USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=10 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 13 TYR OH : rot 180:sc= 0.451 USER MOD Set 1.2: A 60 LYS NZ :NH3+ -141:sc= 0.487 (180deg=-0.0256) USER MOD Single : A 10 MET CE :methyl 134:sc= -2.64! (180deg=-5.77!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.495 X(o=-0.49,f=-0.024) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 74:sc= 1.05 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.0148 K(o=-0.015,f=-1.2!) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.134 X(o=-0.13,f=-0.062) USER MOD Single : A 40 THR OG1 : rot 77:sc= 0.0867 USER MOD Single : A 41 GLN : amide:sc= 1.42 K(o=1.4,f=-1.4) USER MOD Single : A 43 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0261) USER MOD Single : A 44 MET CE :methyl 171:sc= 0 (180deg=-0.113) USER MOD Single : A 46 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0211) USER MOD Single : A 47 GLN : amide:sc= -1.23 K(o=-1.2,f=-6.4!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= 0.104 K(o=0.1,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -10.496 0.850 -3.065 1.00 51.04 N ATOM 124 CA TRP A 9 -9.648 0.882 -1.874 1.00 55.03 C ATOM 125 C TRP A 9 -10.152 -0.068 -0.792 1.00 20.31 C ATOM 126 O TRP A 9 -9.368 -0.794 -0.186 1.00 24.34 O ATOM 127 CB TRP A 9 -9.570 2.310 -1.329 1.00 40.24 C ATOM 128 CG TRP A 9 -8.862 2.431 -0.011 1.00 22.42 C ATOM 129 CD1 TRP A 9 -9.324 3.075 1.099 1.00 12.32 C ATOM 130 CD2 TRP A 9 -7.583 1.888 0.343 1.00 42.11 C ATOM 131 NE1 TRP A 9 -8.409 2.976 2.116 1.00 44.20 N ATOM 132 CE2 TRP A 9 -7.334 2.249 1.682 1.00 70.12 C ATOM 133 CE3 TRP A 9 -6.623 1.129 -0.337 1.00 34.13 C ATOM 134 CZ2 TRP A 9 -6.169 1.882 2.348 1.00 3.31 C ATOM 135 CZ3 TRP A 9 -5.468 0.764 0.330 1.00 1.32 C ATOM 136 CH2 TRP A 9 -5.250 1.142 1.660 1.00 14.03 C ATOM 0 HA TRP A 9 -8.652 0.548 -2.165 1.00 55.03 H new ATOM 0 HB2 TRP A 9 -9.061 2.938 -2.060 1.00 40.24 H new ATOM 0 HB3 TRP A 9 -10.582 2.701 -1.222 1.00 40.24 H new ATOM 0 HD1 TRP A 9 -10.272 3.588 1.167 1.00 12.32 H new ATOM 0 HE1 TRP A 9 -8.513 3.380 3.047 1.00 44.20 H new ATOM 0 HE3 TRP A 9 -6.782 0.834 -1.364 1.00 34.13 H new ATOM 0 HZ2 TRP A 9 -5.997 2.172 3.374 1.00 3.31 H new ATOM 0 HZ3 TRP A 9 -4.721 0.177 -0.184 1.00 1.32 H new ATOM 0 HH2 TRP A 9 -4.337 0.842 2.152 1.00 14.03 H new ATOM 147 N MET A 10 -11.456 -0.054 -0.555 1.00 4.34 N ATOM 148 CA MET A 10 -12.060 -0.917 0.464 1.00 3.24 C ATOM 149 C MET A 10 -11.691 -2.383 0.234 1.00 2.34 C ATOM 150 O MET A 10 -11.459 -3.137 1.181 1.00 32.11 O ATOM 151 CB MET A 10 -13.579 -0.753 0.474 1.00 53.41 C ATOM 152 CG MET A 10 -14.064 0.630 0.893 1.00 51.13 C ATOM 153 SD MET A 10 -13.795 1.000 2.644 1.00 30.10 S ATOM 154 CE MET A 10 -12.036 1.344 2.692 1.00 42.43 C ATOM 0 H MET A 10 -12.119 0.542 -1.050 1.00 4.34 H new ATOM 0 HA MET A 10 -11.666 -0.614 1.434 1.00 3.24 H new ATOM 0 HB2 MET A 10 -13.962 -0.971 -0.523 1.00 53.41 H new ATOM 0 HB3 MET A 10 -14.007 -1.494 1.149 1.00 53.41 H new ATOM 0 HG2 MET A 10 -13.554 1.381 0.290 1.00 51.13 H new ATOM 0 HG3 MET A 10 -15.128 0.713 0.673 1.00 51.13 H new ATOM 0 HE1 MET A 10 -11.858 2.248 3.274 1.00 42.43 H new ATOM 0 HE2 MET A 10 -11.514 0.506 3.154 1.00 42.43 H new ATOM 0 HE3 MET A 10 -11.665 1.487 1.677 1.00 42.43 H new ATOM 164 N LYS A 11 -11.639 -2.776 -1.028 1.00 32.02 N ATOM 165 CA LYS A 11 -11.213 -4.113 -1.408 1.00 52.12 C ATOM 166 C LYS A 11 -9.692 -4.211 -1.376 1.00 71.10 C ATOM 167 O LYS A 11 -9.127 -5.131 -0.792 1.00 24.13 O ATOM 168 CB LYS A 11 -11.709 -4.428 -2.816 1.00 44.43 C ATOM 169 CG LYS A 11 -11.232 -5.765 -3.353 1.00 11.14 C ATOM 170 CD LYS A 11 -10.820 -5.654 -4.813 1.00 53.10 C ATOM 171 CE LYS A 11 -11.914 -5.026 -5.662 1.00 13.52 C ATOM 172 NZ LYS A 11 -11.480 -4.838 -7.069 1.00 64.20 N ATOM 0 H LYS A 11 -11.890 -2.179 -1.816 1.00 32.02 H new ATOM 0 HA LYS A 11 -11.632 -4.829 -0.701 1.00 52.12 H new ATOM 0 HB2 LYS A 11 -12.799 -4.415 -2.818 1.00 44.43 H new ATOM 0 HB3 LYS A 11 -11.380 -3.638 -3.491 1.00 44.43 H new ATOM 0 HG2 LYS A 11 -10.389 -6.118 -2.760 1.00 11.14 H new ATOM 0 HG3 LYS A 11 -12.026 -6.505 -3.251 1.00 11.14 H new ATOM 0 HD2 LYS A 11 -9.912 -5.056 -4.890 1.00 53.10 H new ATOM 0 HD3 LYS A 11 -10.583 -6.645 -5.200 1.00 53.10 H new ATOM 0 HE2 LYS A 11 -12.802 -5.658 -5.637 1.00 13.52 H new ATOM 0 HE3 LYS A 11 -12.196 -4.063 -5.237 1.00 13.52 H new ATOM 0 HZ1 LYS A 11 -12.253 -4.408 -7.616 1.00 64.20 H new ATOM 0 HZ2 LYS A 11 -10.648 -4.214 -7.095 1.00 64.20 H new ATOM 0 HZ3 LYS A 11 -11.235 -5.760 -7.483 1.00 64.20 H new ATOM 186 N ASN A 12 -9.055 -3.234 -2.010 1.00 10.41 N ATOM 187 CA ASN A 12 -7.605 -3.194 -2.187 1.00 21.31 C ATOM 188 C ASN A 12 -6.877 -3.359 -0.860 1.00 63.33 C ATOM 189 O ASN A 12 -5.946 -4.155 -0.746 1.00 52.34 O ATOM 190 CB ASN A 12 -7.213 -1.861 -2.824 1.00 31.54 C ATOM 191 CG ASN A 12 -5.790 -1.846 -3.333 1.00 24.23 C ATOM 192 OD1 ASN A 12 -4.855 -1.539 -2.599 1.00 3.40 O ATOM 193 ND2 ASN A 12 -5.623 -2.154 -4.607 1.00 3.40 N ATOM 0 H ASN A 12 -9.536 -2.435 -2.422 1.00 10.41 H new ATOM 0 HA ASN A 12 -7.315 -4.022 -2.834 1.00 21.31 H new ATOM 0 HB2 ASN A 12 -7.891 -1.646 -3.650 1.00 31.54 H new ATOM 0 HB3 ASN A 12 -7.340 -1.063 -2.092 1.00 31.54 H new ATOM 0 HD21 ASN A 12 -4.689 -2.142 -5.016 1.00 3.40 H new ATOM 0 HD22 ASN A 12 -6.428 -2.403 -5.181 1.00 3.40 H new ATOM 200 N TYR A 13 -7.322 -2.611 0.141 1.00 13.41 N ATOM 201 CA TYR A 13 -6.739 -2.667 1.474 1.00 0.22 C ATOM 202 C TYR A 13 -6.736 -4.096 2.008 1.00 52.33 C ATOM 203 O TYR A 13 -5.699 -4.610 2.421 1.00 43.33 O ATOM 204 CB TYR A 13 -7.522 -1.746 2.413 1.00 43.44 C ATOM 205 CG TYR A 13 -7.116 -1.848 3.869 1.00 11.25 C ATOM 206 CD1 TYR A 13 -5.817 -1.558 4.274 1.00 32.12 C ATOM 207 CD2 TYR A 13 -8.033 -2.239 4.837 1.00 62.23 C ATOM 208 CE1 TYR A 13 -5.447 -1.654 5.602 1.00 43.13 C ATOM 209 CE2 TYR A 13 -7.670 -2.335 6.167 1.00 31.45 C ATOM 210 CZ TYR A 13 -6.378 -2.041 6.545 1.00 4.11 C ATOM 211 OH TYR A 13 -6.013 -2.141 7.871 1.00 70.14 O ATOM 0 H TYR A 13 -8.094 -1.951 0.052 1.00 13.41 H new ATOM 0 HA TYR A 13 -5.704 -2.330 1.419 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -7.392 -0.715 2.083 1.00 43.44 H new ATOM 0 HB3 TYR A 13 -8.584 -1.977 2.327 1.00 43.44 H new ATOM 0 HD1 TYR A 13 -5.087 -1.253 3.539 1.00 32.12 H new ATOM 0 HD2 TYR A 13 -9.046 -2.472 4.545 1.00 62.23 H new ATOM 0 HE1 TYR A 13 -4.434 -1.427 5.901 1.00 43.13 H new ATOM 0 HE2 TYR A 13 -8.396 -2.639 6.907 1.00 31.45 H new ATOM 0 HH TYR A 13 -6.786 -2.424 8.403 1.00 70.14 H new ATOM 221 N GLU A 14 -7.896 -4.735 1.967 1.00 61.34 N ATOM 222 CA GLU A 14 -8.047 -6.098 2.464 1.00 53.33 C ATOM 223 C GLU A 14 -7.266 -7.097 1.616 1.00 0.34 C ATOM 224 O GLU A 14 -6.695 -8.060 2.136 1.00 35.15 O ATOM 225 CB GLU A 14 -9.525 -6.478 2.486 1.00 52.01 C ATOM 226 CG GLU A 14 -10.286 -5.870 3.648 1.00 71.24 C ATOM 227 CD GLU A 14 -9.785 -6.382 4.981 1.00 10.35 C ATOM 228 OE1 GLU A 14 -9.889 -7.604 5.223 1.00 72.31 O ATOM 229 OE2 GLU A 14 -9.273 -5.578 5.783 1.00 64.43 O ATOM 0 H GLU A 14 -8.753 -4.329 1.592 1.00 61.34 H new ATOM 0 HA GLU A 14 -7.642 -6.133 3.476 1.00 53.33 H new ATOM 0 HB2 GLU A 14 -9.988 -6.160 1.552 1.00 52.01 H new ATOM 0 HB3 GLU A 14 -9.613 -7.563 2.532 1.00 52.01 H new ATOM 0 HG2 GLU A 14 -10.190 -4.785 3.617 1.00 71.24 H new ATOM 0 HG3 GLU A 14 -11.347 -6.099 3.547 1.00 71.24 H new ATOM 236 N GLU A 15 -7.231 -6.857 0.316 1.00 72.13 N ATOM 237 CA GLU A 15 -6.568 -7.761 -0.606 1.00 33.51 C ATOM 238 C GLU A 15 -5.053 -7.670 -0.452 1.00 73.23 C ATOM 239 O GLU A 15 -4.351 -8.676 -0.520 1.00 54.13 O ATOM 240 CB GLU A 15 -6.983 -7.443 -2.043 1.00 41.41 C ATOM 241 CG GLU A 15 -7.202 -8.684 -2.891 1.00 52.44 C ATOM 242 CD GLU A 15 -8.298 -9.573 -2.330 1.00 54.34 C ATOM 243 OE1 GLU A 15 -8.026 -10.332 -1.377 1.00 52.33 O ATOM 244 OE2 GLU A 15 -9.443 -9.517 -2.837 1.00 74.41 O ATOM 0 H GLU A 15 -7.656 -6.041 -0.125 1.00 72.13 H new ATOM 0 HA GLU A 15 -6.872 -8.782 -0.373 1.00 33.51 H new ATOM 0 HB2 GLU A 15 -7.901 -6.855 -2.028 1.00 41.41 H new ATOM 0 HB3 GLU A 15 -6.215 -6.824 -2.508 1.00 41.41 H new ATOM 0 HG2 GLU A 15 -7.461 -8.387 -3.907 1.00 52.44 H new ATOM 0 HG3 GLU A 15 -6.272 -9.250 -2.952 1.00 52.44 H new ATOM 251 N LEU A 16 -4.555 -6.467 -0.196 1.00 75.44 N ATOM 252 CA LEU A 16 -3.123 -6.259 -0.037 1.00 32.13 C ATOM 253 C LEU A 16 -2.725 -6.743 1.343 1.00 3.02 C ATOM 254 O LEU A 16 -1.653 -7.308 1.539 1.00 50.03 O ATOM 255 CB LEU A 16 -2.766 -4.775 -0.218 1.00 22.14 C ATOM 256 CG LEU A 16 -1.320 -4.474 -0.649 1.00 24.42 C ATOM 257 CD1 LEU A 16 -1.191 -3.026 -1.078 1.00 63.21 C ATOM 258 CD2 LEU A 16 -0.327 -4.766 0.469 1.00 43.22 C ATOM 0 H LEU A 16 -5.120 -5.624 -0.094 1.00 75.44 H new ATOM 0 HA LEU A 16 -2.579 -6.819 -0.798 1.00 32.13 H new ATOM 0 HB2 LEU A 16 -3.441 -4.348 -0.960 1.00 22.14 H new ATOM 0 HB3 LEU A 16 -2.958 -4.259 0.723 1.00 22.14 H new ATOM 0 HG LEU A 16 -1.087 -5.127 -1.490 1.00 24.42 H new ATOM 0 HD11 LEU A 16 -0.163 -2.826 -1.380 1.00 63.21 H new ATOM 0 HD12 LEU A 16 -1.860 -2.834 -1.917 1.00 63.21 H new ATOM 0 HD13 LEU A 16 -1.457 -2.375 -0.245 1.00 63.21 H new ATOM 0 HD21 LEU A 16 0.683 -4.541 0.126 1.00 43.22 H new ATOM 0 HD22 LEU A 16 -0.562 -4.148 1.335 1.00 43.22 H new ATOM 0 HD23 LEU A 16 -0.390 -5.818 0.746 1.00 43.22 H new ATOM 270 N LYS A 17 -3.626 -6.530 2.286 1.00 2.40 N ATOM 271 CA LYS A 17 -3.480 -7.022 3.643 1.00 14.10 C ATOM 272 C LYS A 17 -3.271 -8.532 3.641 1.00 14.20 C ATOM 273 O LYS A 17 -2.432 -9.064 4.371 1.00 60.40 O ATOM 274 CB LYS A 17 -4.735 -6.661 4.428 1.00 63.04 C ATOM 275 CG LYS A 17 -4.726 -7.126 5.865 1.00 13.25 C ATOM 276 CD LYS A 17 -6.004 -6.725 6.583 1.00 44.31 C ATOM 277 CE LYS A 17 -6.035 -7.247 8.012 1.00 14.13 C ATOM 278 NZ LYS A 17 -7.261 -6.817 8.735 1.00 25.03 N ATOM 0 H LYS A 17 -4.487 -6.006 2.129 1.00 2.40 H new ATOM 0 HA LYS A 17 -2.608 -6.563 4.110 1.00 14.10 H new ATOM 0 HB2 LYS A 17 -4.862 -5.579 4.410 1.00 63.04 H new ATOM 0 HB3 LYS A 17 -5.600 -7.092 3.925 1.00 63.04 H new ATOM 0 HG2 LYS A 17 -4.612 -8.210 5.898 1.00 13.25 H new ATOM 0 HG3 LYS A 17 -3.867 -6.699 6.382 1.00 13.25 H new ATOM 0 HD2 LYS A 17 -6.091 -5.639 6.591 1.00 44.31 H new ATOM 0 HD3 LYS A 17 -6.865 -7.110 6.036 1.00 44.31 H new ATOM 0 HE2 LYS A 17 -5.983 -8.336 8.002 1.00 14.13 H new ATOM 0 HE3 LYS A 17 -5.155 -6.891 8.547 1.00 14.13 H new ATOM 0 HZ1 LYS A 17 -7.243 -7.194 9.704 1.00 25.03 H new ATOM 0 HZ2 LYS A 17 -7.298 -5.778 8.768 1.00 25.03 H new ATOM 0 HZ3 LYS A 17 -8.101 -7.178 8.239 1.00 25.03 H new ATOM 292 N SER A 18 -4.033 -9.214 2.802 1.00 32.24 N ATOM 293 CA SER A 18 -3.929 -10.654 2.669 1.00 2.11 C ATOM 294 C SER A 18 -2.673 -11.041 1.887 1.00 53.44 C ATOM 295 O SER A 18 -2.089 -12.096 2.122 1.00 3.32 O ATOM 296 CB SER A 18 -5.180 -11.202 1.983 1.00 72.35 C ATOM 297 OG SER A 18 -6.348 -10.796 2.680 1.00 53.45 O ATOM 0 H SER A 18 -4.736 -8.787 2.199 1.00 32.24 H new ATOM 0 HA SER A 18 -3.850 -11.091 3.664 1.00 2.11 H new ATOM 0 HB2 SER A 18 -5.222 -10.847 0.953 1.00 72.35 H new ATOM 0 HB3 SER A 18 -5.133 -12.290 1.943 1.00 72.35 H new ATOM 0 HG SER A 18 -6.518 -9.846 2.508 1.00 53.45 H new ATOM 303 N PHE A 19 -2.250 -10.172 0.978 1.00 61.23 N ATOM 304 CA PHE A 19 -1.073 -10.432 0.165 1.00 55.35 C ATOM 305 C PHE A 19 0.212 -10.239 0.966 1.00 73.12 C ATOM 306 O PHE A 19 1.115 -11.077 0.916 1.00 73.05 O ATOM 307 CB PHE A 19 -1.074 -9.523 -1.059 1.00 22.43 C ATOM 308 CG PHE A 19 -1.544 -10.205 -2.315 1.00 71.10 C ATOM 309 CD1 PHE A 19 -2.881 -10.528 -2.492 1.00 20.11 C ATOM 310 CD2 PHE A 19 -0.645 -10.524 -3.319 1.00 22.11 C ATOM 311 CE1 PHE A 19 -3.312 -11.152 -3.647 1.00 22.31 C ATOM 312 CE2 PHE A 19 -1.071 -11.149 -4.477 1.00 73.35 C ATOM 313 CZ PHE A 19 -2.406 -11.463 -4.641 1.00 41.00 C ATOM 0 H PHE A 19 -2.706 -9.280 0.786 1.00 61.23 H new ATOM 0 HA PHE A 19 -1.109 -11.472 -0.159 1.00 55.35 H new ATOM 0 HB2 PHE A 19 -1.713 -8.663 -0.862 1.00 22.43 H new ATOM 0 HB3 PHE A 19 -0.066 -9.141 -1.218 1.00 22.43 H new ATOM 0 HD1 PHE A 19 -3.594 -10.289 -1.717 1.00 20.11 H new ATOM 0 HD2 PHE A 19 0.400 -10.282 -3.196 1.00 22.11 H new ATOM 0 HE1 PHE A 19 -4.357 -11.396 -3.772 1.00 22.31 H new ATOM 0 HE2 PHE A 19 -0.360 -11.391 -5.253 1.00 73.35 H new ATOM 0 HZ PHE A 19 -2.740 -11.951 -5.545 1.00 41.00 H new ATOM 323 N VAL A 20 0.290 -9.141 1.708 1.00 72.05 N ATOM 324 CA VAL A 20 1.473 -8.837 2.502 1.00 70.31 C ATOM 325 C VAL A 20 1.672 -9.869 3.618 1.00 62.41 C ATOM 326 O VAL A 20 2.801 -10.202 3.965 1.00 55.12 O ATOM 327 CB VAL A 20 1.412 -7.413 3.102 1.00 44.43 C ATOM 328 CG1 VAL A 20 0.359 -7.322 4.193 1.00 71.13 C ATOM 329 CG2 VAL A 20 2.773 -6.986 3.624 1.00 53.24 C ATOM 0 H VAL A 20 -0.453 -8.446 1.776 1.00 72.05 H new ATOM 0 HA VAL A 20 2.327 -8.883 1.826 1.00 70.31 H new ATOM 0 HB VAL A 20 1.125 -6.727 2.305 1.00 44.43 H new ATOM 0 HG11 VAL A 20 0.339 -6.309 4.596 1.00 71.13 H new ATOM 0 HG12 VAL A 20 -0.618 -7.566 3.777 1.00 71.13 H new ATOM 0 HG13 VAL A 20 0.599 -8.025 4.990 1.00 71.13 H new ATOM 0 HG21 VAL A 20 2.704 -5.981 4.041 1.00 53.24 H new ATOM 0 HG22 VAL A 20 3.099 -7.679 4.400 1.00 53.24 H new ATOM 0 HG23 VAL A 20 3.494 -6.991 2.807 1.00 53.24 H new ATOM 339 N ARG A 21 0.577 -10.381 4.172 1.00 11.50 N ATOM 340 CA ARG A 21 0.667 -11.383 5.229 1.00 61.11 C ATOM 341 C ARG A 21 0.964 -12.755 4.629 1.00 73.45 C ATOM 342 O ARG A 21 1.370 -13.682 5.330 1.00 1.15 O ATOM 343 CB ARG A 21 -0.632 -11.444 6.041 1.00 62.45 C ATOM 344 CG ARG A 21 -1.774 -12.133 5.312 1.00 72.50 C ATOM 345 CD ARG A 21 -3.003 -12.284 6.190 1.00 23.04 C ATOM 346 NE ARG A 21 -4.021 -13.117 5.552 1.00 42.14 N ATOM 347 CZ ARG A 21 -5.160 -13.493 6.132 1.00 21.32 C ATOM 348 NH1 ARG A 21 -5.470 -13.075 7.354 1.00 63.34 N ATOM 349 NH2 ARG A 21 -5.995 -14.281 5.475 1.00 72.23 N ATOM 0 H ARG A 21 -0.374 -10.122 3.910 1.00 11.50 H new ATOM 0 HA ARG A 21 1.479 -11.097 5.897 1.00 61.11 H new ATOM 0 HB2 ARG A 21 -0.441 -11.968 6.977 1.00 62.45 H new ATOM 0 HB3 ARG A 21 -0.937 -10.430 6.300 1.00 62.45 H new ATOM 0 HG2 ARG A 21 -2.033 -11.560 4.422 1.00 72.50 H new ATOM 0 HG3 ARG A 21 -1.447 -13.116 4.974 1.00 72.50 H new ATOM 0 HD2 ARG A 21 -2.717 -12.725 7.145 1.00 23.04 H new ATOM 0 HD3 ARG A 21 -3.420 -11.300 6.406 1.00 23.04 H new ATOM 0 HE ARG A 21 -3.847 -13.432 4.597 1.00 42.14 H new ATOM 0 HH11 ARG A 21 -4.833 -12.459 7.859 1.00 63.34 H new ATOM 0 HH12 ARG A 21 -6.345 -13.370 7.787 1.00 63.34 H new ATOM 0 HH21 ARG A 21 -5.764 -14.596 4.533 1.00 72.23 H new ATOM 0 HH22 ARG A 21 -6.869 -14.574 5.911 1.00 72.23 H new ATOM 363 N LYS A 22 0.752 -12.873 3.327 1.00 53.41 N ATOM 364 CA LYS A 22 0.926 -14.136 2.633 1.00 0.30 C ATOM 365 C LYS A 22 2.403 -14.424 2.385 1.00 45.30 C ATOM 366 O LYS A 22 2.964 -15.345 2.976 1.00 44.32 O ATOM 367 CB LYS A 22 0.151 -14.115 1.311 1.00 21.35 C ATOM 368 CG LYS A 22 0.232 -15.407 0.515 1.00 24.31 C ATOM 369 CD LYS A 22 -0.261 -16.599 1.314 1.00 74.15 C ATOM 370 CE LYS A 22 -0.299 -17.852 0.454 1.00 41.24 C ATOM 371 NZ LYS A 22 -0.649 -19.061 1.241 1.00 22.22 N ATOM 0 H LYS A 22 0.457 -12.102 2.728 1.00 53.41 H new ATOM 0 HA LYS A 22 0.532 -14.935 3.262 1.00 0.30 H new ATOM 0 HB2 LYS A 22 -0.896 -13.897 1.521 1.00 21.35 H new ATOM 0 HB3 LYS A 22 0.529 -13.299 0.695 1.00 21.35 H new ATOM 0 HG2 LYS A 22 -0.361 -15.310 -0.395 1.00 24.31 H new ATOM 0 HG3 LYS A 22 1.263 -15.579 0.207 1.00 24.31 H new ATOM 0 HD2 LYS A 22 0.392 -16.762 2.172 1.00 74.15 H new ATOM 0 HD3 LYS A 22 -1.257 -16.392 1.706 1.00 74.15 H new ATOM 0 HE2 LYS A 22 -1.026 -17.719 -0.347 1.00 41.24 H new ATOM 0 HE3 LYS A 22 0.673 -17.996 -0.018 1.00 41.24 H new ATOM 0 HZ1 LYS A 22 -0.663 -19.891 0.614 1.00 22.22 H new ATOM 0 HZ2 LYS A 22 0.058 -19.205 1.990 1.00 22.22 H new ATOM 0 HZ3 LYS A 22 -1.588 -18.936 1.671 1.00 22.22 H new ATOM 385 N TYR A 23 3.035 -13.628 1.532 1.00 4.44 N ATOM 386 CA TYR A 23 4.431 -13.857 1.174 1.00 51.11 C ATOM 387 C TYR A 23 5.319 -12.699 1.609 1.00 73.45 C ATOM 388 O TYR A 23 6.481 -12.629 1.205 1.00 2.11 O ATOM 389 CB TYR A 23 4.573 -14.081 -0.337 1.00 32.20 C ATOM 390 CG TYR A 23 3.893 -15.338 -0.829 1.00 44.03 C ATOM 391 CD1 TYR A 23 4.287 -16.585 -0.365 1.00 12.13 C ATOM 392 CD2 TYR A 23 2.858 -15.278 -1.756 1.00 34.30 C ATOM 393 CE1 TYR A 23 3.667 -17.738 -0.804 1.00 24.42 C ATOM 394 CE2 TYR A 23 2.235 -16.429 -2.201 1.00 54.41 C ATOM 395 CZ TYR A 23 2.643 -17.654 -1.720 1.00 54.15 C ATOM 396 OH TYR A 23 2.017 -18.800 -2.149 1.00 61.02 O ATOM 0 H TYR A 23 2.607 -12.822 1.077 1.00 4.44 H new ATOM 0 HA TYR A 23 4.757 -14.753 1.701 1.00 51.11 H new ATOM 0 HB2 TYR A 23 4.156 -13.223 -0.864 1.00 32.20 H new ATOM 0 HB3 TYR A 23 5.632 -14.128 -0.591 1.00 32.20 H new ATOM 0 HD1 TYR A 23 5.092 -16.655 0.352 1.00 12.13 H new ATOM 0 HD2 TYR A 23 2.536 -14.319 -2.134 1.00 34.30 H new ATOM 0 HE1 TYR A 23 3.984 -18.701 -0.431 1.00 24.42 H new ATOM 0 HE2 TYR A 23 1.433 -16.368 -2.922 1.00 54.41 H new ATOM 0 HH TYR A 23 1.316 -18.568 -2.793 1.00 61.02 H new ATOM 406 N ARG A 24 4.774 -11.821 2.455 1.00 53.44 N ATOM 407 CA ARG A 24 5.485 -10.627 2.921 1.00 42.03 C ATOM 408 C ARG A 24 5.813 -9.705 1.754 1.00 43.44 C ATOM 409 O ARG A 24 6.881 -9.811 1.148 1.00 70.33 O ATOM 410 CB ARG A 24 6.765 -10.992 3.682 1.00 24.43 C ATOM 411 CG ARG A 24 6.520 -11.734 4.986 1.00 72.12 C ATOM 412 CD ARG A 24 5.712 -10.899 5.967 1.00 10.14 C ATOM 413 NE ARG A 24 5.721 -11.474 7.313 1.00 72.41 N ATOM 414 CZ ARG A 24 5.860 -10.752 8.427 1.00 0.32 C ATOM 415 NH1 ARG A 24 5.998 -9.433 8.360 1.00 30.11 N ATOM 416 NH2 ARG A 24 5.868 -11.347 9.613 1.00 43.11 N ATOM 0 H ARG A 24 3.832 -11.917 2.835 1.00 53.44 H new ATOM 0 HA ARG A 24 4.823 -10.103 3.610 1.00 42.03 H new ATOM 0 HB2 ARG A 24 7.395 -11.607 3.039 1.00 24.43 H new ATOM 0 HB3 ARG A 24 7.322 -10.079 3.895 1.00 24.43 H new ATOM 0 HG2 ARG A 24 5.992 -12.665 4.781 1.00 72.12 H new ATOM 0 HG3 ARG A 24 7.475 -12.002 5.437 1.00 72.12 H new ATOM 0 HD2 ARG A 24 6.117 -9.888 6.002 1.00 10.14 H new ATOM 0 HD3 ARG A 24 4.684 -10.819 5.614 1.00 10.14 H new ATOM 0 HE ARG A 24 5.615 -12.484 7.405 1.00 72.41 H new ATOM 0 HH11 ARG A 24 5.998 -8.966 7.453 1.00 30.11 H new ATOM 0 HH12 ARG A 24 6.104 -8.887 9.215 1.00 30.11 H new ATOM 0 HH21 ARG A 24 5.768 -12.360 9.676 1.00 43.11 H new ATOM 0 HH22 ARG A 24 5.975 -10.791 10.462 1.00 43.11 H new ATOM 430 N ARG A 25 4.869 -8.812 1.441 1.00 41.12 N ATOM 431 CA ARG A 25 4.993 -7.890 0.314 1.00 43.13 C ATOM 432 C ARG A 25 4.870 -8.674 -0.999 1.00 12.42 C ATOM 433 O ARG A 25 4.923 -9.903 -1.002 1.00 51.33 O ATOM 434 CB ARG A 25 6.326 -7.123 0.408 1.00 40.44 C ATOM 435 CG ARG A 25 6.423 -5.856 -0.428 1.00 12.33 C ATOM 436 CD ARG A 25 7.117 -6.109 -1.753 1.00 55.15 C ATOM 437 NE ARG A 25 7.791 -4.911 -2.255 1.00 35.35 N ATOM 438 CZ ARG A 25 8.127 -4.708 -3.532 1.00 55.11 C ATOM 439 NH1 ARG A 25 7.740 -5.558 -4.476 1.00 1.31 N ATOM 440 NH2 ARG A 25 8.829 -3.631 -3.858 1.00 11.43 N ATOM 0 H ARG A 25 3.999 -8.710 1.963 1.00 41.12 H new ATOM 0 HA ARG A 25 4.191 -7.152 0.341 1.00 43.13 H new ATOM 0 HB2 ARG A 25 6.499 -6.861 1.452 1.00 40.44 H new ATOM 0 HB3 ARG A 25 7.131 -7.794 0.110 1.00 40.44 H new ATOM 0 HG2 ARG A 25 5.423 -5.463 -0.610 1.00 12.33 H new ATOM 0 HG3 ARG A 25 6.968 -5.094 0.129 1.00 12.33 H new ATOM 0 HD2 ARG A 25 7.845 -6.912 -1.634 1.00 55.15 H new ATOM 0 HD3 ARG A 25 6.386 -6.448 -2.487 1.00 55.15 H new ATOM 0 HE ARG A 25 8.020 -4.179 -1.582 1.00 35.35 H new ATOM 0 HH11 ARG A 25 7.181 -6.375 -4.229 1.00 1.31 H new ATOM 0 HH12 ARG A 25 8.002 -5.394 -5.448 1.00 1.31 H new ATOM 0 HH21 ARG A 25 9.108 -2.966 -3.136 1.00 11.43 H new ATOM 0 HH22 ARG A 25 9.090 -3.468 -4.830 1.00 11.43 H new ATOM 454 N PHE A 26 4.675 -7.976 -2.102 1.00 12.34 N ATOM 455 CA PHE A 26 4.540 -8.634 -3.395 1.00 73.24 C ATOM 456 C PHE A 26 5.714 -8.297 -4.315 1.00 14.21 C ATOM 457 O PHE A 26 5.675 -7.326 -5.064 1.00 74.33 O ATOM 458 CB PHE A 26 3.182 -8.312 -4.054 1.00 11.54 C ATOM 459 CG PHE A 26 2.764 -6.858 -4.036 1.00 50.25 C ATOM 460 CD1 PHE A 26 2.198 -6.296 -2.898 1.00 41.14 C ATOM 461 CD2 PHE A 26 2.902 -6.065 -5.167 1.00 43.35 C ATOM 462 CE1 PHE A 26 1.783 -4.975 -2.890 1.00 61.13 C ATOM 463 CE2 PHE A 26 2.493 -4.742 -5.161 1.00 55.12 C ATOM 464 CZ PHE A 26 1.932 -4.199 -4.021 1.00 71.42 C ATOM 0 H PHE A 26 4.606 -6.959 -2.133 1.00 12.34 H new ATOM 0 HA PHE A 26 4.564 -9.710 -3.222 1.00 73.24 H new ATOM 0 HB2 PHE A 26 3.215 -8.647 -5.091 1.00 11.54 H new ATOM 0 HB3 PHE A 26 2.410 -8.898 -3.554 1.00 11.54 H new ATOM 0 HD1 PHE A 26 2.080 -6.897 -2.009 1.00 41.14 H new ATOM 0 HD2 PHE A 26 3.334 -6.485 -6.063 1.00 43.35 H new ATOM 0 HE1 PHE A 26 1.343 -4.552 -1.999 1.00 61.13 H new ATOM 0 HE2 PHE A 26 2.612 -4.135 -6.046 1.00 55.12 H new ATOM 0 HZ PHE A 26 1.610 -3.168 -4.015 1.00 71.42 H new ATOM 557 N ASN A 33 -4.080 -5.155 -10.242 1.00 51.04 N ATOM 558 CA ASN A 33 -4.485 -3.921 -9.579 1.00 72.34 C ATOM 559 C ASN A 33 -3.483 -3.506 -8.511 1.00 63.50 C ATOM 560 O ASN A 33 -3.058 -2.352 -8.478 1.00 72.15 O ATOM 561 CB ASN A 33 -5.883 -4.057 -8.968 1.00 64.41 C ATOM 562 CG ASN A 33 -6.980 -4.089 -10.016 1.00 34.14 C ATOM 563 OD1 ASN A 33 -6.842 -3.524 -11.102 1.00 32.44 O ATOM 564 ND2 ASN A 33 -8.081 -4.743 -9.696 1.00 23.35 N ATOM 0 HA ASN A 33 -4.512 -3.141 -10.340 1.00 72.34 H new ATOM 0 HB2 ASN A 33 -5.928 -4.969 -8.373 1.00 64.41 H new ATOM 0 HB3 ASN A 33 -6.060 -3.224 -8.288 1.00 64.41 H new ATOM 0 HD21 ASN A 33 -8.855 -4.793 -10.358 1.00 23.35 H new ATOM 0 HD22 ASN A 33 -8.158 -5.198 -8.786 1.00 23.35 H new ATOM 571 N LEU A 34 -3.101 -4.444 -7.646 1.00 35.13 N ATOM 572 CA LEU A 34 -2.122 -4.163 -6.593 1.00 24.32 C ATOM 573 C LEU A 34 -0.804 -3.684 -7.185 1.00 74.13 C ATOM 574 O LEU A 34 -0.191 -2.744 -6.678 1.00 12.31 O ATOM 575 CB LEU A 34 -1.874 -5.401 -5.731 1.00 15.01 C ATOM 576 CG LEU A 34 -3.058 -5.854 -4.874 1.00 32.40 C ATOM 577 CD1 LEU A 34 -2.698 -7.107 -4.092 1.00 61.54 C ATOM 578 CD2 LEU A 34 -3.489 -4.746 -3.926 1.00 74.12 C ATOM 0 H LEU A 34 -3.452 -5.402 -7.652 1.00 35.13 H new ATOM 0 HA LEU A 34 -2.536 -3.372 -5.967 1.00 24.32 H new ATOM 0 HB2 LEU A 34 -1.584 -6.225 -6.383 1.00 15.01 H new ATOM 0 HB3 LEU A 34 -1.027 -5.201 -5.074 1.00 15.01 H new ATOM 0 HG LEU A 34 -3.892 -6.084 -5.537 1.00 32.40 H new ATOM 0 HD11 LEU A 34 -3.551 -7.416 -3.488 1.00 61.54 H new ATOM 0 HD12 LEU A 34 -2.436 -7.906 -4.786 1.00 61.54 H new ATOM 0 HD13 LEU A 34 -1.849 -6.898 -3.441 1.00 61.54 H new ATOM 0 HD21 LEU A 34 -4.332 -5.088 -3.326 1.00 74.12 H new ATOM 0 HD22 LEU A 34 -2.659 -4.485 -3.270 1.00 74.12 H new ATOM 0 HD23 LEU A 34 -3.786 -3.869 -4.502 1.00 74.12 H new ATOM 590 N GLY A 35 -0.375 -4.337 -8.258 1.00 33.33 N ATOM 591 CA GLY A 35 0.840 -3.936 -8.943 1.00 20.34 C ATOM 592 C GLY A 35 0.777 -2.499 -9.412 1.00 25.14 C ATOM 593 O GLY A 35 1.737 -1.743 -9.258 1.00 74.34 O ATOM 0 H GLY A 35 -0.849 -5.141 -8.668 1.00 33.33 H new ATOM 0 HA2 GLY A 35 1.692 -4.062 -8.275 1.00 20.34 H new ATOM 0 HA3 GLY A 35 1.007 -4.590 -9.799 1.00 20.34 H new ATOM 597 N GLY A 36 -0.366 -2.118 -9.964 1.00 63.54 N ATOM 598 CA GLY A 36 -0.559 -0.751 -10.405 1.00 23.01 C ATOM 599 C GLY A 36 -0.653 0.202 -9.234 1.00 61.51 C ATOM 600 O GLY A 36 -0.106 1.304 -9.278 1.00 65.13 O ATOM 0 H GLY A 36 -1.166 -2.733 -10.115 1.00 63.54 H new ATOM 0 HA2 GLY A 36 0.268 -0.456 -11.050 1.00 23.01 H new ATOM 0 HA3 GLY A 36 -1.468 -0.685 -11.003 1.00 23.01 H new ATOM 604 N TRP A 37 -1.341 -0.243 -8.185 1.00 73.43 N ATOM 605 CA TRP A 37 -1.453 0.517 -6.947 1.00 54.11 C ATOM 606 C TRP A 37 -0.063 0.860 -6.435 1.00 42.00 C ATOM 607 O TRP A 37 0.234 2.014 -6.111 1.00 44.24 O ATOM 608 CB TRP A 37 -2.196 -0.309 -5.895 1.00 64.34 C ATOM 609 CG TRP A 37 -2.909 0.540 -4.896 1.00 53.05 C ATOM 610 CD1 TRP A 37 -4.083 1.202 -5.091 1.00 50.11 C ATOM 611 CD2 TRP A 37 -2.498 0.827 -3.555 1.00 14.52 C ATOM 612 NE1 TRP A 37 -4.424 1.894 -3.961 1.00 50.14 N ATOM 613 CE2 TRP A 37 -3.471 1.676 -2.999 1.00 62.01 C ATOM 614 CE3 TRP A 37 -1.404 0.453 -2.769 1.00 30.44 C ATOM 615 CZ2 TRP A 37 -3.383 2.156 -1.696 1.00 0.33 C ATOM 616 CZ3 TRP A 37 -1.318 0.929 -1.475 1.00 41.21 C ATOM 617 CH2 TRP A 37 -2.301 1.772 -0.949 1.00 11.03 C ATOM 0 H TRP A 37 -1.833 -1.136 -8.171 1.00 73.43 H new ATOM 0 HA TRP A 37 -2.008 1.435 -7.139 1.00 54.11 H new ATOM 0 HB2 TRP A 37 -2.915 -0.960 -6.392 1.00 64.34 H new ATOM 0 HB3 TRP A 37 -1.486 -0.954 -5.377 1.00 64.34 H new ATOM 0 HD1 TRP A 37 -4.660 1.183 -6.004 1.00 50.11 H new ATOM 0 HE1 TRP A 37 -5.253 2.478 -3.852 1.00 50.14 H new ATOM 0 HE3 TRP A 37 -0.639 -0.197 -3.167 1.00 30.44 H new ATOM 0 HZ2 TRP A 37 -4.141 2.808 -1.288 1.00 0.33 H new ATOM 0 HZ3 TRP A 37 -0.477 0.645 -0.860 1.00 41.21 H new ATOM 0 HH2 TRP A 37 -2.206 2.128 0.066 1.00 11.03 H new ATOM 628 N CYS A 38 0.788 -0.159 -6.387 1.00 2.43 N ATOM 629 CA CYS A 38 2.162 0.007 -5.958 1.00 52.22 C ATOM 630 C CYS A 38 2.926 0.913 -6.919 1.00 74.44 C ATOM 631 O CYS A 38 3.531 1.886 -6.493 1.00 62.54 O ATOM 632 CB CYS A 38 2.854 -1.353 -5.860 1.00 44.32 C ATOM 633 SG CYS A 38 4.562 -1.285 -5.268 1.00 14.02 S ATOM 0 H CYS A 38 0.542 -1.115 -6.644 1.00 2.43 H new ATOM 0 HA CYS A 38 2.156 0.475 -4.974 1.00 52.22 H new ATOM 0 HB2 CYS A 38 2.277 -1.993 -5.193 1.00 44.32 H new ATOM 0 HB3 CYS A 38 2.842 -1.824 -6.843 1.00 44.32 H new ATOM 0 HG CYS A 38 5.053 -2.488 -5.221 1.00 14.02 H new ATOM 639 N HIS A 39 2.864 0.607 -8.215 1.00 12.00 N ATOM 640 CA HIS A 39 3.645 1.328 -9.226 1.00 12.32 C ATOM 641 C HIS A 39 3.444 2.835 -9.147 1.00 44.34 C ATOM 642 O HIS A 39 4.408 3.600 -9.209 1.00 20.10 O ATOM 643 CB HIS A 39 3.302 0.840 -10.635 1.00 43.24 C ATOM 644 CG HIS A 39 4.051 -0.389 -11.040 1.00 52.33 C ATOM 645 ND1 HIS A 39 3.474 -1.436 -11.722 1.00 25.24 N ATOM 646 CD2 HIS A 39 5.352 -0.723 -10.876 1.00 4.01 C ATOM 647 CE1 HIS A 39 4.386 -2.360 -11.957 1.00 23.14 C ATOM 648 NE2 HIS A 39 5.534 -1.951 -11.456 1.00 15.20 N ATOM 0 H HIS A 39 2.279 -0.138 -8.593 1.00 12.00 H new ATOM 0 HA HIS A 39 4.693 1.116 -9.014 1.00 12.32 H new ATOM 0 HB2 HIS A 39 2.232 0.639 -10.691 1.00 43.24 H new ATOM 0 HB3 HIS A 39 3.514 1.636 -11.348 1.00 43.24 H new ATOM 0 HD2 HIS A 39 6.107 -0.131 -10.380 1.00 4.01 H new ATOM 0 HE1 HIS A 39 4.220 -3.294 -12.473 1.00 23.14 H new ATOM 0 HE2 HIS A 39 6.414 -2.465 -11.494 1.00 15.20 H new ATOM 657 N THR A 40 2.206 3.261 -9.005 1.00 62.43 N ATOM 658 CA THR A 40 1.905 4.678 -8.922 1.00 73.14 C ATOM 659 C THR A 40 2.381 5.270 -7.592 1.00 31.22 C ATOM 660 O THR A 40 3.007 6.330 -7.554 1.00 31.23 O ATOM 661 CB THR A 40 0.391 4.920 -9.087 1.00 62.30 C ATOM 662 OG1 THR A 40 -0.061 4.321 -10.309 1.00 14.21 O ATOM 663 CG2 THR A 40 0.063 6.406 -9.094 1.00 22.41 C ATOM 0 H THR A 40 1.392 2.649 -8.945 1.00 62.43 H new ATOM 0 HA THR A 40 2.438 5.176 -9.732 1.00 73.14 H new ATOM 0 HB THR A 40 -0.120 4.465 -8.238 1.00 62.30 H new ATOM 0 HG1 THR A 40 -0.139 3.352 -10.189 1.00 14.21 H new ATOM 0 HG21 THR A 40 -1.012 6.541 -9.212 1.00 22.41 H new ATOM 0 HG22 THR A 40 0.384 6.854 -8.153 1.00 22.41 H new ATOM 0 HG23 THR A 40 0.582 6.889 -9.922 1.00 22.41 H new ATOM 671 N GLN A 41 2.104 4.568 -6.505 1.00 72.44 N ATOM 672 CA GLN A 41 2.342 5.108 -5.176 1.00 41.05 C ATOM 673 C GLN A 41 3.764 4.878 -4.663 1.00 42.44 C ATOM 674 O GLN A 41 4.176 5.502 -3.685 1.00 55.01 O ATOM 675 CB GLN A 41 1.294 4.579 -4.219 1.00 62.44 C ATOM 676 CG GLN A 41 -0.016 5.318 -4.412 1.00 24.45 C ATOM 677 CD GLN A 41 -1.192 4.613 -3.812 1.00 42.21 C ATOM 678 OE1 GLN A 41 -1.564 4.849 -2.663 1.00 43.11 O ATOM 679 NE2 GLN A 41 -1.788 3.741 -4.595 1.00 41.45 N ATOM 0 H GLN A 41 1.715 3.625 -6.516 1.00 72.44 H new ATOM 0 HA GLN A 41 2.249 6.192 -5.242 1.00 41.05 H new ATOM 0 HB2 GLN A 41 1.145 3.512 -4.385 1.00 62.44 H new ATOM 0 HB3 GLN A 41 1.638 4.697 -3.191 1.00 62.44 H new ATOM 0 HG2 GLN A 41 0.067 6.311 -3.970 1.00 24.45 H new ATOM 0 HG3 GLN A 41 -0.192 5.458 -5.479 1.00 24.45 H new ATOM 0 HE21 GLN A 41 -1.439 3.583 -5.540 1.00 41.45 H new ATOM 0 HE22 GLN A 41 -2.599 3.223 -4.257 1.00 41.45 H new ATOM 688 N ARG A 42 4.530 4.019 -5.331 1.00 3.34 N ATOM 689 CA ARG A 42 5.941 3.840 -4.984 1.00 22.23 C ATOM 690 C ARG A 42 6.749 5.044 -5.454 1.00 43.21 C ATOM 691 O ARG A 42 7.947 5.148 -5.199 1.00 24.24 O ATOM 692 CB ARG A 42 6.509 2.526 -5.557 1.00 1.31 C ATOM 693 CG ARG A 42 6.368 2.366 -7.064 1.00 71.04 C ATOM 694 CD ARG A 42 7.487 3.050 -7.832 1.00 71.22 C ATOM 695 NE ARG A 42 7.195 3.113 -9.262 1.00 23.31 N ATOM 696 CZ ARG A 42 7.990 2.623 -10.213 1.00 1.32 C ATOM 697 NH1 ARG A 42 9.088 1.951 -9.884 1.00 43.52 N ATOM 698 NH2 ARG A 42 7.663 2.776 -11.490 1.00 72.04 N ATOM 0 H ARG A 42 4.205 3.442 -6.106 1.00 3.34 H new ATOM 0 HA ARG A 42 6.018 3.769 -3.899 1.00 22.23 H new ATOM 0 HB2 ARG A 42 7.566 2.461 -5.297 1.00 1.31 H new ATOM 0 HB3 ARG A 42 6.009 1.689 -5.070 1.00 1.31 H new ATOM 0 HG2 ARG A 42 6.357 1.305 -7.313 1.00 71.04 H new ATOM 0 HG3 ARG A 42 5.410 2.778 -7.381 1.00 71.04 H new ATOM 0 HD2 ARG A 42 7.632 4.058 -7.445 1.00 71.22 H new ATOM 0 HD3 ARG A 42 8.421 2.510 -7.674 1.00 71.22 H new ATOM 0 HE ARG A 42 6.326 3.561 -9.552 1.00 23.31 H new ATOM 0 HH11 ARG A 42 9.324 1.809 -8.902 1.00 43.52 H new ATOM 0 HH12 ARG A 42 9.695 1.577 -10.614 1.00 43.52 H new ATOM 0 HH21 ARG A 42 6.805 3.267 -11.741 1.00 72.04 H new ATOM 0 HH22 ARG A 42 8.269 2.402 -12.220 1.00 72.04 H new ATOM 712 N LYS A 43 6.076 5.945 -6.149 1.00 63.31 N ATOM 713 CA LYS A 43 6.654 7.220 -6.527 1.00 31.11 C ATOM 714 C LYS A 43 6.309 8.258 -5.460 1.00 21.51 C ATOM 715 O LYS A 43 7.181 8.968 -4.957 1.00 53.13 O ATOM 716 CB LYS A 43 6.117 7.635 -7.907 1.00 41.54 C ATOM 717 CG LYS A 43 6.698 8.924 -8.472 1.00 21.43 C ATOM 718 CD LYS A 43 5.927 10.150 -8.006 1.00 10.43 C ATOM 719 CE LYS A 43 5.531 11.033 -9.178 1.00 33.43 C ATOM 720 NZ LYS A 43 6.713 11.581 -9.893 1.00 35.03 N ATOM 0 H LYS A 43 5.116 5.812 -6.466 1.00 63.31 H new ATOM 0 HA LYS A 43 7.739 7.142 -6.596 1.00 31.11 H new ATOM 0 HB2 LYS A 43 6.313 6.828 -8.613 1.00 41.54 H new ATOM 0 HB3 LYS A 43 5.034 7.743 -7.840 1.00 41.54 H new ATOM 0 HG2 LYS A 43 7.741 9.015 -8.169 1.00 21.43 H new ATOM 0 HG3 LYS A 43 6.685 8.880 -9.561 1.00 21.43 H new ATOM 0 HD2 LYS A 43 5.033 9.837 -7.466 1.00 10.43 H new ATOM 0 HD3 LYS A 43 6.537 10.722 -7.307 1.00 10.43 H new ATOM 0 HE2 LYS A 43 4.922 10.457 -9.875 1.00 33.43 H new ATOM 0 HE3 LYS A 43 4.913 11.855 -8.818 1.00 33.43 H new ATOM 0 HZ1 LYS A 43 6.400 12.281 -10.596 1.00 35.03 H new ATOM 0 HZ2 LYS A 43 7.351 12.037 -9.210 1.00 35.03 H new ATOM 0 HZ3 LYS A 43 7.216 10.809 -10.374 1.00 35.03 H new ATOM 734 N MET A 44 5.033 8.293 -5.084 1.00 44.43 N ATOM 735 CA MET A 44 4.514 9.293 -4.151 1.00 5.20 C ATOM 736 C MET A 44 5.115 9.117 -2.764 1.00 70.43 C ATOM 737 O MET A 44 5.229 10.079 -2.004 1.00 51.23 O ATOM 738 CB MET A 44 2.991 9.179 -4.052 1.00 54.31 C ATOM 739 CG MET A 44 2.301 8.982 -5.391 1.00 75.21 C ATOM 740 SD MET A 44 2.607 10.333 -6.540 1.00 13.20 S ATOM 741 CE MET A 44 2.131 9.550 -8.076 1.00 3.32 C ATOM 0 H MET A 44 4.331 7.632 -5.416 1.00 44.43 H new ATOM 0 HA MET A 44 4.790 10.276 -4.532 1.00 5.20 H new ATOM 0 HB2 MET A 44 2.741 8.343 -3.399 1.00 54.31 H new ATOM 0 HB3 MET A 44 2.599 10.080 -3.581 1.00 54.31 H new ATOM 0 HG2 MET A 44 2.643 8.048 -5.837 1.00 75.21 H new ATOM 0 HG3 MET A 44 1.227 8.884 -5.230 1.00 75.21 H new ATOM 0 HE1 MET A 44 2.106 10.295 -8.872 1.00 3.32 H new ATOM 0 HE2 MET A 44 2.853 8.774 -8.328 1.00 3.32 H new ATOM 0 HE3 MET A 44 1.143 9.104 -7.966 1.00 3.32 H new ATOM 751 N ARG A 45 5.478 7.880 -2.439 1.00 74.45 N ATOM 752 CA ARG A 45 6.034 7.546 -1.128 1.00 3.14 C ATOM 753 C ARG A 45 7.213 8.451 -0.772 1.00 74.23 C ATOM 754 O ARG A 45 7.264 9.031 0.310 1.00 31.40 O ATOM 755 CB ARG A 45 6.489 6.077 -1.107 1.00 50.23 C ATOM 756 CG ARG A 45 7.535 5.762 -2.169 1.00 60.51 C ATOM 757 CD ARG A 45 8.277 4.457 -1.924 1.00 23.22 C ATOM 758 NE ARG A 45 9.249 4.209 -2.995 1.00 21.22 N ATOM 759 CZ ARG A 45 10.503 3.791 -2.810 1.00 51.03 C ATOM 760 NH1 ARG A 45 10.942 3.492 -1.597 1.00 43.25 N ATOM 761 NH2 ARG A 45 11.316 3.659 -3.849 1.00 22.40 N ATOM 0 H ARG A 45 5.397 7.084 -3.071 1.00 74.45 H new ATOM 0 HA ARG A 45 5.250 7.700 -0.387 1.00 3.14 H new ATOM 0 HB2 ARG A 45 6.896 5.843 -0.123 1.00 50.23 H new ATOM 0 HB3 ARG A 45 5.623 5.432 -1.256 1.00 50.23 H new ATOM 0 HG2 ARG A 45 7.049 5.717 -3.144 1.00 60.51 H new ATOM 0 HG3 ARG A 45 8.256 6.578 -2.210 1.00 60.51 H new ATOM 0 HD2 ARG A 45 8.789 4.498 -0.963 1.00 23.22 H new ATOM 0 HD3 ARG A 45 7.566 3.632 -1.872 1.00 23.22 H new ATOM 0 HE ARG A 45 8.943 4.368 -3.955 1.00 21.22 H new ATOM 0 HH11 ARG A 45 10.320 3.580 -0.793 1.00 43.25 H new ATOM 0 HH12 ARG A 45 11.902 3.173 -1.466 1.00 43.25 H new ATOM 0 HH21 ARG A 45 10.983 3.877 -4.788 1.00 22.40 H new ATOM 0 HH22 ARG A 45 12.275 3.340 -3.709 1.00 22.40 H new ATOM 775 N LYS A 46 8.144 8.579 -1.703 1.00 62.55 N ATOM 776 CA LYS A 46 9.367 9.327 -1.475 1.00 4.00 C ATOM 777 C LYS A 46 9.111 10.812 -1.684 1.00 61.33 C ATOM 778 O LYS A 46 9.551 11.650 -0.898 1.00 23.12 O ATOM 779 CB LYS A 46 10.465 8.809 -2.418 1.00 71.33 C ATOM 780 CG LYS A 46 11.831 9.439 -2.199 1.00 33.04 C ATOM 781 CD LYS A 46 11.971 10.762 -2.933 1.00 1.51 C ATOM 782 CE LYS A 46 13.219 11.502 -2.501 1.00 61.02 C ATOM 783 NZ LYS A 46 14.461 10.736 -2.809 1.00 42.15 N ATOM 0 H LYS A 46 8.073 8.169 -2.634 1.00 62.55 H new ATOM 0 HA LYS A 46 9.703 9.187 -0.447 1.00 4.00 H new ATOM 0 HB2 LYS A 46 10.553 7.729 -2.295 1.00 71.33 H new ATOM 0 HB3 LYS A 46 10.157 8.989 -3.448 1.00 71.33 H new ATOM 0 HG2 LYS A 46 11.991 9.597 -1.132 1.00 33.04 H new ATOM 0 HG3 LYS A 46 12.606 8.752 -2.539 1.00 33.04 H new ATOM 0 HD2 LYS A 46 12.006 10.582 -4.007 1.00 1.51 H new ATOM 0 HD3 LYS A 46 11.094 11.381 -2.742 1.00 1.51 H new ATOM 0 HE2 LYS A 46 13.257 12.470 -3.001 1.00 61.02 H new ATOM 0 HE3 LYS A 46 13.171 11.698 -1.430 1.00 61.02 H new ATOM 0 HZ1 LYS A 46 15.292 11.301 -2.543 1.00 42.15 H new ATOM 0 HZ2 LYS A 46 14.462 9.845 -2.272 1.00 42.15 H new ATOM 0 HZ3 LYS A 46 14.496 10.527 -3.827 1.00 42.15 H new ATOM 797 N GLN A 47 8.384 11.119 -2.750 1.00 34.52 N ATOM 798 CA GLN A 47 8.043 12.493 -3.107 1.00 73.31 C ATOM 799 C GLN A 47 7.222 13.176 -2.009 1.00 62.44 C ATOM 800 O GLN A 47 7.126 14.404 -1.964 1.00 0.31 O ATOM 801 CB GLN A 47 7.267 12.505 -4.427 1.00 34.30 C ATOM 802 CG GLN A 47 7.983 11.793 -5.571 1.00 21.13 C ATOM 803 CD GLN A 47 9.307 12.426 -5.972 1.00 70.51 C ATOM 804 OE1 GLN A 47 9.998 13.047 -5.163 1.00 32.32 O ATOM 805 NE2 GLN A 47 9.680 12.244 -7.228 1.00 32.11 N ATOM 0 H GLN A 47 8.012 10.421 -3.395 1.00 34.52 H new ATOM 0 HA GLN A 47 8.972 13.052 -3.221 1.00 73.31 H new ATOM 0 HB2 GLN A 47 6.296 12.035 -4.271 1.00 34.30 H new ATOM 0 HB3 GLN A 47 7.078 13.539 -4.717 1.00 34.30 H new ATOM 0 HG2 GLN A 47 8.162 10.757 -5.283 1.00 21.13 H new ATOM 0 HG3 GLN A 47 7.325 11.774 -6.440 1.00 21.13 H new ATOM 0 HE21 GLN A 47 9.080 11.724 -7.868 1.00 32.11 H new ATOM 0 HE22 GLN A 47 10.568 12.624 -7.557 1.00 32.11 H new ATOM 814 N GLY A 48 6.638 12.377 -1.123 1.00 71.32 N ATOM 815 CA GLY A 48 5.836 12.920 -0.046 1.00 51.22 C ATOM 816 C GLY A 48 4.446 13.280 -0.517 1.00 62.22 C ATOM 817 O GLY A 48 3.865 14.270 -0.075 1.00 75.15 O ATOM 0 H GLY A 48 6.707 11.359 -1.133 1.00 71.32 H new ATOM 0 HA2 GLY A 48 5.770 12.192 0.763 1.00 51.22 H new ATOM 0 HA3 GLY A 48 6.324 13.805 0.361 1.00 51.22 H new ATOM 821 N LYS A 49 3.915 12.470 -1.424 1.00 71.50 N ATOM 822 CA LYS A 49 2.609 12.730 -2.013 1.00 43.23 C ATOM 823 C LYS A 49 1.595 11.729 -1.493 1.00 63.31 C ATOM 824 O LYS A 49 0.394 11.866 -1.718 1.00 15.33 O ATOM 825 CB LYS A 49 2.683 12.643 -3.541 1.00 51.24 C ATOM 826 CG LYS A 49 3.718 13.564 -4.184 1.00 21.42 C ATOM 827 CD LYS A 49 3.236 15.009 -4.299 1.00 35.10 C ATOM 828 CE LYS A 49 3.144 15.701 -2.947 1.00 20.41 C ATOM 829 NZ LYS A 49 2.769 17.131 -3.079 1.00 23.42 N ATOM 0 H LYS A 49 4.371 11.625 -1.768 1.00 71.50 H new ATOM 0 HA LYS A 49 2.298 13.736 -1.732 1.00 43.23 H new ATOM 0 HB2 LYS A 49 2.908 11.614 -3.822 1.00 51.24 H new ATOM 0 HB3 LYS A 49 1.702 12.879 -3.953 1.00 51.24 H new ATOM 0 HG2 LYS A 49 4.636 13.538 -3.596 1.00 21.42 H new ATOM 0 HG3 LYS A 49 3.965 13.188 -5.177 1.00 21.42 H new ATOM 0 HD2 LYS A 49 3.917 15.566 -4.943 1.00 35.10 H new ATOM 0 HD3 LYS A 49 2.258 15.025 -4.779 1.00 35.10 H new ATOM 0 HE2 LYS A 49 2.408 15.189 -2.327 1.00 20.41 H new ATOM 0 HE3 LYS A 49 4.103 15.623 -2.434 1.00 20.41 H new ATOM 0 HZ1 LYS A 49 2.717 17.565 -2.135 1.00 23.42 H new ATOM 0 HZ2 LYS A 49 3.484 17.626 -3.649 1.00 23.42 H new ATOM 0 HZ3 LYS A 49 1.842 17.205 -3.545 1.00 23.42 H new ATOM 843 N LEU A 50 2.094 10.713 -0.804 1.00 13.24 N ATOM 844 CA LEU A 50 1.243 9.679 -0.249 1.00 3.40 C ATOM 845 C LEU A 50 0.505 10.177 0.990 1.00 74.11 C ATOM 846 O LEU A 50 1.055 10.939 1.787 1.00 11.54 O ATOM 847 CB LEU A 50 2.080 8.447 0.108 1.00 11.32 C ATOM 848 CG LEU A 50 2.243 7.415 -1.005 1.00 1.44 C ATOM 849 CD1 LEU A 50 2.975 6.191 -0.487 1.00 40.51 C ATOM 850 CD2 LEU A 50 0.894 7.022 -1.567 1.00 10.21 C ATOM 0 H LEU A 50 3.089 10.585 -0.617 1.00 13.24 H new ATOM 0 HA LEU A 50 0.503 9.411 -1.003 1.00 3.40 H new ATOM 0 HB2 LEU A 50 3.070 8.780 0.418 1.00 11.32 H new ATOM 0 HB3 LEU A 50 1.625 7.958 0.969 1.00 11.32 H new ATOM 0 HG LEU A 50 2.833 7.862 -1.805 1.00 1.44 H new ATOM 0 HD11 LEU A 50 3.084 5.464 -1.292 1.00 40.51 H new ATOM 0 HD12 LEU A 50 3.961 6.483 -0.126 1.00 40.51 H new ATOM 0 HD13 LEU A 50 2.407 5.746 0.330 1.00 40.51 H new ATOM 0 HD21 LEU A 50 1.030 6.286 -2.359 1.00 10.21 H new ATOM 0 HD22 LEU A 50 0.281 6.593 -0.775 1.00 10.21 H new ATOM 0 HD23 LEU A 50 0.398 7.904 -1.973 1.00 10.21 H new ATOM 862 N PRO A 51 -0.760 9.756 1.159 1.00 2.00 N ATOM 863 CA PRO A 51 -1.526 10.030 2.365 1.00 32.03 C ATOM 864 C PRO A 51 -0.999 9.224 3.537 1.00 74.14 C ATOM 865 O PRO A 51 -0.681 8.036 3.402 1.00 50.50 O ATOM 866 CB PRO A 51 -2.958 9.597 2.020 1.00 53.54 C ATOM 867 CG PRO A 51 -2.963 9.361 0.549 1.00 15.43 C ATOM 868 CD PRO A 51 -1.552 9.016 0.177 1.00 10.20 C ATOM 0 HA PRO A 51 -1.465 11.078 2.659 1.00 32.03 H new ATOM 0 HB2 PRO A 51 -3.236 8.693 2.563 1.00 53.54 H new ATOM 0 HB3 PRO A 51 -3.678 10.368 2.296 1.00 53.54 H new ATOM 0 HG2 PRO A 51 -3.644 8.551 0.287 1.00 15.43 H new ATOM 0 HG3 PRO A 51 -3.301 10.248 0.013 1.00 15.43 H new ATOM 0 HD2 PRO A 51 -1.370 7.943 0.238 1.00 10.20 H new ATOM 0 HD3 PRO A 51 -1.318 9.322 -0.843 1.00 10.20 H new ATOM 876 N ASN A 52 -0.916 9.870 4.680 1.00 35.31 N ATOM 877 CA ASN A 52 -0.377 9.241 5.880 1.00 62.14 C ATOM 878 C ASN A 52 -1.228 8.072 6.339 1.00 51.24 C ATOM 879 O ASN A 52 -0.740 7.184 7.033 1.00 51.22 O ATOM 880 CB ASN A 52 -0.225 10.242 7.022 1.00 3.22 C ATOM 881 CG ASN A 52 1.040 11.062 6.901 1.00 20.31 C ATOM 882 OD1 ASN A 52 1.990 10.658 6.233 1.00 71.43 O ATOM 883 ND2 ASN A 52 1.088 12.182 7.591 1.00 75.21 N ATOM 0 H ASN A 52 -1.215 10.836 4.810 1.00 35.31 H new ATOM 0 HA ASN A 52 0.610 8.865 5.609 1.00 62.14 H new ATOM 0 HB2 ASN A 52 -1.088 10.908 7.036 1.00 3.22 H new ATOM 0 HB3 ASN A 52 -0.220 9.708 7.972 1.00 3.22 H new ATOM 0 HD21 ASN A 52 1.936 12.749 7.584 1.00 75.21 H new ATOM 0 HD22 ASN A 52 0.278 12.482 8.133 1.00 75.21 H new ATOM 890 N ASP A 53 -2.489 8.062 5.940 1.00 35.41 N ATOM 891 CA ASP A 53 -3.384 6.976 6.311 1.00 12.22 C ATOM 892 C ASP A 53 -2.892 5.682 5.691 1.00 64.33 C ATOM 893 O ASP A 53 -2.665 4.697 6.386 1.00 32.15 O ATOM 894 CB ASP A 53 -4.818 7.250 5.841 1.00 23.14 C ATOM 895 CG ASP A 53 -5.373 8.567 6.340 1.00 40.43 C ATOM 896 OD1 ASP A 53 -5.770 8.650 7.520 1.00 11.21 O ATOM 897 OD2 ASP A 53 -5.423 9.531 5.543 1.00 53.23 O ATOM 0 H ASP A 53 -2.915 8.788 5.363 1.00 35.41 H new ATOM 0 HA ASP A 53 -3.389 6.896 7.398 1.00 12.22 H new ATOM 0 HB2 ASP A 53 -4.843 7.243 4.751 1.00 23.14 H new ATOM 0 HB3 ASP A 53 -5.464 6.440 6.180 1.00 23.14 H new ATOM 902 N ARG A 54 -2.678 5.717 4.383 1.00 14.42 N ATOM 903 CA ARG A 54 -2.230 4.547 3.639 1.00 14.22 C ATOM 904 C ARG A 54 -0.849 4.100 4.092 1.00 52.14 C ATOM 905 O ARG A 54 -0.627 2.916 4.338 1.00 13.14 O ATOM 906 CB ARG A 54 -2.193 4.837 2.137 1.00 22.12 C ATOM 907 CG ARG A 54 -3.539 5.201 1.544 1.00 41.03 C ATOM 908 CD ARG A 54 -3.437 5.425 0.045 1.00 45.42 C ATOM 909 NE ARG A 54 -4.708 5.867 -0.528 1.00 2.15 N ATOM 910 CZ ARG A 54 -4.818 6.585 -1.643 1.00 41.11 C ATOM 911 NH1 ARG A 54 -3.742 6.866 -2.371 1.00 63.34 N ATOM 912 NH2 ARG A 54 -6.013 6.997 -2.044 1.00 35.34 N ATOM 0 H ARG A 54 -2.809 6.551 3.810 1.00 14.42 H new ATOM 0 HA ARG A 54 -2.945 3.748 3.837 1.00 14.22 H new ATOM 0 HB2 ARG A 54 -1.494 5.653 1.952 1.00 22.12 H new ATOM 0 HB3 ARG A 54 -1.804 3.961 1.618 1.00 22.12 H new ATOM 0 HG2 ARG A 54 -4.256 4.406 1.747 1.00 41.03 H new ATOM 0 HG3 ARG A 54 -3.919 6.103 2.024 1.00 41.03 H new ATOM 0 HD2 ARG A 54 -2.668 6.170 -0.159 1.00 45.42 H new ATOM 0 HD3 ARG A 54 -3.122 4.501 -0.440 1.00 45.42 H new ATOM 0 HE ARG A 54 -5.566 5.608 -0.041 1.00 2.15 H new ATOM 0 HH11 ARG A 54 -2.825 6.531 -2.076 1.00 63.34 H new ATOM 0 HH12 ARG A 54 -3.833 7.417 -3.225 1.00 63.34 H new ATOM 0 HH21 ARG A 54 -6.843 6.763 -1.498 1.00 35.34 H new ATOM 0 HH22 ARG A 54 -6.103 7.548 -2.898 1.00 35.34 H new ATOM 926 N ARG A 55 0.075 5.050 4.209 1.00 41.45 N ATOM 927 CA ARG A 55 1.457 4.714 4.542 1.00 33.05 C ATOM 928 C ARG A 55 1.542 4.130 5.951 1.00 45.14 C ATOM 929 O ARG A 55 2.473 3.393 6.277 1.00 73.22 O ATOM 930 CB ARG A 55 2.387 5.935 4.401 1.00 53.31 C ATOM 931 CG ARG A 55 2.039 7.130 5.274 1.00 54.11 C ATOM 932 CD ARG A 55 2.781 7.080 6.605 1.00 64.33 C ATOM 933 NE ARG A 55 2.549 8.260 7.430 1.00 34.35 N ATOM 934 CZ ARG A 55 2.698 8.282 8.757 1.00 64.14 C ATOM 935 NH1 ARG A 55 3.044 7.179 9.411 1.00 32.34 N ATOM 936 NH2 ARG A 55 2.504 9.408 9.433 1.00 71.53 N ATOM 0 H ARG A 55 -0.104 6.046 4.080 1.00 41.45 H new ATOM 0 HA ARG A 55 1.795 3.960 3.831 1.00 33.05 H new ATOM 0 HB2 ARG A 55 3.405 5.622 4.633 1.00 53.31 H new ATOM 0 HB3 ARG A 55 2.381 6.255 3.359 1.00 53.31 H new ATOM 0 HG2 ARG A 55 2.291 8.052 4.749 1.00 54.11 H new ATOM 0 HG3 ARG A 55 0.964 7.150 5.455 1.00 54.11 H new ATOM 0 HD2 ARG A 55 2.470 6.192 7.155 1.00 64.33 H new ATOM 0 HD3 ARG A 55 3.850 6.980 6.416 1.00 64.33 H new ATOM 0 HE ARG A 55 2.255 9.120 6.966 1.00 34.35 H new ATOM 0 HH11 ARG A 55 3.197 6.310 8.900 1.00 32.34 H new ATOM 0 HH12 ARG A 55 3.157 7.201 10.425 1.00 32.34 H new ATOM 0 HH21 ARG A 55 2.240 10.260 8.939 1.00 71.53 H new ATOM 0 HH22 ARG A 55 2.619 9.421 10.446 1.00 71.53 H new ATOM 950 N LEU A 56 0.561 4.455 6.781 1.00 54.14 N ATOM 951 CA LEU A 56 0.501 3.917 8.128 1.00 23.14 C ATOM 952 C LEU A 56 -0.125 2.527 8.102 1.00 33.20 C ATOM 953 O LEU A 56 0.301 1.634 8.829 1.00 62.20 O ATOM 954 CB LEU A 56 -0.294 4.852 9.046 1.00 44.33 C ATOM 955 CG LEU A 56 -0.496 4.359 10.481 1.00 31.20 C ATOM 956 CD1 LEU A 56 0.844 4.168 11.177 1.00 2.21 C ATOM 957 CD2 LEU A 56 -1.363 5.339 11.254 1.00 1.14 C ATOM 0 H LEU A 56 -0.203 5.088 6.543 1.00 54.14 H new ATOM 0 HA LEU A 56 1.514 3.838 8.523 1.00 23.14 H new ATOM 0 HB2 LEU A 56 0.214 5.816 9.081 1.00 44.33 H new ATOM 0 HB3 LEU A 56 -1.273 5.024 8.599 1.00 44.33 H new ATOM 0 HG LEU A 56 -1.003 3.394 10.448 1.00 31.20 H new ATOM 0 HD11 LEU A 56 0.678 3.817 12.196 1.00 2.21 H new ATOM 0 HD12 LEU A 56 1.436 3.433 10.632 1.00 2.21 H new ATOM 0 HD13 LEU A 56 1.379 5.117 11.203 1.00 2.21 H new ATOM 0 HD21 LEU A 56 -1.500 4.978 12.273 1.00 1.14 H new ATOM 0 HD22 LEU A 56 -0.878 6.315 11.277 1.00 1.14 H new ATOM 0 HD23 LEU A 56 -2.334 5.428 10.767 1.00 1.14 H new ATOM 969 N LEU A 57 -1.122 2.344 7.241 1.00 11.55 N ATOM 970 CA LEU A 57 -1.788 1.052 7.102 1.00 33.40 C ATOM 971 C LEU A 57 -0.830 0.016 6.530 1.00 73.20 C ATOM 972 O LEU A 57 -0.766 -1.116 7.009 1.00 23.52 O ATOM 973 CB LEU A 57 -3.022 1.163 6.199 1.00 53.12 C ATOM 974 CG LEU A 57 -4.060 2.200 6.626 1.00 72.13 C ATOM 975 CD1 LEU A 57 -5.308 2.094 5.764 1.00 63.10 C ATOM 976 CD2 LEU A 57 -4.408 2.044 8.096 1.00 51.53 C ATOM 0 H LEU A 57 -1.487 3.074 6.629 1.00 11.55 H new ATOM 0 HA LEU A 57 -2.108 0.736 8.095 1.00 33.40 H new ATOM 0 HB2 LEU A 57 -2.691 1.401 5.188 1.00 53.12 H new ATOM 0 HB3 LEU A 57 -3.506 0.187 6.154 1.00 53.12 H new ATOM 0 HG LEU A 57 -3.628 3.191 6.484 1.00 72.13 H new ATOM 0 HD11 LEU A 57 -6.035 2.840 6.083 1.00 63.10 H new ATOM 0 HD12 LEU A 57 -5.045 2.267 4.720 1.00 63.10 H new ATOM 0 HD13 LEU A 57 -5.740 1.099 5.869 1.00 63.10 H new ATOM 0 HD21 LEU A 57 -5.149 2.793 8.376 1.00 51.53 H new ATOM 0 HD22 LEU A 57 -4.816 1.048 8.270 1.00 51.53 H new ATOM 0 HD23 LEU A 57 -3.510 2.179 8.699 1.00 51.53 H new ATOM 988 N LEU A 58 -0.075 0.416 5.513 1.00 44.23 N ATOM 989 CA LEU A 58 0.894 -0.472 4.878 1.00 54.23 C ATOM 990 C LEU A 58 1.994 -0.856 5.860 1.00 22.40 C ATOM 991 O LEU A 58 2.371 -2.021 5.967 1.00 32.43 O ATOM 992 CB LEU A 58 1.500 0.199 3.642 1.00 5.01 C ATOM 993 CG LEU A 58 0.505 0.522 2.523 1.00 32.42 C ATOM 994 CD1 LEU A 58 1.208 1.210 1.363 1.00 34.35 C ATOM 995 CD2 LEU A 58 -0.202 -0.741 2.049 1.00 32.02 C ATOM 0 H LEU A 58 -0.115 1.352 5.109 1.00 44.23 H new ATOM 0 HA LEU A 58 0.376 -1.379 4.567 1.00 54.23 H new ATOM 0 HB2 LEU A 58 1.987 1.124 3.952 1.00 5.01 H new ATOM 0 HB3 LEU A 58 2.277 -0.451 3.239 1.00 5.01 H new ATOM 0 HG LEU A 58 -0.246 1.204 2.921 1.00 32.42 H new ATOM 0 HD11 LEU A 58 0.484 1.431 0.578 1.00 34.35 H new ATOM 0 HD12 LEU A 58 1.661 2.138 1.711 1.00 34.35 H new ATOM 0 HD13 LEU A 58 1.983 0.554 0.967 1.00 34.35 H new ATOM 0 HD21 LEU A 58 -0.904 -0.489 1.254 1.00 32.02 H new ATOM 0 HD22 LEU A 58 0.534 -1.450 1.671 1.00 32.02 H new ATOM 0 HD23 LEU A 58 -0.743 -1.190 2.882 1.00 32.02 H new ATOM 1007 N ASP A 59 2.484 0.125 6.599 1.00 1.41 N ATOM 1008 CA ASP A 59 3.526 -0.112 7.591 1.00 72.14 C ATOM 1009 C ASP A 59 2.973 -0.932 8.758 1.00 30.02 C ATOM 1010 O ASP A 59 3.720 -1.567 9.500 1.00 55.43 O ATOM 1011 CB ASP A 59 4.094 1.218 8.087 1.00 32.22 C ATOM 1012 CG ASP A 59 5.297 1.043 8.993 1.00 75.11 C ATOM 1013 OD1 ASP A 59 6.171 0.212 8.673 1.00 42.34 O ATOM 1014 OD2 ASP A 59 5.378 1.744 10.024 1.00 0.21 O ATOM 0 H ASP A 59 2.178 1.096 6.533 1.00 1.41 H new ATOM 0 HA ASP A 59 4.332 -0.680 7.126 1.00 72.14 H new ATOM 0 HB2 ASP A 59 4.377 1.829 7.230 1.00 32.22 H new ATOM 0 HB3 ASP A 59 3.317 1.762 8.624 1.00 32.22 H new ATOM 1019 N LYS A 60 1.654 -0.919 8.899 1.00 11.11 N ATOM 1020 CA LYS A 60 0.968 -1.685 9.928 1.00 53.52 C ATOM 1021 C LYS A 60 0.835 -3.153 9.514 1.00 14.35 C ATOM 1022 O LYS A 60 0.998 -4.055 10.335 1.00 64.42 O ATOM 1023 CB LYS A 60 -0.406 -1.043 10.202 1.00 44.15 C ATOM 1024 CG LYS A 60 -1.347 -1.866 11.069 1.00 20.34 C ATOM 1025 CD LYS A 60 -2.201 -2.810 10.234 1.00 75.24 C ATOM 1026 CE LYS A 60 -3.155 -2.058 9.312 1.00 41.11 C ATOM 1027 NZ LYS A 60 -4.233 -1.351 10.058 1.00 74.31 N ATOM 0 H LYS A 60 1.030 -0.376 8.302 1.00 11.11 H new ATOM 0 HA LYS A 60 1.551 -1.667 10.849 1.00 53.52 H new ATOM 0 HB2 LYS A 60 -0.248 -0.077 10.682 1.00 44.15 H new ATOM 0 HB3 LYS A 60 -0.895 -0.849 9.247 1.00 44.15 H new ATOM 0 HG2 LYS A 60 -0.767 -2.442 11.790 1.00 20.34 H new ATOM 0 HG3 LYS A 60 -1.993 -1.199 11.639 1.00 20.34 H new ATOM 0 HD2 LYS A 60 -1.553 -3.453 9.638 1.00 75.24 H new ATOM 0 HD3 LYS A 60 -2.774 -3.460 10.895 1.00 75.24 H new ATOM 0 HE2 LYS A 60 -2.591 -1.335 8.723 1.00 41.11 H new ATOM 0 HE3 LYS A 60 -3.604 -2.760 8.609 1.00 41.11 H new ATOM 0 HZ1 LYS A 60 -5.128 -1.432 9.534 1.00 74.31 H new ATOM 0 HZ2 LYS A 60 -4.343 -1.780 10.999 1.00 74.31 H new ATOM 0 HZ3 LYS A 60 -3.982 -0.347 10.162 1.00 74.31 H new ATOM 1041 N ILE A 61 0.547 -3.392 8.236 1.00 72.03 N ATOM 1042 CA ILE A 61 0.382 -4.760 7.742 1.00 62.03 C ATOM 1043 C ILE A 61 1.733 -5.417 7.460 1.00 11.43 C ATOM 1044 O ILE A 61 1.807 -6.623 7.218 1.00 3.43 O ATOM 1045 CB ILE A 61 -0.504 -4.826 6.474 1.00 34.15 C ATOM 1046 CG1 ILE A 61 0.021 -3.881 5.388 1.00 15.44 C ATOM 1047 CG2 ILE A 61 -1.953 -4.505 6.817 1.00 70.40 C ATOM 1048 CD1 ILE A 61 -0.806 -3.884 4.118 1.00 33.31 C ATOM 0 H ILE A 61 0.424 -2.666 7.530 1.00 72.03 H new ATOM 0 HA ILE A 61 -0.124 -5.311 8.535 1.00 62.03 H new ATOM 0 HB ILE A 61 -0.461 -5.842 6.082 1.00 34.15 H new ATOM 0 HG12 ILE A 61 0.052 -2.867 5.787 1.00 15.44 H new ATOM 0 HG13 ILE A 61 1.046 -4.159 5.143 1.00 15.44 H new ATOM 0 HG21 ILE A 61 -2.561 -4.556 5.914 1.00 70.40 H new ATOM 0 HG22 ILE A 61 -2.323 -5.227 7.545 1.00 70.40 H new ATOM 0 HG23 ILE A 61 -2.013 -3.502 7.238 1.00 70.40 H new ATOM 0 HD11 ILE A 61 -0.371 -3.191 3.399 1.00 33.31 H new ATOM 0 HD12 ILE A 61 -0.817 -4.888 3.693 1.00 33.31 H new ATOM 0 HD13 ILE A 61 -1.826 -3.576 4.347 1.00 33.31 H new ATOM 1060 N GLY A 62 2.795 -4.623 7.501 1.00 23.35 N ATOM 1061 CA GLY A 62 4.131 -5.166 7.336 1.00 34.13 C ATOM 1062 C GLY A 62 4.669 -4.986 5.931 1.00 43.05 C ATOM 1063 O GLY A 62 5.448 -5.807 5.445 1.00 3.15 O ATOM 0 H GLY A 62 2.756 -3.614 7.645 1.00 23.35 H new ATOM 0 HA2 GLY A 62 4.805 -4.682 8.043 1.00 34.13 H new ATOM 0 HA3 GLY A 62 4.120 -6.228 7.582 1.00 34.13 H new ATOM 1067 N PHE A 63 4.251 -3.918 5.272 1.00 10.14 N ATOM 1068 CA PHE A 63 4.709 -3.623 3.925 1.00 33.20 C ATOM 1069 C PHE A 63 6.036 -2.888 3.969 1.00 50.34 C ATOM 1070 O PHE A 63 6.149 -1.813 4.562 1.00 52.44 O ATOM 1071 CB PHE A 63 3.657 -2.793 3.179 1.00 62.04 C ATOM 1072 CG PHE A 63 4.021 -2.464 1.757 1.00 42.43 C ATOM 1073 CD1 PHE A 63 3.839 -3.396 0.748 1.00 25.31 C ATOM 1074 CD2 PHE A 63 4.533 -1.218 1.430 1.00 32.13 C ATOM 1075 CE1 PHE A 63 4.163 -3.092 -0.560 1.00 71.50 C ATOM 1076 CE2 PHE A 63 4.861 -0.909 0.124 1.00 2.53 C ATOM 1077 CZ PHE A 63 4.676 -1.847 -0.873 1.00 4.02 C ATOM 0 H PHE A 63 3.592 -3.238 5.651 1.00 10.14 H new ATOM 0 HA PHE A 63 4.854 -4.561 3.389 1.00 33.20 H new ATOM 0 HB2 PHE A 63 2.712 -3.337 3.183 1.00 62.04 H new ATOM 0 HB3 PHE A 63 3.492 -1.863 3.724 1.00 62.04 H new ATOM 0 HD1 PHE A 63 3.440 -4.371 0.987 1.00 25.31 H new ATOM 0 HD2 PHE A 63 4.677 -0.480 2.205 1.00 32.13 H new ATOM 0 HE1 PHE A 63 4.016 -3.827 -1.338 1.00 71.50 H new ATOM 0 HE2 PHE A 63 5.261 0.065 -0.117 1.00 2.53 H new ATOM 0 HZ PHE A 63 4.932 -1.608 -1.895 1.00 4.02 H new ATOM 1087 N VAL A 64 7.037 -3.491 3.353 1.00 41.40 N ATOM 1088 CA VAL A 64 8.354 -2.898 3.276 1.00 43.55 C ATOM 1089 C VAL A 64 8.374 -1.802 2.212 1.00 31.04 C ATOM 1090 O VAL A 64 7.906 -1.999 1.087 1.00 15.43 O ATOM 1091 CB VAL A 64 9.428 -3.973 2.985 1.00 2.02 C ATOM 1092 CG1 VAL A 64 9.218 -4.627 1.624 1.00 62.41 C ATOM 1093 CG2 VAL A 64 10.826 -3.386 3.095 1.00 12.01 C ATOM 0 H VAL A 64 6.958 -4.399 2.896 1.00 41.40 H new ATOM 0 HA VAL A 64 8.590 -2.449 4.241 1.00 43.55 H new ATOM 0 HB VAL A 64 9.323 -4.752 3.740 1.00 2.02 H new ATOM 0 HG11 VAL A 64 9.992 -5.376 1.457 1.00 62.41 H new ATOM 0 HG12 VAL A 64 8.239 -5.105 1.597 1.00 62.41 H new ATOM 0 HG13 VAL A 64 9.273 -3.868 0.843 1.00 62.41 H new ATOM 0 HG21 VAL A 64 11.563 -4.161 2.886 1.00 12.01 H new ATOM 0 HG22 VAL A 64 10.938 -2.575 2.375 1.00 12.01 H new ATOM 0 HG23 VAL A 64 10.980 -3.000 4.103 1.00 12.01 H new