.22 H new ATOM 0 HA PHE A 53 -2.552 5.867 5.127 1.00 70.33 H new ATOM 0 HB2 PHE A 53 -3.528 8.472 6.195 1.00 11.03 H new ATOM 0 HB3 PHE A 53 -4.691 7.567 5.248 1.00 11.03 H new ATOM 0 HD1 PHE A 53 -4.989 5.045 5.893 1.00 13.04 H new ATOM 0 HD2 PHE A 53 -3.233 7.963 8.452 1.00 1.35 H new ATOM 0 HE1 PHE A 53 -5.468 3.625 7.839 1.00 41.21 H new ATOM 0 HE2 PHE A 53 -3.710 6.544 10.401 1.00 41.34 H new ATOM 0 HZ PHE A 53 -4.827 4.370 10.096 1.00 3.52 H new ATOM 882 N VAL A 54 -3.327 6.108 2.790 1.00 24.54 N ATOM 883 CA VAL A 54 -3.667 6.200 1.376 1.00 4.53 C ATOM 884 C VAL A 54 -4.840 5.288 1.031 1.00 54.41 C ATOM 885 O VAL A 54 -5.056 4.251 1.657 1.00 12.30 O ATOM 886 CB VAL A 54 -2.465 5.831 0.484 1.00 34.11 C ATOM 887 CG1 VAL A 54 -1.238 6.637 0.883 1.00 32.42 C ATOM 888 CG2 VAL A 54 -2.182 4.339 0.563 1.00 34.03 C ATOM 0 H VAL A 54 -3.376 5.164 3.174 1.00 24.54 H new ATOM 0 HA VAL A 54 -3.948 7.236 1.186 1.00 4.53 H new ATOM 0 HB VAL A 54 -2.711 6.076 -0.549 1.00 34.11 H new ATOM 0 HG11 VAL A 54 -0.399 6.364 0.243 1.00 32.42 H new ATOM 0 HG12 VAL A 54 -1.449 7.700 0.770 1.00 32.42 H new ATOM 0 HG13 VAL A 54 -0.986 6.425 1.922 1.00 32.42 H new ATOM 0 HG21 VAL A 54 -1.331 4.096 -0.073 1.00 34.03 H new ATOM 0 HG22 VAL A 54 -1.955 4.066 1.594 1.00 34.03 H new ATOM 0 HG23 VAL A 54 -3.057 3.784 0.225 1.00 34.03 H new ATOM 898 N PRO A 55 -5.616 5.683 0.011 1.00 72.12 N ATOM 899 CA PRO A 55 -6.780 4.916 -0.442 1.00 15.55 C ATOM 900 C PRO A 55 -6.384 3.608 -1.120 1.00 51.31 C ATOM 901 O PRO A 55 -5.274 3.477 -1.636 1.00 64.51 O ATOM 902 CB PRO A 55 -7.456 5.854 -1.443 1.00 32.51 C ATOM 903 CG PRO A 55 -6.361 6.735 -1.937 1.00 11.13 C ATOM 904 CD PRO A 55 -5.417 6.910 -0.780 1.00 5.31 C ATOM 0 HA PRO A 55 -7.423 4.623 0.388 1.00 15.55 H new ATOM 0 HB2 PRO A 55 -7.915 5.297 -2.260 1.00 32.51 H new ATOM 0 HB3 PRO A 55 -8.248 6.434 -0.969 1.00 32.51 H new ATOM 0 HG2 PRO A 55 -5.853 6.285 -2.790 1.00 11.13 H new ATOM 0 HG3 PRO A 55 -6.753 7.696 -2.270 1.00 11.13 H new ATOM 0 HD2 PRO A 55 -4.385 7.009 -1.115 1.00 5.31 H new ATOM 0 HD3 PRO A 55 -5.652 7.804 -0.202 1.00 5.31 H new ATOM 912 N SER A 56 -7.298 2.644 -1.115 1.00 73.53 N ATOM 913 CA SER A 56 -7.044 1.346 -1.728 1.00 2.53 C ATOM 914 C SER A 56 -7.531 1.322 -3.173 1.00 31.33 C ATOM 915 O SER A 56 -7.876 0.267 -3.705 1.00 70.30 O ATOM 916 CB SER A 56 -7.730 0.237 -0.927 1.00 21.33 C ATOM 917 OG SER A 56 -9.115 0.497 -0.781 1.00 31.30 O ATOM 0 H SER A 56 -8.222 2.737 -0.693 1.00 73.53 H new ATOM 0 HA SER A 56 -5.968 1.175 -1.724 1.00 2.53 H new ATOM 0 HB2 SER A 56 -7.587 -0.720 -1.429 1.00 21.33 H new ATOM 0 HB3 SER A 56 -7.267 0.154 0.056 1.00 21.33 H new ATOM 0 HG SER A 56 -9.531 -0.226 -0.267 1.00 31.30 H new ATOM 923 N ASN A 57 -7.556 2.492 -3.802 1.00 61.30 N ATOM 924 CA ASN A 57 -8.003 2.607 -5.186 1.00 11.54 C ATOM 925 C ASN A 57 -6.814 2.598 -6.143 1.00 3.22 C ATOM 926 O ASN A 57 -6.944 2.221 -7.308 1.00 63.31 O ATOM 927 CB ASN A 57 -8.816 3.888 -5.377 1.00 52.41 C ATOM 928 CG ASN A 57 -10.310 3.633 -5.351 1.00 21.40 C ATOM 929 OD1 ASN A 57 -10.758 2.490 -5.436 1.00 13.13 O ATOM 930 ND2 ASN A 57 -11.091 4.702 -5.235 1.00 44.23 N ATOM 0 H ASN A 57 -7.272 3.374 -3.376 1.00 61.30 H new ATOM 0 HA ASN A 57 -8.635 1.748 -5.411 1.00 11.54 H new ATOM 0 HB2 ASN A 57 -8.558 4.599 -4.593 1.00 52.41 H new ATOM 0 HB3 ASN A 57 -8.545 4.349 -6.327 1.00 52.41 H new ATOM 0 HD21 ASN A 57 -12.105 4.593 -5.214 1.00 44.23 H new ATOM 0 HD22 ASN A 57 -10.676 5.632 -5.167 1.00 44.23 H new ATOM 937 N TYR A 58 -5.656 3.014 -5.643 1.00 41.22 N ATOM 938 CA TYR A 58 -4.445 3.056 -6.453 1.00 40.25 C ATOM 939 C TYR A 58 -3.487 1.936 -6.059 1.00 3.41 C ATOM 940 O TYR A 58 -2.680 1.478 -6.870 1.00 32.42 O ATOM 941 CB TYR A 58 -3.752 4.411 -6.302 1.00 42.41 C ATOM 942 CG TYR A 58 -4.595 5.577 -6.765 1.00 33.33 C ATOM 943 CD1 TYR A 58 -5.825 5.849 -6.176 1.00 5.33 C ATOM 944 CD2 TYR A 58 -4.164 6.409 -7.790 1.00 52.35 C ATOM 945 CE1 TYR A 58 -6.599 6.913 -6.596 1.00 25.24 C ATOM 946 CE2 TYR A 58 -4.931 7.476 -8.216 1.00 44.23 C ATOM 947 CZ TYR A 58 -6.148 7.723 -7.616 1.00 61.23 C ATOM 948 OH TYR A 58 -6.916 8.784 -8.036 1.00 53.15 O ATOM 0 H TYR A 58 -5.531 3.327 -4.680 1.00 41.22 H new ATOM 0 HA TYR A 58 -4.731 2.916 -7.495 1.00 40.25 H new ATOM 0 HB2 TYR A 58 -3.486 4.559 -5.255 1.00 42.41 H new ATOM 0 HB3 TYR A 58 -2.821 4.399 -6.869 1.00 42.41 H new ATOM 0 HD1 TYR A 58 -6.181 5.217 -5.376 1.00 5.33 H new ATOM 0 HD2 TYR A 58 -3.212 6.218 -8.263 1.00 52.35 H new ATOM 0 HE1 TYR A 58 -7.552 7.109 -6.128 1.00 25.24 H new ATOM 0 HE2 TYR A 58 -4.580 8.113 -9.014 1.00 44.23 H new ATOM 0 HH TYR A 58 -6.455 9.255 -8.761 1.00 53.15 H new ATOM 958 N VAL A 59 -3.580 1.499 -4.807 1.00 21.42 N ATOM 959 CA VAL A 59 -2.724 0.431 -4.304 1.00 31.25 C ATOM 960 C VAL A 59 -3.527 -0.836 -4.034 1.00 24.44 C ATOM 961 O VAL A 59 -4.743 -0.785 -3.853 1.00 30.23 O ATOM 962 CB VAL A 59 -2.004 0.853 -3.010 1.00 43.44 C ATOM 963 CG1 VAL A 59 -1.353 2.217 -3.181 1.00 43.13 C ATOM 964 CG2 VAL A 59 -2.972 0.858 -1.837 1.00 25.41 C ATOM 0 H VAL A 59 -4.240 1.868 -4.122 1.00 21.42 H new ATOM 0 HA VAL A 59 -1.982 0.230 -5.076 1.00 31.25 H new ATOM 0 HB VAL A 59 -1.219 0.126 -2.799 1.00 43.44 H new ATOM 0 HG11 VAL A 59 -0.849 2.498 -2.256 1.00 43.13 H new ATOM 0 HG12 VAL A 59 -0.626 2.174 -3.992 1.00 43.13 H new ATOM 0 HG13 VAL A 59 -2.117 2.958 -3.418 1.00 43.13 H new ATOM 0 HG21 VAL A 59 -2.445 1.159 -0.932 1.00 25.41 H new ATOM 0 HG22 VAL A 59 -3.781 1.561 -2.036 1.00 25.41 H new ATOM 0 HG23 VAL A 59 -3.385 -0.142 -1.702 1.00 25.41 H new ATOM 974 N GLU A 60 -2.839 -1.973 -4.011 1.00 13.33 N ATOM 975 CA GLU A 60 -3.489 -3.255 -3.763 1.00 11.21 C ATOM 976 C GLU A 60 -2.463 -4.324 -3.398 1.00 21.30 C ATOM 977 O GLU A 60 -1.352 -4.340 -3.928 1.00 24.12 O ATOM 978 CB GLU A 60 -4.283 -3.694 -4.995 1.00 30.11 C ATOM 979 CG GLU A 60 -5.496 -4.549 -4.664 1.00 31.02 C ATOM 980 CD GLU A 60 -6.403 -4.764 -5.860 1.00 52.55 C ATOM 981 OE1 GLU A 60 -7.621 -4.519 -5.733 1.00 53.43 O ATOM 982 OE2 GLU A 60 -5.895 -5.176 -6.923 1.00 42.42 O ATOM 0 H GLU A 60 -1.832 -2.033 -4.161 1.00 13.33 H new ATOM 0 HA GLU A 60 -4.173 -3.131 -2.923 1.00 11.21 H new ATOM 0 HB2 GLU A 60 -4.611 -2.809 -5.540 1.00 30.11 H new ATOM 0 HB3 GLU A 60 -3.625 -4.253 -5.661 1.00 30.11 H new ATOM 0 HG2 GLU A 60 -5.162 -5.516 -4.288 1.00 31.02 H new ATOM 0 HG3 GLU A 60 -6.063 -4.074 -3.864 1.00 31.02 H new ATOM 990 N ARG A 61 -2.844 -5.215 -2.489 1.00 21.22 N ATOM 991 CA ARG A 61 -1.958 -6.287 -2.050 1.00 43.22 C ATOM 992 C ARG A 61 -1.450 -7.094 -3.242 1.00 51.22 C ATOM 993 O ARG A 61 -2.201 -7.385 -4.173 1.00 63.04 O ATOM 994 CB ARG A 61 -2.684 -7.209 -1.069 1.00 71.31 C ATOM 995 CG ARG A 61 -3.500 -8.297 -1.746 1.00 63.43 C ATOM 996 CD ARG A 61 -4.078 -9.271 -0.732 1.00 31.22 C ATOM 997 NE ARG A 61 -3.051 -10.131 -0.152 1.00 54.41 N ATOM 998 CZ ARG A 61 -3.307 -11.090 0.732 1.00 54.35 C ATOM 999 NH1 ARG A 61 -4.551 -11.310 1.133 1.00 15.32 N ATOM 1000 NH2 ARG A 61 -2.318 -11.830 1.215 1.00 0.02 N ATOM 0 H ARG A 61 -3.761 -5.216 -2.042 1.00 21.22 H new ATOM 0 HA ARG A 61 -1.103 -5.835 -1.547 1.00 43.22 H new ATOM 0 HB2 ARG A 61 -1.951 -7.674 -0.410 1.00 71.31 H new ATOM 0 HB3 ARG A 61 -3.343 -6.610 -0.441 1.00 71.31 H new ATOM 0 HG2 ARG A 61 -4.309 -7.844 -2.319 1.00 63.43 H new ATOM 0 HG3 ARG A 61 -2.872 -8.837 -2.454 1.00 63.43 H new ATOM 0 HD2 ARG A 61 -4.576 -8.714 0.062 1.00 31.22 H new ATOM 0 HD3 ARG A 61 -4.837 -9.887 -1.213 1.00 31.22 H new ATOM 0 HE ARG A 61 -2.083 -9.988 -0.441 1.00 54.41 H new ATOM 0 HH11 ARG A 61 -5.314 -10.743 0.763 1.00 15.32 H new ATOM 0 HH12 ARG A 61 -4.745 -12.046 1.811 1.00 15.32 H new ATOM 0 HH21 ARG A 61 -1.360 -11.663 0.908 1.00 0.02 H new ATOM 0 HH22 ARG A 61 -2.516 -12.566 1.893 1.00 0.02 H new