USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=11 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 22 LYS NZ :NH3+ -172:sc= 0.293 (180deg=0) USER MOD Set 1.2: A 23 TYR OH : rot 180:sc= 0.281 USER MOD Single : A 10 MET CE :methyl -145:sc= -2.89! (180deg=-5.19!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc=-0.00113 K(o=-0.0011,f=-2.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -164:sc= 0.725 (180deg=0.158) USER MOD Single : A 18 SER OG : rot 82:sc= 0.00965 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= 0.272 K(o=0.27,f=-1.3) USER MOD Single : A 40 THR OG1 : rot 80:sc= 0.227 USER MOD Single : A 41 GLN : amide:sc= 0.988 K(o=0.99,f=-2.4) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl 172:sc= -0.0259 (180deg=-0.0915) USER MOD Single : A 46 LYS NZ :NH3+ -160:sc= -0.13 (180deg=-0.513) USER MOD Single : A 47 GLN : amide:sc= -0.824 K(o=-0.82,f=-0.068) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -0.0713 X(o=-0.071,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -9.511 1.294 -3.264 1.00 30.42 N ATOM 124 CA TRP A 9 -8.633 1.234 -2.102 1.00 33.52 C ATOM 125 C TRP A 9 -9.151 0.230 -1.074 1.00 20.55 C ATOM 126 O TRP A 9 -8.379 -0.542 -0.517 1.00 71.32 O ATOM 127 CB TRP A 9 -8.509 2.628 -1.482 1.00 71.34 C ATOM 128 CG TRP A 9 -7.663 2.694 -0.238 1.00 13.55 C ATOM 129 CD1 TRP A 9 -7.871 3.511 0.837 1.00 41.33 C ATOM 130 CD2 TRP A 9 -6.494 1.915 0.074 1.00 21.33 C ATOM 131 NE1 TRP A 9 -6.901 3.304 1.784 1.00 33.45 N ATOM 132 CE2 TRP A 9 -6.051 2.322 1.346 1.00 11.24 C ATOM 133 CE3 TRP A 9 -5.779 0.913 -0.594 1.00 53.51 C ATOM 134 CZ2 TRP A 9 -4.934 1.768 1.960 1.00 52.21 C ATOM 135 CZ3 TRP A 9 -4.671 0.362 0.021 1.00 73.21 C ATOM 136 CH2 TRP A 9 -4.260 0.789 1.286 1.00 11.43 C ATOM 0 HA TRP A 9 -7.648 0.897 -2.424 1.00 33.52 H new ATOM 0 HB2 TRP A 9 -8.089 3.305 -2.226 1.00 71.34 H new ATOM 0 HB3 TRP A 9 -9.508 2.995 -1.245 1.00 71.34 H new ATOM 0 HD1 TRP A 9 -8.682 4.218 0.928 1.00 41.33 H new ATOM 0 HE1 TRP A 9 -6.824 3.801 2.672 1.00 33.45 H new ATOM 0 HE3 TRP A 9 -6.088 0.577 -1.573 1.00 53.51 H new ATOM 0 HZ2 TRP A 9 -4.610 2.100 2.935 1.00 52.21 H new ATOM 0 HZ3 TRP A 9 -4.113 -0.412 -0.485 1.00 73.21 H new ATOM 0 HH2 TRP A 9 -3.391 0.336 1.741 1.00 11.43 H new ATOM 147 N MET A 10 -10.455 0.229 -0.844 1.00 13.41 N ATOM 148 CA MET A 10 -11.056 -0.686 0.127 1.00 12.23 C ATOM 149 C MET A 10 -10.771 -2.134 -0.254 1.00 23.54 C ATOM 150 O MET A 10 -10.462 -2.969 0.596 1.00 22.41 O ATOM 151 CB MET A 10 -12.567 -0.473 0.208 1.00 3.13 C ATOM 152 CG MET A 10 -13.255 -1.291 1.295 1.00 24.03 C ATOM 153 SD MET A 10 -12.951 -0.671 2.968 1.00 32.21 S ATOM 154 CE MET A 10 -11.276 -1.229 3.283 1.00 25.04 C ATOM 0 H MET A 10 -11.119 0.847 -1.312 1.00 13.41 H new ATOM 0 HA MET A 10 -10.613 -0.476 1.101 1.00 12.23 H new ATOM 0 HB2 MET A 10 -12.765 0.584 0.384 1.00 3.13 H new ATOM 0 HB3 MET A 10 -13.010 -0.724 -0.756 1.00 3.13 H new ATOM 0 HG2 MET A 10 -14.329 -1.298 1.108 1.00 24.03 H new ATOM 0 HG3 MET A 10 -12.914 -2.324 1.232 1.00 24.03 H new ATOM 0 HE1 MET A 10 -11.172 -1.493 4.335 1.00 25.04 H new ATOM 0 HE2 MET A 10 -11.061 -2.102 2.667 1.00 25.04 H new ATOM 0 HE3 MET A 10 -10.575 -0.431 3.038 1.00 25.04 H new ATOM 164 N LYS A 11 -10.866 -2.407 -1.544 1.00 43.23 N ATOM 165 CA LYS A 11 -10.620 -3.735 -2.075 1.00 54.01 C ATOM 166 C LYS A 11 -9.141 -4.086 -1.989 1.00 51.13 C ATOM 167 O LYS A 11 -8.756 -5.085 -1.377 1.00 44.30 O ATOM 168 CB LYS A 11 -11.068 -3.781 -3.529 1.00 65.31 C ATOM 169 CG LYS A 11 -10.688 -5.054 -4.259 1.00 44.50 C ATOM 170 CD LYS A 11 -10.928 -4.902 -5.746 1.00 41.32 C ATOM 171 CE LYS A 11 -12.343 -4.427 -6.012 1.00 73.13 C ATOM 172 NZ LYS A 11 -12.586 -4.168 -7.451 1.00 4.30 N ATOM 0 H LYS A 11 -11.115 -1.715 -2.251 1.00 43.23 H new ATOM 0 HA LYS A 11 -11.182 -4.459 -1.485 1.00 54.01 H new ATOM 0 HB2 LYS A 11 -12.151 -3.664 -3.567 1.00 65.31 H new ATOM 0 HB3 LYS A 11 -10.636 -2.931 -4.057 1.00 65.31 H new ATOM 0 HG2 LYS A 11 -9.639 -5.287 -4.076 1.00 44.50 H new ATOM 0 HG3 LYS A 11 -11.272 -5.890 -3.874 1.00 44.50 H new ATOM 0 HD2 LYS A 11 -10.215 -4.191 -6.164 1.00 41.32 H new ATOM 0 HD3 LYS A 11 -10.758 -5.855 -6.247 1.00 41.32 H new ATOM 0 HE2 LYS A 11 -13.049 -5.177 -5.655 1.00 73.13 H new ATOM 0 HE3 LYS A 11 -12.531 -3.516 -5.444 1.00 73.13 H new ATOM 0 HZ1 LYS A 11 -13.566 -3.846 -7.585 1.00 4.30 H new ATOM 0 HZ2 LYS A 11 -11.931 -3.434 -7.787 1.00 4.30 H new ATOM 0 HZ3 LYS A 11 -12.432 -5.043 -7.992 1.00 4.30 H new ATOM 186 N ASN A 12 -8.327 -3.246 -2.620 1.00 44.00 N ATOM 187 CA ASN A 12 -6.876 -3.429 -2.651 1.00 62.30 C ATOM 188 C ASN A 12 -6.306 -3.557 -1.245 1.00 71.34 C ATOM 189 O ASN A 12 -5.322 -4.259 -1.031 1.00 31.12 O ATOM 190 CB ASN A 12 -6.198 -2.261 -3.376 1.00 41.30 C ATOM 191 CG ASN A 12 -6.476 -2.250 -4.866 1.00 54.43 C ATOM 192 OD1 ASN A 12 -6.701 -3.292 -5.478 1.00 4.34 O ATOM 193 ND2 ASN A 12 -6.450 -1.071 -5.464 1.00 14.13 N ATOM 0 H ASN A 12 -8.651 -2.420 -3.124 1.00 44.00 H new ATOM 0 HA ASN A 12 -6.674 -4.353 -3.194 1.00 62.30 H new ATOM 0 HB2 ASN A 12 -6.540 -1.322 -2.941 1.00 41.30 H new ATOM 0 HB3 ASN A 12 -5.122 -2.314 -3.213 1.00 41.30 H new ATOM 0 HD21 ASN A 12 -6.620 -1.004 -6.467 1.00 14.13 H new ATOM 0 HD22 ASN A 12 -6.260 -0.228 -4.922 1.00 14.13 H new ATOM 200 N TYR A 13 -6.934 -2.879 -0.294 1.00 14.34 N ATOM 201 CA TYR A 13 -6.516 -2.934 1.099 1.00 34.45 C ATOM 202 C TYR A 13 -6.550 -4.370 1.615 1.00 43.42 C ATOM 203 O TYR A 13 -5.539 -4.890 2.083 1.00 61.24 O ATOM 204 CB TYR A 13 -7.421 -2.038 1.948 1.00 40.41 C ATOM 205 CG TYR A 13 -7.001 -1.924 3.396 1.00 14.20 C ATOM 206 CD1 TYR A 13 -5.823 -1.280 3.748 1.00 51.33 C ATOM 207 CD2 TYR A 13 -7.787 -2.455 4.411 1.00 30.12 C ATOM 208 CE1 TYR A 13 -5.442 -1.164 5.071 1.00 21.14 C ATOM 209 CE2 TYR A 13 -7.412 -2.342 5.736 1.00 23.25 C ATOM 210 CZ TYR A 13 -6.237 -1.699 6.060 1.00 3.34 C ATOM 211 OH TYR A 13 -5.860 -1.581 7.379 1.00 32.42 O ATOM 0 H TYR A 13 -7.742 -2.280 -0.465 1.00 14.34 H new ATOM 0 HA TYR A 13 -5.490 -2.572 1.172 1.00 34.45 H new ATOM 0 HB2 TYR A 13 -7.441 -1.041 1.508 1.00 40.41 H new ATOM 0 HB3 TYR A 13 -8.439 -2.426 1.906 1.00 40.41 H new ATOM 0 HD1 TYR A 13 -5.194 -0.863 2.975 1.00 51.33 H new ATOM 0 HD2 TYR A 13 -8.706 -2.964 4.160 1.00 30.12 H new ATOM 0 HE1 TYR A 13 -4.524 -0.656 5.328 1.00 21.14 H new ATOM 0 HE2 TYR A 13 -8.037 -2.756 6.514 1.00 23.25 H new ATOM 0 HH TYR A 13 -6.530 -2.011 7.950 1.00 32.42 H new ATOM 221 N GLU A 14 -7.704 -5.017 1.492 1.00 64.13 N ATOM 222 CA GLU A 14 -7.867 -6.388 1.971 1.00 41.13 C ATOM 223 C GLU A 14 -6.975 -7.353 1.196 1.00 34.45 C ATOM 224 O GLU A 14 -6.431 -8.305 1.762 1.00 62.05 O ATOM 225 CB GLU A 14 -9.329 -6.831 1.862 1.00 13.41 C ATOM 226 CG GLU A 14 -10.268 -6.091 2.806 1.00 52.03 C ATOM 227 CD GLU A 14 -9.859 -6.238 4.257 1.00 31.52 C ATOM 228 OE1 GLU A 14 -9.830 -7.381 4.764 1.00 45.42 O ATOM 229 OE2 GLU A 14 -9.565 -5.215 4.903 1.00 53.44 O ATOM 0 H GLU A 14 -8.540 -4.617 1.066 1.00 64.13 H new ATOM 0 HA GLU A 14 -7.568 -6.407 3.019 1.00 41.13 H new ATOM 0 HB2 GLU A 14 -9.668 -6.683 0.837 1.00 13.41 H new ATOM 0 HB3 GLU A 14 -9.391 -7.900 2.067 1.00 13.41 H new ATOM 0 HG2 GLU A 14 -10.286 -5.034 2.541 1.00 52.03 H new ATOM 0 HG3 GLU A 14 -11.282 -6.470 2.677 1.00 52.03 H new ATOM 236 N GLU A 15 -6.825 -7.100 -0.096 1.00 72.34 N ATOM 237 CA GLU A 15 -5.981 -7.926 -0.948 1.00 42.31 C ATOM 238 C GLU A 15 -4.521 -7.807 -0.514 1.00 55.24 C ATOM 239 O GLU A 15 -3.819 -8.808 -0.373 1.00 5.24 O ATOM 240 CB GLU A 15 -6.134 -7.499 -2.411 1.00 1.42 C ATOM 241 CG GLU A 15 -5.460 -8.437 -3.402 1.00 62.33 C ATOM 242 CD GLU A 15 -6.203 -9.746 -3.566 1.00 34.22 C ATOM 243 OE1 GLU A 15 -5.969 -10.680 -2.768 1.00 11.30 O ATOM 244 OE2 GLU A 15 -7.023 -9.851 -4.505 1.00 25.05 O ATOM 0 H GLU A 15 -7.279 -6.325 -0.580 1.00 72.34 H new ATOM 0 HA GLU A 15 -6.292 -8.966 -0.851 1.00 42.31 H new ATOM 0 HB2 GLU A 15 -7.195 -7.435 -2.651 1.00 1.42 H new ATOM 0 HB3 GLU A 15 -5.718 -6.499 -2.532 1.00 1.42 H new ATOM 0 HG2 GLU A 15 -5.385 -7.943 -4.371 1.00 62.33 H new ATOM 0 HG3 GLU A 15 -4.442 -8.641 -3.069 1.00 62.33 H new ATOM 251 N LEU A 16 -4.085 -6.574 -0.278 1.00 55.13 N ATOM 252 CA LEU A 16 -2.708 -6.297 0.113 1.00 23.43 C ATOM 253 C LEU A 16 -2.398 -6.898 1.478 1.00 52.23 C ATOM 254 O LEU A 16 -1.312 -7.438 1.689 1.00 44.44 O ATOM 255 CB LEU A 16 -2.450 -4.787 0.137 1.00 15.01 C ATOM 256 CG LEU A 16 -1.002 -4.376 0.414 1.00 61.55 C ATOM 257 CD1 LEU A 16 -0.079 -4.873 -0.691 1.00 64.41 C ATOM 258 CD2 LEU A 16 -0.897 -2.866 0.570 1.00 62.44 C ATOM 0 H LEU A 16 -4.672 -5.743 -0.352 1.00 55.13 H new ATOM 0 HA LEU A 16 -2.051 -6.757 -0.625 1.00 23.43 H new ATOM 0 HB2 LEU A 16 -2.752 -4.368 -0.823 1.00 15.01 H new ATOM 0 HB3 LEU A 16 -3.090 -4.338 0.897 1.00 15.01 H new ATOM 0 HG LEU A 16 -0.687 -4.838 1.349 1.00 61.55 H new ATOM 0 HD11 LEU A 16 0.945 -4.570 -0.474 1.00 64.41 H new ATOM 0 HD12 LEU A 16 -0.131 -5.960 -0.747 1.00 64.41 H new ATOM 0 HD13 LEU A 16 -0.390 -4.445 -1.644 1.00 64.41 H new ATOM 0 HD21 LEU A 16 0.139 -2.592 0.766 1.00 62.44 H new ATOM 0 HD22 LEU A 16 -1.233 -2.381 -0.347 1.00 62.44 H new ATOM 0 HD23 LEU A 16 -1.522 -2.542 1.402 1.00 62.44 H new ATOM 270 N LYS A 17 -3.356 -6.805 2.400 1.00 62.14 N ATOM 271 CA LYS A 17 -3.204 -7.388 3.732 1.00 24.21 C ATOM 272 C LYS A 17 -2.823 -8.850 3.629 1.00 40.12 C ATOM 273 O LYS A 17 -1.776 -9.264 4.114 1.00 51.03 O ATOM 274 CB LYS A 17 -4.506 -7.292 4.518 1.00 34.23 C ATOM 275 CG LYS A 17 -4.928 -5.882 4.854 1.00 60.12 C ATOM 276 CD LYS A 17 -6.383 -5.843 5.270 1.00 5.14 C ATOM 277 CE LYS A 17 -6.655 -6.703 6.494 1.00 43.04 C ATOM 278 NZ LYS A 17 -8.088 -6.664 6.884 1.00 62.54 N ATOM 0 H LYS A 17 -4.246 -6.331 2.248 1.00 62.14 H new ATOM 0 HA LYS A 17 -2.421 -6.830 4.245 1.00 24.21 H new ATOM 0 HB2 LYS A 17 -5.300 -7.769 3.943 1.00 34.23 H new ATOM 0 HB3 LYS A 17 -4.400 -7.857 5.444 1.00 34.23 H new ATOM 0 HG2 LYS A 17 -4.304 -5.492 5.658 1.00 60.12 H new ATOM 0 HG3 LYS A 17 -4.774 -5.236 3.990 1.00 60.12 H new ATOM 0 HD2 LYS A 17 -6.671 -4.813 5.481 1.00 5.14 H new ATOM 0 HD3 LYS A 17 -7.005 -6.185 4.443 1.00 5.14 H new ATOM 0 HE2 LYS A 17 -6.361 -7.732 6.288 1.00 43.04 H new ATOM 0 HE3 LYS A 17 -6.042 -6.357 7.326 1.00 43.04 H new ATOM 0 HZ1 LYS A 17 -8.194 -7.026 7.853 1.00 62.54 H new ATOM 0 HZ2 LYS A 17 -8.433 -5.684 6.841 1.00 62.54 H new ATOM 0 HZ3 LYS A 17 -8.642 -7.255 6.231 1.00 62.54 H new ATOM 292 N SER A 18 -3.683 -9.612 2.973 1.00 35.21 N ATOM 293 CA SER A 18 -3.467 -11.040 2.795 1.00 14.54 C ATOM 294 C SER A 18 -2.200 -11.316 1.988 1.00 74.24 C ATOM 295 O SER A 18 -1.472 -12.272 2.269 1.00 33.23 O ATOM 296 CB SER A 18 -4.685 -11.662 2.116 1.00 1.30 C ATOM 297 OG SER A 18 -5.866 -11.377 2.851 1.00 2.30 O ATOM 0 H SER A 18 -4.544 -9.263 2.552 1.00 35.21 H new ATOM 0 HA SER A 18 -3.332 -11.494 3.777 1.00 14.54 H new ATOM 0 HB2 SER A 18 -4.779 -11.275 1.101 1.00 1.30 H new ATOM 0 HB3 SER A 18 -4.552 -12.741 2.035 1.00 1.30 H new ATOM 0 HG SER A 18 -6.183 -10.478 2.625 1.00 2.30 H new ATOM 303 N PHE A 19 -1.927 -10.463 1.007 1.00 74.34 N ATOM 304 CA PHE A 19 -0.763 -10.634 0.151 1.00 2.32 C ATOM 305 C PHE A 19 0.523 -10.526 0.970 1.00 14.31 C ATOM 306 O PHE A 19 1.404 -11.380 0.875 1.00 44.31 O ATOM 307 CB PHE A 19 -0.781 -9.588 -0.968 1.00 34.44 C ATOM 308 CG PHE A 19 0.079 -9.941 -2.148 1.00 22.21 C ATOM 309 CD1 PHE A 19 -0.285 -10.975 -2.996 1.00 2.11 C ATOM 310 CD2 PHE A 19 1.241 -9.237 -2.416 1.00 44.12 C ATOM 311 CE1 PHE A 19 0.496 -11.300 -4.089 1.00 73.44 C ATOM 312 CE2 PHE A 19 2.025 -9.560 -3.506 1.00 54.44 C ATOM 313 CZ PHE A 19 1.653 -10.593 -4.344 1.00 60.24 C ATOM 0 H PHE A 19 -2.497 -9.647 0.786 1.00 74.34 H new ATOM 0 HA PHE A 19 -0.797 -11.627 -0.298 1.00 2.32 H new ATOM 0 HB2 PHE A 19 -1.808 -9.452 -1.308 1.00 34.44 H new ATOM 0 HB3 PHE A 19 -0.450 -8.632 -0.563 1.00 34.44 H new ATOM 0 HD1 PHE A 19 -1.189 -11.533 -2.801 1.00 2.11 H new ATOM 0 HD2 PHE A 19 1.537 -8.427 -1.766 1.00 44.12 H new ATOM 0 HE1 PHE A 19 0.201 -12.107 -4.743 1.00 73.44 H new ATOM 0 HE2 PHE A 19 2.930 -9.004 -3.703 1.00 54.44 H new ATOM 0 HZ PHE A 19 2.266 -10.847 -5.196 1.00 60.24 H new ATOM 323 N VAL A 20 0.617 -9.489 1.794 1.00 13.54 N ATOM 324 CA VAL A 20 1.779 -9.303 2.656 1.00 52.10 C ATOM 325 C VAL A 20 1.778 -10.331 3.788 1.00 44.41 C ATOM 326 O VAL A 20 2.822 -10.859 4.164 1.00 24.51 O ATOM 327 CB VAL A 20 1.819 -7.877 3.253 1.00 25.13 C ATOM 328 CG1 VAL A 20 3.032 -7.699 4.152 1.00 31.11 C ATOM 329 CG2 VAL A 20 1.826 -6.833 2.149 1.00 33.01 C ATOM 0 H VAL A 20 -0.096 -8.765 1.884 1.00 13.54 H new ATOM 0 HA VAL A 20 2.667 -9.444 2.040 1.00 52.10 H new ATOM 0 HB VAL A 20 0.921 -7.741 3.856 1.00 25.13 H new ATOM 0 HG11 VAL A 20 3.038 -6.688 4.560 1.00 31.11 H new ATOM 0 HG12 VAL A 20 2.988 -8.419 4.969 1.00 31.11 H new ATOM 0 HG13 VAL A 20 3.941 -7.862 3.573 1.00 31.11 H new ATOM 0 HG21 VAL A 20 1.854 -5.837 2.590 1.00 33.01 H new ATOM 0 HG22 VAL A 20 2.704 -6.976 1.519 1.00 33.01 H new ATOM 0 HG23 VAL A 20 0.925 -6.937 1.545 1.00 33.01 H new ATOM 339 N ARG A 21 0.592 -10.609 4.311 1.00 43.00 N ATOM 340 CA ARG A 21 0.407 -11.578 5.388 1.00 64.25 C ATOM 341 C ARG A 21 0.970 -12.947 5.016 1.00 5.10 C ATOM 342 O ARG A 21 1.688 -13.566 5.803 1.00 2.45 O ATOM 343 CB ARG A 21 -1.087 -11.678 5.717 1.00 4.22 C ATOM 344 CG ARG A 21 -1.475 -12.824 6.637 1.00 70.41 C ATOM 345 CD ARG A 21 -2.969 -12.794 6.919 1.00 21.52 C ATOM 346 NE ARG A 21 -3.433 -14.001 7.600 1.00 62.04 N ATOM 347 CZ ARG A 21 -4.515 -14.051 8.374 1.00 34.21 C ATOM 348 NH1 ARG A 21 -5.237 -12.958 8.588 1.00 52.25 N ATOM 349 NH2 ARG A 21 -4.884 -15.201 8.929 1.00 52.11 N ATOM 0 H ARG A 21 -0.274 -10.168 4.001 1.00 43.00 H new ATOM 0 HA ARG A 21 0.955 -11.236 6.266 1.00 64.25 H new ATOM 0 HB2 ARG A 21 -1.404 -10.742 6.176 1.00 4.22 H new ATOM 0 HB3 ARG A 21 -1.642 -11.779 4.784 1.00 4.22 H new ATOM 0 HG2 ARG A 21 -1.204 -13.775 6.178 1.00 70.41 H new ATOM 0 HG3 ARG A 21 -0.920 -12.752 7.572 1.00 70.41 H new ATOM 0 HD2 ARG A 21 -3.203 -11.923 7.531 1.00 21.52 H new ATOM 0 HD3 ARG A 21 -3.511 -12.679 5.980 1.00 21.52 H new ATOM 0 HE ARG A 21 -2.895 -14.858 7.474 1.00 62.04 H new ATOM 0 HH11 ARG A 21 -4.964 -12.074 8.159 1.00 52.25 H new ATOM 0 HH12 ARG A 21 -6.065 -13.002 9.182 1.00 52.25 H new ATOM 0 HH21 ARG A 21 -4.338 -16.046 8.762 1.00 52.11 H new ATOM 0 HH22 ARG A 21 -5.713 -15.238 9.522 1.00 52.11 H new ATOM 363 N LYS A 22 0.661 -13.409 3.816 1.00 64.31 N ATOM 364 CA LYS A 22 1.059 -14.744 3.397 1.00 5.11 C ATOM 365 C LYS A 22 2.369 -14.738 2.605 1.00 31.30 C ATOM 366 O LYS A 22 3.278 -15.518 2.895 1.00 63.21 O ATOM 367 CB LYS A 22 -0.047 -15.382 2.557 1.00 61.41 C ATOM 368 CG LYS A 22 0.251 -16.816 2.154 1.00 71.30 C ATOM 369 CD LYS A 22 -0.837 -17.385 1.265 1.00 1.14 C ATOM 370 CE LYS A 22 -0.523 -18.814 0.854 1.00 14.21 C ATOM 371 NZ LYS A 22 -1.544 -19.365 -0.077 1.00 50.14 N ATOM 0 H LYS A 22 0.138 -12.882 3.116 1.00 64.31 H new ATOM 0 HA LYS A 22 1.223 -15.330 4.302 1.00 5.11 H new ATOM 0 HB2 LYS A 22 -0.980 -15.357 3.120 1.00 61.41 H new ATOM 0 HB3 LYS A 22 -0.201 -14.785 1.658 1.00 61.41 H new ATOM 0 HG2 LYS A 22 1.207 -16.856 1.631 1.00 71.30 H new ATOM 0 HG3 LYS A 22 0.350 -17.432 3.048 1.00 71.30 H new ATOM 0 HD2 LYS A 22 -1.791 -17.357 1.791 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -0.945 -16.764 0.376 1.00 1.14 H new ATOM 0 HE2 LYS A 22 0.457 -18.847 0.378 1.00 14.21 H new ATOM 0 HE3 LYS A 22 -0.467 -19.442 1.743 1.00 14.21 H new ATOM 0 HZ1 LYS A 22 -1.368 -20.379 -0.225 1.00 50.14 H new ATOM 0 HZ2 LYS A 22 -2.492 -19.234 0.330 1.00 50.14 H new ATOM 0 HZ3 LYS A 22 -1.487 -18.867 -0.988 1.00 50.14 H new ATOM 385 N TYR A 23 2.470 -13.860 1.612 1.00 21.34 N ATOM 386 CA TYR A 23 3.588 -13.907 0.672 1.00 33.24 C ATOM 387 C TYR A 23 4.658 -12.878 1.006 1.00 51.45 C ATOM 388 O TYR A 23 5.786 -12.974 0.519 1.00 61.41 O ATOM 389 CB TYR A 23 3.093 -13.686 -0.761 1.00 22.04 C ATOM 390 CG TYR A 23 2.061 -14.695 -1.207 1.00 24.30 C ATOM 391 CD1 TYR A 23 2.440 -15.963 -1.628 1.00 11.12 C ATOM 392 CD2 TYR A 23 0.706 -14.384 -1.198 1.00 52.22 C ATOM 393 CE1 TYR A 23 1.501 -16.890 -2.032 1.00 63.54 C ATOM 394 CE2 TYR A 23 -0.238 -15.308 -1.597 1.00 55.53 C ATOM 395 CZ TYR A 23 0.164 -16.559 -2.012 1.00 45.32 C ATOM 396 OH TYR A 23 -0.775 -17.484 -2.403 1.00 43.12 O ATOM 0 H TYR A 23 1.798 -13.113 1.437 1.00 21.34 H new ATOM 0 HA TYR A 23 4.035 -14.897 0.756 1.00 33.24 H new ATOM 0 HB2 TYR A 23 2.668 -12.685 -0.839 1.00 22.04 H new ATOM 0 HB3 TYR A 23 3.944 -13.725 -1.441 1.00 22.04 H new ATOM 0 HD1 TYR A 23 3.487 -16.228 -1.639 1.00 11.12 H new ATOM 0 HD2 TYR A 23 0.387 -13.404 -0.874 1.00 52.22 H new ATOM 0 HE1 TYR A 23 1.813 -17.870 -2.362 1.00 63.54 H new ATOM 0 HE2 TYR A 23 -1.287 -15.052 -1.584 1.00 55.53 H new ATOM 0 HH TYR A 23 -1.670 -17.093 -2.329 1.00 43.12 H new ATOM 406 N ARG A 24 4.296 -11.910 1.842 1.00 24.44 N ATOM 407 CA ARG A 24 5.181 -10.802 2.191 1.00 71.53 C ATOM 408 C ARG A 24 5.481 -9.925 0.983 1.00 73.35 C ATOM 409 O ARG A 24 6.371 -10.225 0.189 1.00 11.03 O ATOM 410 CB ARG A 24 6.479 -11.296 2.842 1.00 23.32 C ATOM 411 CG ARG A 24 6.371 -11.425 4.351 1.00 52.04 C ATOM 412 CD ARG A 24 6.141 -10.065 4.983 1.00 62.53 C ATOM 413 NE ARG A 24 5.854 -10.148 6.409 1.00 60.15 N ATOM 414 CZ ARG A 24 6.363 -9.316 7.312 1.00 35.41 C ATOM 415 NH1 ARG A 24 7.277 -8.420 6.950 1.00 10.42 N ATOM 416 NH2 ARG A 24 5.978 -9.393 8.581 1.00 22.55 N ATOM 0 H ARG A 24 3.383 -11.871 2.296 1.00 24.44 H new ATOM 0 HA ARG A 24 4.653 -10.193 2.925 1.00 71.53 H new ATOM 0 HB2 ARG A 24 6.747 -12.264 2.418 1.00 23.32 H new ATOM 0 HB3 ARG A 24 7.287 -10.606 2.598 1.00 23.32 H new ATOM 0 HG2 ARG A 24 5.551 -12.096 4.607 1.00 52.04 H new ATOM 0 HG3 ARG A 24 7.283 -11.869 4.751 1.00 52.04 H new ATOM 0 HD2 ARG A 24 7.024 -9.444 4.830 1.00 62.53 H new ATOM 0 HD3 ARG A 24 5.312 -9.570 4.478 1.00 62.53 H new ATOM 0 HE ARG A 24 5.228 -10.885 6.732 1.00 60.15 H new ATOM 0 HH11 ARG A 24 7.587 -8.371 5.980 1.00 10.42 H new ATOM 0 HH12 ARG A 24 7.668 -7.781 7.643 1.00 10.42 H new ATOM 0 HH21 ARG A 24 5.291 -10.091 8.864 1.00 22.55 H new ATOM 0 HH22 ARG A 24 6.370 -8.754 9.272 1.00 22.55 H new ATOM 430 N ARG A 25 4.695 -8.853 0.863 1.00 51.24 N ATOM 431 CA ARG A 25 4.816 -7.841 -0.199 1.00 1.45 C ATOM 432 C ARG A 25 4.864 -8.461 -1.600 1.00 51.43 C ATOM 433 O ARG A 25 4.629 -9.655 -1.777 1.00 65.30 O ATOM 434 CB ARG A 25 6.017 -6.889 0.028 1.00 42.35 C ATOM 435 CG ARG A 25 7.379 -7.393 -0.454 1.00 50.04 C ATOM 436 CD ARG A 25 8.193 -8.028 0.664 1.00 13.14 C ATOM 437 NE ARG A 25 9.546 -8.368 0.227 1.00 52.21 N ATOM 438 CZ ARG A 25 9.866 -9.498 -0.401 1.00 11.31 C ATOM 439 NH1 ARG A 25 8.928 -10.392 -0.695 1.00 51.45 N ATOM 440 NH2 ARG A 25 11.128 -9.733 -0.737 1.00 32.12 N ATOM 0 H ARG A 25 3.937 -8.656 1.516 1.00 51.24 H new ATOM 0 HA ARG A 25 3.907 -7.242 -0.141 1.00 1.45 H new ATOM 0 HB2 ARG A 25 5.805 -5.944 -0.472 1.00 42.35 H new ATOM 0 HB3 ARG A 25 6.088 -6.676 1.095 1.00 42.35 H new ATOM 0 HG2 ARG A 25 7.232 -8.122 -1.251 1.00 50.04 H new ATOM 0 HG3 ARG A 25 7.940 -6.562 -0.881 1.00 50.04 H new ATOM 0 HD2 ARG A 25 8.246 -7.342 1.509 1.00 13.14 H new ATOM 0 HD3 ARG A 25 7.688 -8.928 1.015 1.00 13.14 H new ATOM 0 HE ARG A 25 10.292 -7.698 0.415 1.00 52.21 H new ATOM 0 HH11 ARG A 25 7.957 -10.215 -0.440 1.00 51.45 H new ATOM 0 HH12 ARG A 25 9.179 -11.256 -1.176 1.00 51.45 H new ATOM 0 HH21 ARG A 25 11.851 -9.049 -0.514 1.00 32.12 H new ATOM 0 HH22 ARG A 25 11.375 -10.598 -1.218 1.00 32.12 H new ATOM 454 N PHE A 26 5.122 -7.627 -2.598 1.00 15.22 N ATOM 455 CA PHE A 26 5.180 -8.085 -3.976 1.00 55.21 C ATOM 456 C PHE A 26 6.452 -8.889 -4.226 1.00 24.34 C ATOM 457 O PHE A 26 7.507 -8.575 -3.675 1.00 40.20 O ATOM 458 CB PHE A 26 5.140 -6.891 -4.932 1.00 51.50 C ATOM 459 CG PHE A 26 3.992 -5.955 -4.689 1.00 25.52 C ATOM 460 CD1 PHE A 26 2.724 -6.262 -5.152 1.00 24.25 C ATOM 461 CD2 PHE A 26 4.182 -4.763 -4.006 1.00 20.25 C ATOM 462 CE1 PHE A 26 1.668 -5.402 -4.936 1.00 32.22 C ATOM 463 CE2 PHE A 26 3.127 -3.899 -3.785 1.00 31.54 C ATOM 464 CZ PHE A 26 1.867 -4.219 -4.251 1.00 32.15 C ATOM 0 H PHE A 26 5.294 -6.629 -2.477 1.00 15.22 H new ATOM 0 HA PHE A 26 4.316 -8.725 -4.156 1.00 55.21 H new ATOM 0 HB2 PHE A 26 6.074 -6.336 -4.843 1.00 51.50 H new ATOM 0 HB3 PHE A 26 5.085 -7.260 -5.956 1.00 51.50 H new ATOM 0 HD1 PHE A 26 2.560 -7.185 -5.688 1.00 24.25 H new ATOM 0 HD2 PHE A 26 5.166 -4.507 -3.643 1.00 20.25 H new ATOM 0 HE1 PHE A 26 0.684 -5.654 -5.303 1.00 32.22 H new ATOM 0 HE2 PHE A 26 3.287 -2.975 -3.249 1.00 31.54 H new ATOM 0 HZ PHE A 26 1.040 -3.546 -4.080 1.00 32.15 H new ATOM 557 N ASN A 33 -4.210 -6.151 -9.310 1.00 2.02 N ATOM 558 CA ASN A 33 -4.668 -4.776 -9.141 1.00 51.31 C ATOM 559 C ASN A 33 -3.662 -4.007 -8.295 1.00 2.44 C ATOM 560 O ASN A 33 -3.413 -2.818 -8.509 1.00 1.55 O ATOM 561 CB ASN A 33 -6.039 -4.771 -8.456 1.00 32.34 C ATOM 562 CG ASN A 33 -6.881 -3.550 -8.787 1.00 1.03 C ATOM 563 OD1 ASN A 33 -6.365 -2.485 -9.135 1.00 71.30 O ATOM 564 ND2 ASN A 33 -8.193 -3.699 -8.674 1.00 71.32 N ATOM 0 HA ASN A 33 -4.756 -4.298 -10.117 1.00 51.31 H new ATOM 0 HB2 ASN A 33 -6.585 -5.668 -8.748 1.00 32.34 H new ATOM 0 HB3 ASN A 33 -5.897 -4.822 -7.377 1.00 32.34 H new ATOM 0 HD21 ASN A 33 -8.815 -2.916 -8.878 1.00 71.32 H new ATOM 0 HD22 ASN A 33 -8.581 -4.596 -8.383 1.00 71.32 H new ATOM 571 N LEU A 34 -3.063 -4.724 -7.350 1.00 15.32 N ATOM 572 CA LEU A 34 -2.054 -4.168 -6.457 1.00 52.31 C ATOM 573 C LEU A 34 -0.862 -3.640 -7.248 1.00 31.23 C ATOM 574 O LEU A 34 -0.220 -2.669 -6.852 1.00 74.32 O ATOM 575 CB LEU A 34 -1.579 -5.242 -5.482 1.00 52.23 C ATOM 576 CG LEU A 34 -2.643 -5.806 -4.539 1.00 21.23 C ATOM 577 CD1 LEU A 34 -2.080 -6.977 -3.749 1.00 45.43 C ATOM 578 CD2 LEU A 34 -3.147 -4.731 -3.592 1.00 65.14 C ATOM 0 H LEU A 34 -3.264 -5.710 -7.182 1.00 15.32 H new ATOM 0 HA LEU A 34 -2.502 -3.341 -5.906 1.00 52.31 H new ATOM 0 HB2 LEU A 34 -1.157 -6.066 -6.057 1.00 52.23 H new ATOM 0 HB3 LEU A 34 -0.771 -4.827 -4.880 1.00 52.23 H new ATOM 0 HG LEU A 34 -3.482 -6.156 -5.141 1.00 21.23 H new ATOM 0 HD11 LEU A 34 -2.848 -7.369 -3.082 1.00 45.43 H new ATOM 0 HD12 LEU A 34 -1.763 -7.761 -4.437 1.00 45.43 H new ATOM 0 HD13 LEU A 34 -1.225 -6.642 -3.161 1.00 45.43 H new ATOM 0 HD21 LEU A 34 -3.903 -5.154 -2.930 1.00 65.14 H new ATOM 0 HD22 LEU A 34 -2.316 -4.351 -2.998 1.00 65.14 H new ATOM 0 HD23 LEU A 34 -3.584 -3.915 -4.167 1.00 65.14 H new ATOM 590 N GLY A 35 -0.567 -4.295 -8.363 1.00 3.54 N ATOM 591 CA GLY A 35 0.518 -3.860 -9.220 1.00 24.35 C ATOM 592 C GLY A 35 0.294 -2.462 -9.760 1.00 75.11 C ATOM 593 O GLY A 35 1.227 -1.661 -9.849 1.00 63.30 O ATOM 0 H GLY A 35 -1.063 -5.124 -8.690 1.00 3.54 H new ATOM 0 HA2 GLY A 35 1.453 -3.886 -8.661 1.00 24.35 H new ATOM 0 HA3 GLY A 35 0.624 -4.557 -10.052 1.00 24.35 H new ATOM 597 N GLY A 36 -0.949 -2.169 -10.114 1.00 32.10 N ATOM 598 CA GLY A 36 -1.288 -0.852 -10.612 1.00 63.55 C ATOM 599 C GLY A 36 -1.371 0.152 -9.487 1.00 62.22 C ATOM 600 O GLY A 36 -1.044 1.327 -9.658 1.00 54.54 O ATOM 0 H GLY A 36 -1.731 -2.822 -10.065 1.00 32.10 H new ATOM 0 HA2 GLY A 36 -0.539 -0.530 -11.336 1.00 63.55 H new ATOM 0 HA3 GLY A 36 -2.242 -0.893 -11.137 1.00 63.55 H new ATOM 604 N TRP A 37 -1.818 -0.329 -8.333 1.00 21.04 N ATOM 605 CA TRP A 37 -1.866 0.471 -7.118 1.00 72.13 C ATOM 606 C TRP A 37 -0.471 0.972 -6.756 1.00 33.44 C ATOM 607 O TRP A 37 -0.242 2.177 -6.611 1.00 11.14 O ATOM 608 CB TRP A 37 -2.415 -0.369 -5.968 1.00 24.02 C ATOM 609 CG TRP A 37 -2.774 0.463 -4.792 1.00 33.53 C ATOM 610 CD1 TRP A 37 -3.896 1.215 -4.657 1.00 25.14 C ATOM 611 CD2 TRP A 37 -2.013 0.645 -3.596 1.00 61.21 C ATOM 612 NE1 TRP A 37 -3.877 1.871 -3.459 1.00 13.44 N ATOM 613 CE2 TRP A 37 -2.734 1.531 -2.781 1.00 74.21 C ATOM 614 CE3 TRP A 37 -0.792 0.147 -3.137 1.00 1.12 C ATOM 615 CZ2 TRP A 37 -2.275 1.929 -1.532 1.00 11.35 C ATOM 616 CZ3 TRP A 37 -0.336 0.541 -1.895 1.00 21.33 C ATOM 617 CH2 TRP A 37 -1.077 1.426 -1.104 1.00 65.24 C ATOM 0 H TRP A 37 -2.157 -1.284 -8.215 1.00 21.04 H new ATOM 0 HA TRP A 37 -2.518 1.327 -7.291 1.00 72.13 H new ATOM 0 HB2 TRP A 37 -3.295 -0.916 -6.307 1.00 24.02 H new ATOM 0 HB3 TRP A 37 -1.672 -1.110 -5.674 1.00 24.02 H new ATOM 0 HD1 TRP A 37 -4.687 1.284 -5.389 1.00 25.14 H new ATOM 0 HE1 TRP A 37 -4.597 2.511 -3.123 1.00 13.44 H new ATOM 0 HE3 TRP A 37 -0.214 -0.535 -3.743 1.00 1.12 H new ATOM 0 HZ2 TRP A 37 -2.845 2.612 -0.920 1.00 11.35 H new ATOM 0 HZ3 TRP A 37 0.606 0.161 -1.529 1.00 21.33 H new ATOM 0 HH2 TRP A 37 -0.696 1.718 -0.137 1.00 65.24 H new ATOM 628 N CYS A 38 0.455 0.029 -6.632 1.00 11.41 N ATOM 629 CA CYS A 38 1.824 0.327 -6.234 1.00 53.50 C ATOM 630 C CYS A 38 2.515 1.234 -7.249 1.00 3.41 C ATOM 631 O CYS A 38 3.189 2.187 -6.867 1.00 11.43 O ATOM 632 CB CYS A 38 2.617 -0.975 -6.065 1.00 60.24 C ATOM 633 SG CYS A 38 4.344 -0.737 -5.582 1.00 54.21 S ATOM 0 H CYS A 38 0.278 -0.961 -6.804 1.00 11.41 H new ATOM 0 HA CYS A 38 1.790 0.855 -5.281 1.00 53.50 H new ATOM 0 HB2 CYS A 38 2.124 -1.592 -5.314 1.00 60.24 H new ATOM 0 HB3 CYS A 38 2.587 -1.529 -7.003 1.00 60.24 H new ATOM 0 HG CYS A 38 4.925 -1.894 -5.464 1.00 54.21 H new ATOM 639 N HIS A 39 2.320 0.946 -8.538 1.00 75.44 N ATOM 640 CA HIS A 39 2.986 1.690 -9.612 1.00 33.43 C ATOM 641 C HIS A 39 2.784 3.194 -9.472 1.00 4.33 C ATOM 642 O HIS A 39 3.720 3.974 -9.660 1.00 64.13 O ATOM 643 CB HIS A 39 2.483 1.228 -10.983 1.00 44.45 C ATOM 644 CG HIS A 39 3.397 0.251 -11.656 1.00 34.30 C ATOM 645 ND1 HIS A 39 3.043 -1.050 -11.940 1.00 74.14 N ATOM 646 CD2 HIS A 39 4.662 0.402 -12.113 1.00 40.21 C ATOM 647 CE1 HIS A 39 4.051 -1.656 -12.538 1.00 25.40 C ATOM 648 NE2 HIS A 39 5.045 -0.797 -12.656 1.00 54.20 N ATOM 0 H HIS A 39 1.705 0.201 -8.865 1.00 75.44 H new ATOM 0 HA HIS A 39 4.053 1.483 -9.529 1.00 33.43 H new ATOM 0 HB2 HIS A 39 1.500 0.772 -10.866 1.00 44.45 H new ATOM 0 HB3 HIS A 39 2.356 2.098 -11.627 1.00 44.45 H new ATOM 0 HD1 HIS A 39 2.143 -1.478 -11.722 1.00 74.14 H new ATOM 0 HD2 HIS A 39 5.259 1.300 -12.060 1.00 40.21 H new ATOM 0 HE1 HIS A 39 4.061 -2.682 -12.874 1.00 25.40 H new ATOM 657 N THR A 40 1.577 3.594 -9.124 1.00 55.24 N ATOM 658 CA THR A 40 1.257 5.001 -8.989 1.00 33.12 C ATOM 659 C THR A 40 1.868 5.593 -7.718 1.00 72.34 C ATOM 660 O THR A 40 2.565 6.610 -7.759 1.00 4.52 O ATOM 661 CB THR A 40 -0.267 5.206 -8.948 1.00 43.50 C ATOM 662 OG1 THR A 40 -0.896 4.347 -9.907 1.00 72.21 O ATOM 663 CG2 THR A 40 -0.632 6.652 -9.248 1.00 12.23 C ATOM 0 H THR A 40 0.800 2.963 -8.929 1.00 55.24 H new ATOM 0 HA THR A 40 1.677 5.512 -9.856 1.00 33.12 H new ATOM 0 HB THR A 40 -0.617 4.961 -7.945 1.00 43.50 H new ATOM 0 HG1 THR A 40 -0.958 3.440 -9.542 1.00 72.21 H new ATOM 0 HG21 THR A 40 -1.715 6.769 -9.212 1.00 12.23 H new ATOM 0 HG22 THR A 40 -0.172 7.305 -8.506 1.00 12.23 H new ATOM 0 HG23 THR A 40 -0.271 6.920 -10.241 1.00 12.23 H new ATOM 671 N GLN A 41 1.627 4.934 -6.593 1.00 4.50 N ATOM 672 CA GLN A 41 1.923 5.519 -5.297 1.00 53.33 C ATOM 673 C GLN A 41 3.365 5.306 -4.842 1.00 73.01 C ATOM 674 O GLN A 41 3.812 5.962 -3.903 1.00 5.12 O ATOM 675 CB GLN A 41 0.928 5.014 -4.266 1.00 63.24 C ATOM 676 CG GLN A 41 -0.413 5.705 -4.407 1.00 14.14 C ATOM 677 CD GLN A 41 -1.544 4.915 -3.816 1.00 1.35 C ATOM 678 OE1 GLN A 41 -1.886 5.068 -2.648 1.00 35.22 O ATOM 679 NE2 GLN A 41 -2.130 4.058 -4.628 1.00 0.13 N ATOM 0 H GLN A 41 1.228 3.996 -6.554 1.00 4.50 H new ATOM 0 HA GLN A 41 1.817 6.599 -5.401 1.00 53.33 H new ATOM 0 HB2 GLN A 41 0.798 3.938 -4.380 1.00 63.24 H new ATOM 0 HB3 GLN A 41 1.323 5.183 -3.264 1.00 63.24 H new ATOM 0 HG2 GLN A 41 -0.366 6.680 -3.922 1.00 14.14 H new ATOM 0 HG3 GLN A 41 -0.614 5.883 -5.463 1.00 14.14 H new ATOM 0 HE21 GLN A 41 -1.809 3.967 -5.592 1.00 0.13 H new ATOM 0 HE22 GLN A 41 -2.905 3.486 -4.293 1.00 0.13 H new ATOM 688 N ARG A 42 4.104 4.420 -5.504 1.00 75.14 N ATOM 689 CA ARG A 42 5.532 4.278 -5.214 1.00 31.23 C ATOM 690 C ARG A 42 6.259 5.569 -5.583 1.00 24.02 C ATOM 691 O ARG A 42 7.321 5.888 -5.047 1.00 32.12 O ATOM 692 CB ARG A 42 6.135 3.069 -5.957 1.00 24.45 C ATOM 693 CG ARG A 42 6.005 3.120 -7.477 1.00 52.21 C ATOM 694 CD ARG A 42 7.115 3.934 -8.125 1.00 11.11 C ATOM 695 NE ARG A 42 6.862 4.178 -9.542 1.00 53.23 N ATOM 696 CZ ARG A 42 7.719 4.796 -10.352 1.00 42.14 C ATOM 697 NH1 ARG A 42 8.878 5.247 -9.884 1.00 23.30 N ATOM 698 NH2 ARG A 42 7.410 4.970 -11.628 1.00 52.22 N ATOM 0 H ARG A 42 3.749 3.799 -6.232 1.00 75.14 H new ATOM 0 HA ARG A 42 5.657 4.095 -4.147 1.00 31.23 H new ATOM 0 HB2 ARG A 42 7.191 2.992 -5.699 1.00 24.45 H new ATOM 0 HB3 ARG A 42 5.652 2.161 -5.596 1.00 24.45 H new ATOM 0 HG2 ARG A 42 6.022 2.105 -7.875 1.00 52.21 H new ATOM 0 HG3 ARG A 42 5.039 3.551 -7.743 1.00 52.21 H new ATOM 0 HD2 ARG A 42 7.215 4.887 -7.606 1.00 11.11 H new ATOM 0 HD3 ARG A 42 8.063 3.408 -8.012 1.00 11.11 H new ATOM 0 HE ARG A 42 5.977 3.856 -9.934 1.00 53.23 H new ATOM 0 HH11 ARG A 42 9.115 5.120 -8.900 1.00 23.30 H new ATOM 0 HH12 ARG A 42 9.531 5.720 -10.509 1.00 23.30 H new ATOM 0 HH21 ARG A 42 6.518 4.631 -11.987 1.00 52.22 H new ATOM 0 HH22 ARG A 42 8.064 5.443 -12.251 1.00 52.22 H new ATOM 712 N LYS A 43 5.657 6.310 -6.502 1.00 51.44 N ATOM 713 CA LYS A 43 6.157 7.593 -6.928 1.00 71.42 C ATOM 714 C LYS A 43 5.792 8.658 -5.899 1.00 51.40 C ATOM 715 O LYS A 43 6.626 9.472 -5.506 1.00 4.31 O ATOM 716 CB LYS A 43 5.523 7.909 -8.270 1.00 74.21 C ATOM 717 CG LYS A 43 5.880 9.256 -8.838 1.00 3.24 C ATOM 718 CD LYS A 43 4.839 9.674 -9.852 1.00 22.13 C ATOM 719 CE LYS A 43 4.667 8.636 -10.950 1.00 53.31 C ATOM 720 NZ LYS A 43 5.780 8.673 -11.937 1.00 51.10 N ATOM 0 H LYS A 43 4.798 6.027 -6.974 1.00 51.44 H new ATOM 0 HA LYS A 43 7.243 7.575 -7.021 1.00 71.42 H new ATOM 0 HB2 LYS A 43 5.817 7.140 -8.984 1.00 74.21 H new ATOM 0 HB3 LYS A 43 4.440 7.850 -8.166 1.00 74.21 H new ATOM 0 HG2 LYS A 43 5.940 9.994 -8.038 1.00 3.24 H new ATOM 0 HG3 LYS A 43 6.863 9.214 -9.308 1.00 3.24 H new ATOM 0 HD2 LYS A 43 3.885 9.831 -9.349 1.00 22.13 H new ATOM 0 HD3 LYS A 43 5.127 10.627 -10.296 1.00 22.13 H new ATOM 0 HE2 LYS A 43 4.612 7.643 -10.504 1.00 53.31 H new ATOM 0 HE3 LYS A 43 3.721 8.807 -11.465 1.00 53.31 H new ATOM 0 HZ1 LYS A 43 5.621 7.949 -12.667 1.00 51.10 H new ATOM 0 HZ2 LYS A 43 5.817 9.612 -12.383 1.00 51.10 H new ATOM 0 HZ3 LYS A 43 6.680 8.484 -11.452 1.00 51.10 H new ATOM 734 N MET A 44 4.534 8.634 -5.471 1.00 13.12 N ATOM 735 CA MET A 44 4.044 9.553 -4.444 1.00 1.45 C ATOM 736 C MET A 44 4.815 9.361 -3.144 1.00 34.33 C ATOM 737 O MET A 44 4.985 10.298 -2.364 1.00 34.52 O ATOM 738 CB MET A 44 2.550 9.330 -4.190 1.00 22.44 C ATOM 739 CG MET A 44 1.740 9.161 -5.460 1.00 44.32 C ATOM 740 SD MET A 44 2.016 10.490 -6.642 1.00 64.40 S ATOM 741 CE MET A 44 1.235 9.790 -8.087 1.00 4.15 C ATOM 0 H MET A 44 3.830 7.984 -5.821 1.00 13.12 H new ATOM 0 HA MET A 44 4.196 10.571 -4.803 1.00 1.45 H new ATOM 0 HB2 MET A 44 2.424 8.444 -3.567 1.00 22.44 H new ATOM 0 HB3 MET A 44 2.155 10.175 -3.626 1.00 22.44 H new ATOM 0 HG2 MET A 44 1.995 8.208 -5.925 1.00 44.32 H new ATOM 0 HG3 MET A 44 0.680 9.119 -5.207 1.00 44.32 H new ATOM 0 HE1 MET A 44 1.189 10.541 -8.876 1.00 4.15 H new ATOM 0 HE2 MET A 44 1.813 8.934 -8.434 1.00 4.15 H new ATOM 0 HE3 MET A 44 0.225 9.467 -7.834 1.00 4.15 H new ATOM 751 N ARG A 45 5.254 8.128 -2.917 1.00 14.21 N ATOM 752 CA ARG A 45 6.105 7.791 -1.779 1.00 31.51 C ATOM 753 C ARG A 45 7.397 8.595 -1.819 1.00 51.15 C ATOM 754 O ARG A 45 7.817 9.163 -0.814 1.00 53.10 O ATOM 755 CB ARG A 45 6.406 6.286 -1.795 1.00 32.15 C ATOM 756 CG ARG A 45 7.581 5.849 -0.923 1.00 14.03 C ATOM 757 CD ARG A 45 7.336 6.083 0.558 1.00 53.34 C ATOM 758 NE ARG A 45 8.419 5.525 1.371 1.00 22.12 N ATOM 759 CZ ARG A 45 8.754 5.953 2.587 1.00 32.23 C ATOM 760 NH1 ARG A 45 8.090 6.951 3.157 1.00 50.22 N ATOM 761 NH2 ARG A 45 9.766 5.376 3.226 1.00 63.10 N ATOM 0 H ARG A 45 5.031 7.333 -3.516 1.00 14.21 H new ATOM 0 HA ARG A 45 5.582 8.042 -0.856 1.00 31.51 H new ATOM 0 HB2 ARG A 45 5.514 5.750 -1.470 1.00 32.15 H new ATOM 0 HB3 ARG A 45 6.604 5.982 -2.823 1.00 32.15 H new ATOM 0 HG2 ARG A 45 7.778 4.790 -1.091 1.00 14.03 H new ATOM 0 HG3 ARG A 45 8.476 6.392 -1.229 1.00 14.03 H new ATOM 0 HD2 ARG A 45 7.248 7.152 0.750 1.00 53.34 H new ATOM 0 HD3 ARG A 45 6.389 5.628 0.848 1.00 53.34 H new ATOM 0 HE ARG A 45 8.956 4.752 0.977 1.00 22.12 H new ATOM 0 HH11 ARG A 45 7.316 7.396 2.663 1.00 50.22 H new ATOM 0 HH12 ARG A 45 8.353 7.272 4.089 1.00 50.22 H new ATOM 0 HH21 ARG A 45 10.279 4.612 2.785 1.00 63.10 H new ATOM 0 HH22 ARG A 45 10.030 5.697 4.158 1.00 63.10 H new ATOM 775 N LYS A 46 8.008 8.656 -2.991 1.00 51.23 N ATOM 776 CA LYS A 46 9.261 9.376 -3.156 1.00 1.21 C ATOM 777 C LYS A 46 9.005 10.878 -3.070 1.00 42.24 C ATOM 778 O LYS A 46 9.737 11.607 -2.407 1.00 41.25 O ATOM 779 CB LYS A 46 9.901 9.018 -4.504 1.00 10.21 C ATOM 780 CG LYS A 46 11.426 9.053 -4.500 1.00 73.55 C ATOM 781 CD LYS A 46 11.970 10.458 -4.285 1.00 55.01 C ATOM 782 CE LYS A 46 11.776 11.339 -5.510 1.00 45.45 C ATOM 783 NZ LYS A 46 12.424 10.763 -6.720 1.00 15.02 N ATOM 0 H LYS A 46 7.657 8.216 -3.842 1.00 51.23 H new ATOM 0 HA LYS A 46 9.948 9.089 -2.360 1.00 1.21 H new ATOM 0 HB2 LYS A 46 9.572 8.021 -4.796 1.00 10.21 H new ATOM 0 HB3 LYS A 46 9.535 9.710 -5.263 1.00 10.21 H new ATOM 0 HG2 LYS A 46 11.800 8.397 -3.715 1.00 73.55 H new ATOM 0 HG3 LYS A 46 11.799 8.662 -5.447 1.00 73.55 H new ATOM 0 HD2 LYS A 46 11.471 10.913 -3.429 1.00 55.01 H new ATOM 0 HD3 LYS A 46 13.031 10.403 -4.043 1.00 55.01 H new ATOM 0 HE2 LYS A 46 10.710 11.470 -5.697 1.00 45.45 H new ATOM 0 HE3 LYS A 46 12.189 12.328 -5.314 1.00 45.45 H new ATOM 0 HZ1 LYS A 46 12.569 11.513 -7.426 1.00 15.02 H new ATOM 0 HZ2 LYS A 46 13.342 10.351 -6.459 1.00 15.02 H new ATOM 0 HZ3 LYS A 46 11.814 10.023 -7.122 1.00 15.02 H new ATOM 797 N GLN A 47 7.946 11.318 -3.736 1.00 25.25 N ATOM 798 CA GLN A 47 7.554 12.728 -3.741 1.00 74.33 C ATOM 799 C GLN A 47 7.117 13.201 -2.353 1.00 53.43 C ATOM 800 O GLN A 47 6.996 14.403 -2.112 1.00 41.15 O ATOM 801 CB GLN A 47 6.422 12.962 -4.743 1.00 61.52 C ATOM 802 CG GLN A 47 6.815 12.686 -6.182 1.00 34.33 C ATOM 803 CD GLN A 47 5.725 13.065 -7.163 1.00 55.05 C ATOM 804 OE1 GLN A 47 5.683 14.190 -7.658 1.00 44.12 O ATOM 805 NE2 GLN A 47 4.829 12.135 -7.444 1.00 25.13 N ATOM 0 H GLN A 47 7.335 10.714 -4.286 1.00 25.25 H new ATOM 0 HA GLN A 47 8.429 13.307 -4.036 1.00 74.33 H new ATOM 0 HB2 GLN A 47 5.577 12.326 -4.478 1.00 61.52 H new ATOM 0 HB3 GLN A 47 6.083 13.995 -4.660 1.00 61.52 H new ATOM 0 HG2 GLN A 47 7.723 13.240 -6.420 1.00 34.33 H new ATOM 0 HG3 GLN A 47 7.049 11.627 -6.295 1.00 34.33 H new ATOM 0 HE21 GLN A 47 4.898 11.213 -7.013 1.00 25.13 H new ATOM 0 HE22 GLN A 47 4.068 12.339 -8.092 1.00 25.13 H new ATOM 814 N GLY A 48 6.871 12.256 -1.453 1.00 62.52 N ATOM 815 CA GLY A 48 6.483 12.594 -0.097 1.00 41.15 C ATOM 816 C GLY A 48 5.077 13.153 -0.020 1.00 22.22 C ATOM 817 O GLY A 48 4.744 13.904 0.898 1.00 62.21 O ATOM 0 H GLY A 48 6.934 11.255 -1.640 1.00 62.52 H new ATOM 0 HA2 GLY A 48 6.552 11.705 0.530 1.00 41.15 H new ATOM 0 HA3 GLY A 48 7.184 13.324 0.307 1.00 41.15 H new ATOM 821 N LYS A 49 4.243 12.773 -0.975 1.00 1.00 N ATOM 822 CA LYS A 49 2.887 13.300 -1.052 1.00 33.30 C ATOM 823 C LYS A 49 1.865 12.227 -0.710 1.00 23.34 C ATOM 824 O LYS A 49 0.664 12.493 -0.659 1.00 44.02 O ATOM 825 CB LYS A 49 2.610 13.867 -2.444 1.00 52.23 C ATOM 826 CG LYS A 49 2.835 12.872 -3.569 1.00 32.04 C ATOM 827 CD LYS A 49 2.335 13.417 -4.895 1.00 12.10 C ATOM 828 CE LYS A 49 0.847 13.710 -4.834 1.00 11.35 C ATOM 829 NZ LYS A 49 0.332 14.262 -6.113 1.00 20.14 N ATOM 0 H LYS A 49 4.479 12.103 -1.707 1.00 1.00 H new ATOM 0 HA LYS A 49 2.798 14.104 -0.321 1.00 33.30 H new ATOM 0 HB2 LYS A 49 1.579 14.219 -2.484 1.00 52.23 H new ATOM 0 HB3 LYS A 49 3.249 14.735 -2.606 1.00 52.23 H new ATOM 0 HG2 LYS A 49 3.897 12.641 -3.646 1.00 32.04 H new ATOM 0 HG3 LYS A 49 2.321 11.938 -3.340 1.00 32.04 H new ATOM 0 HD2 LYS A 49 2.879 14.327 -5.147 1.00 12.10 H new ATOM 0 HD3 LYS A 49 2.536 12.696 -5.688 1.00 12.10 H new ATOM 0 HE2 LYS A 49 0.308 12.794 -4.592 1.00 11.35 H new ATOM 0 HE3 LYS A 49 0.650 14.418 -4.029 1.00 11.35 H new ATOM 0 HZ1 LYS A 49 -0.688 14.447 -6.026 1.00 20.14 H new ATOM 0 HZ2 LYS A 49 0.827 15.150 -6.332 1.00 20.14 H new ATOM 0 HZ3 LYS A 49 0.495 13.576 -6.878 1.00 20.14 H new ATOM 843 N LEU A 50 2.351 11.012 -0.502 1.00 54.32 N ATOM 844 CA LEU A 50 1.505 9.909 -0.052 1.00 23.42 C ATOM 845 C LEU A 50 0.851 10.265 1.288 1.00 63.24 C ATOM 846 O LEU A 50 1.492 10.875 2.144 1.00 75.41 O ATOM 847 CB LEU A 50 2.359 8.644 0.113 1.00 55.50 C ATOM 848 CG LEU A 50 2.173 7.547 -0.940 1.00 34.25 C ATOM 849 CD1 LEU A 50 3.059 6.356 -0.608 1.00 0.54 C ATOM 850 CD2 LEU A 50 0.722 7.109 -1.023 1.00 33.40 C ATOM 0 H LEU A 50 3.330 10.761 -0.637 1.00 54.32 H new ATOM 0 HA LEU A 50 0.726 9.730 -0.793 1.00 23.42 H new ATOM 0 HB2 LEU A 50 3.408 8.939 0.115 1.00 55.50 H new ATOM 0 HB3 LEU A 50 2.147 8.215 1.092 1.00 55.50 H new ATOM 0 HG LEU A 50 2.460 7.952 -1.910 1.00 34.25 H new ATOM 0 HD11 LEU A 50 2.922 5.580 -1.361 1.00 0.54 H new ATOM 0 HD12 LEU A 50 4.103 6.671 -0.597 1.00 0.54 H new ATOM 0 HD13 LEU A 50 2.788 5.963 0.372 1.00 0.54 H new ATOM 0 HD21 LEU A 50 0.620 6.330 -1.778 1.00 33.40 H new ATOM 0 HD22 LEU A 50 0.403 6.721 -0.056 1.00 33.40 H new ATOM 0 HD23 LEU A 50 0.100 7.962 -1.295 1.00 33.40 H new ATOM 862 N PRO A 51 -0.423 9.892 1.487 1.00 11.33 N ATOM 863 CA PRO A 51 -1.128 10.119 2.745 1.00 40.14 C ATOM 864 C PRO A 51 -0.597 9.245 3.870 1.00 5.51 C ATOM 865 O PRO A 51 -0.441 8.030 3.713 1.00 34.42 O ATOM 866 CB PRO A 51 -2.585 9.747 2.437 1.00 44.33 C ATOM 867 CG PRO A 51 -2.664 9.665 0.952 1.00 64.43 C ATOM 868 CD PRO A 51 -1.293 9.278 0.488 1.00 11.24 C ATOM 0 HA PRO A 51 -1.004 11.147 3.086 1.00 40.14 H new ATOM 0 HB2 PRO A 51 -2.854 8.797 2.898 1.00 44.33 H new ATOM 0 HB3 PRO A 51 -3.273 10.497 2.827 1.00 44.33 H new ATOM 0 HG2 PRO A 51 -3.404 8.928 0.640 1.00 64.43 H new ATOM 0 HG3 PRO A 51 -2.966 10.621 0.524 1.00 64.43 H new ATOM 0 HD2 PRO A 51 -1.169 8.196 0.455 1.00 11.24 H new ATOM 0 HD3 PRO A 51 -1.085 9.653 -0.514 1.00 11.24 H new ATOM 876 N ASN A 52 -0.331 9.875 4.999 1.00 73.54 N ATOM 877 CA ASN A 52 0.135 9.181 6.190 1.00 62.04 C ATOM 878 C ASN A 52 -0.877 8.135 6.644 1.00 54.32 C ATOM 879 O ASN A 52 -0.497 7.084 7.156 1.00 43.33 O ATOM 880 CB ASN A 52 0.408 10.188 7.311 1.00 31.20 C ATOM 881 CG ASN A 52 0.698 9.517 8.640 1.00 62.31 C ATOM 882 OD1 ASN A 52 1.840 9.162 8.935 1.00 63.54 O ATOM 883 ND2 ASN A 52 -0.330 9.352 9.453 1.00 31.44 N ATOM 0 H ASN A 52 -0.431 10.883 5.119 1.00 73.54 H new ATOM 0 HA ASN A 52 1.063 8.664 5.947 1.00 62.04 H new ATOM 0 HB2 ASN A 52 1.255 10.815 7.033 1.00 31.20 H new ATOM 0 HB3 ASN A 52 -0.454 10.846 7.421 1.00 31.20 H new ATOM 0 HD21 ASN A 52 -0.194 8.916 10.365 1.00 31.44 H new ATOM 0 HD22 ASN A 52 -1.260 9.661 9.169 1.00 31.44 H new ATOM 890 N ASP A 53 -2.167 8.431 6.448 1.00 44.12 N ATOM 891 CA ASP A 53 -3.236 7.476 6.766 1.00 43.12 C ATOM 892 C ASP A 53 -2.951 6.139 6.108 1.00 42.31 C ATOM 893 O ASP A 53 -2.905 5.101 6.760 1.00 14.02 O ATOM 894 CB ASP A 53 -4.595 7.964 6.251 1.00 2.02 C ATOM 895 CG ASP A 53 -5.088 9.238 6.901 1.00 13.31 C ATOM 896 OD1 ASP A 53 -5.643 9.164 8.016 1.00 75.43 O ATOM 897 OD2 ASP A 53 -4.956 10.317 6.279 1.00 74.22 O ATOM 0 H ASP A 53 -2.496 9.320 6.072 1.00 44.12 H new ATOM 0 HA ASP A 53 -3.268 7.380 7.851 1.00 43.12 H new ATOM 0 HB2 ASP A 53 -4.527 8.122 5.175 1.00 2.02 H new ATOM 0 HB3 ASP A 53 -5.334 7.179 6.411 1.00 2.02 H new ATOM 902 N ARG A 54 -2.730 6.199 4.807 1.00 73.44 N ATOM 903 CA ARG A 54 -2.456 5.025 4.001 1.00 71.23 C ATOM 904 C ARG A 54 -1.105 4.421 4.350 1.00 34.13 C ATOM 905 O ARG A 54 -0.986 3.214 4.553 1.00 23.42 O ATOM 906 CB ARG A 54 -2.495 5.412 2.531 1.00 53.25 C ATOM 907 CG ARG A 54 -2.497 4.234 1.587 1.00 43.13 C ATOM 908 CD ARG A 54 -2.853 4.676 0.188 1.00 54.20 C ATOM 909 NE ARG A 54 -4.279 4.989 0.070 1.00 55.35 N ATOM 910 CZ ARG A 54 -4.776 5.991 -0.656 1.00 31.04 C ATOM 911 NH1 ARG A 54 -3.970 6.751 -1.389 1.00 12.24 N ATOM 912 NH2 ARG A 54 -6.087 6.212 -0.667 1.00 32.11 N ATOM 0 H ARG A 54 -2.736 7.071 4.277 1.00 73.44 H new ATOM 0 HA ARG A 54 -3.217 4.272 4.206 1.00 71.23 H new ATOM 0 HB2 ARG A 54 -3.385 6.013 2.347 1.00 53.25 H new ATOM 0 HB3 ARG A 54 -1.634 6.042 2.308 1.00 53.25 H new ATOM 0 HG2 ARG A 54 -1.515 3.760 1.586 1.00 43.13 H new ATOM 0 HG3 ARG A 54 -3.212 3.486 1.931 1.00 43.13 H new ATOM 0 HD2 ARG A 54 -2.264 5.553 -0.078 1.00 54.20 H new ATOM 0 HD3 ARG A 54 -2.592 3.890 -0.520 1.00 54.20 H new ATOM 0 HE ARG A 54 -4.938 4.399 0.579 1.00 55.35 H new ATOM 0 HH11 ARG A 54 -2.966 6.569 -1.398 1.00 12.24 H new ATOM 0 HH12 ARG A 54 -4.355 7.516 -1.943 1.00 12.24 H new ATOM 0 HH21 ARG A 54 -6.709 5.616 -0.121 1.00 32.11 H new ATOM 0 HH22 ARG A 54 -6.470 6.978 -1.221 1.00 32.11 H new ATOM 926 N ARG A 55 -0.096 5.274 4.402 1.00 1.13 N ATOM 927 CA ARG A 55 1.251 4.869 4.794 1.00 23.21 C ATOM 928 C ARG A 55 1.226 4.076 6.105 1.00 42.41 C ATOM 929 O ARG A 55 1.915 3.065 6.240 1.00 45.53 O ATOM 930 CB ARG A 55 2.152 6.115 4.918 1.00 71.04 C ATOM 931 CG ARG A 55 3.594 5.825 5.324 1.00 23.52 C ATOM 932 CD ARG A 55 3.758 5.790 6.837 1.00 50.33 C ATOM 933 NE ARG A 55 5.089 5.336 7.240 1.00 21.31 N ATOM 934 CZ ARG A 55 5.467 5.196 8.510 1.00 45.52 C ATOM 935 NH1 ARG A 55 4.642 5.532 9.492 1.00 13.12 N ATOM 936 NH2 ARG A 55 6.680 4.740 8.794 1.00 15.52 N ATOM 0 H ARG A 55 -0.183 6.265 4.175 1.00 1.13 H new ATOM 0 HA ARG A 55 1.660 4.214 4.024 1.00 23.21 H new ATOM 0 HB2 ARG A 55 2.157 6.639 3.962 1.00 71.04 H new ATOM 0 HB3 ARG A 55 1.713 6.792 5.650 1.00 71.04 H new ATOM 0 HG2 ARG A 55 3.905 4.869 4.902 1.00 23.52 H new ATOM 0 HG3 ARG A 55 4.250 6.588 4.905 1.00 23.52 H new ATOM 0 HD2 ARG A 55 3.577 6.785 7.243 1.00 50.33 H new ATOM 0 HD3 ARG A 55 3.005 5.129 7.267 1.00 50.33 H new ATOM 0 HE ARG A 55 5.765 5.114 6.509 1.00 21.31 H new ATOM 0 HH11 ARG A 55 3.715 5.899 9.276 1.00 13.12 H new ATOM 0 HH12 ARG A 55 4.934 5.424 10.463 1.00 13.12 H new ATOM 0 HH21 ARG A 55 7.323 4.497 8.040 1.00 15.52 H new ATOM 0 HH22 ARG A 55 6.970 4.633 9.766 1.00 15.52 H new ATOM 950 N LEU A 56 0.416 4.522 7.057 1.00 14.34 N ATOM 951 CA LEU A 56 0.325 3.855 8.350 1.00 61.34 C ATOM 952 C LEU A 56 -0.370 2.501 8.223 1.00 71.44 C ATOM 953 O LEU A 56 0.002 1.542 8.896 1.00 74.23 O ATOM 954 CB LEU A 56 -0.420 4.739 9.354 1.00 3.21 C ATOM 955 CG LEU A 56 -0.299 4.305 10.816 1.00 44.22 C ATOM 956 CD1 LEU A 56 1.153 4.328 11.265 1.00 61.23 C ATOM 957 CD2 LEU A 56 -1.144 5.201 11.709 1.00 71.23 C ATOM 0 H LEU A 56 -0.186 5.340 6.959 1.00 14.34 H new ATOM 0 HA LEU A 56 1.339 3.684 8.713 1.00 61.34 H new ATOM 0 HB2 LEU A 56 -0.048 5.759 9.262 1.00 3.21 H new ATOM 0 HB3 LEU A 56 -1.476 4.759 9.083 1.00 3.21 H new ATOM 0 HG LEU A 56 -0.668 3.283 10.900 1.00 44.22 H new ATOM 0 HD11 LEU A 56 1.216 4.016 12.307 1.00 61.23 H new ATOM 0 HD12 LEU A 56 1.736 3.646 10.646 1.00 61.23 H new ATOM 0 HD13 LEU A 56 1.549 5.338 11.164 1.00 61.23 H new ATOM 0 HD21 LEU A 56 -1.046 4.878 12.745 1.00 71.23 H new ATOM 0 HD22 LEU A 56 -0.803 6.232 11.617 1.00 71.23 H new ATOM 0 HD23 LEU A 56 -2.189 5.136 11.406 1.00 71.23 H new ATOM 969 N LEU A 57 -1.364 2.424 7.345 1.00 1.42 N ATOM 970 CA LEU A 57 -2.105 1.183 7.126 1.00 35.20 C ATOM 971 C LEU A 57 -1.179 0.086 6.610 1.00 41.25 C ATOM 972 O LEU A 57 -1.245 -1.063 7.057 1.00 34.11 O ATOM 973 CB LEU A 57 -3.244 1.409 6.128 1.00 33.44 C ATOM 974 CG LEU A 57 -4.244 2.502 6.510 1.00 42.33 C ATOM 975 CD1 LEU A 57 -5.343 2.613 5.468 1.00 2.12 C ATOM 976 CD2 LEU A 57 -4.842 2.238 7.881 1.00 44.01 C ATOM 0 H LEU A 57 -1.677 3.207 6.771 1.00 1.42 H new ATOM 0 HA LEU A 57 -2.526 0.868 8.081 1.00 35.20 H new ATOM 0 HB2 LEU A 57 -2.811 1.659 5.159 1.00 33.44 H new ATOM 0 HB3 LEU A 57 -3.786 0.472 6.003 1.00 33.44 H new ATOM 0 HG LEU A 57 -3.705 3.449 6.549 1.00 42.33 H new ATOM 0 HD11 LEU A 57 -6.043 3.396 5.759 1.00 2.12 H new ATOM 0 HD12 LEU A 57 -4.904 2.860 4.501 1.00 2.12 H new ATOM 0 HD13 LEU A 57 -5.872 1.663 5.394 1.00 2.12 H new ATOM 0 HD21 LEU A 57 -5.549 3.030 8.128 1.00 44.01 H new ATOM 0 HD22 LEU A 57 -5.359 1.279 7.874 1.00 44.01 H new ATOM 0 HD23 LEU A 57 -4.047 2.216 8.627 1.00 44.01 H new ATOM 988 N LEU A 58 -0.313 0.453 5.675 1.00 3.31 N ATOM 989 CA LEU A 58 0.637 -0.493 5.099 1.00 55.33 C ATOM 990 C LEU A 58 1.665 -0.938 6.132 1.00 43.52 C ATOM 991 O LEU A 58 2.043 -2.107 6.182 1.00 73.41 O ATOM 992 CB LEU A 58 1.350 0.112 3.886 1.00 54.42 C ATOM 993 CG LEU A 58 0.608 -0.005 2.548 1.00 52.31 C ATOM 994 CD1 LEU A 58 -0.714 0.746 2.579 1.00 55.24 C ATOM 995 CD2 LEU A 58 1.480 0.517 1.419 1.00 51.34 C ATOM 0 H LEU A 58 -0.248 1.399 5.298 1.00 3.31 H new ATOM 0 HA LEU A 58 0.069 -1.365 4.773 1.00 55.33 H new ATOM 0 HB2 LEU A 58 1.535 1.167 4.086 1.00 54.42 H new ATOM 0 HB3 LEU A 58 2.323 -0.368 3.783 1.00 54.42 H new ATOM 0 HG LEU A 58 0.391 -1.059 2.376 1.00 52.31 H new ATOM 0 HD11 LEU A 58 -1.214 0.643 1.616 1.00 55.24 H new ATOM 0 HD12 LEU A 58 -1.349 0.333 3.363 1.00 55.24 H new ATOM 0 HD13 LEU A 58 -0.528 1.801 2.780 1.00 55.24 H new ATOM 0 HD21 LEU A 58 0.943 0.429 0.474 1.00 51.34 H new ATOM 0 HD22 LEU A 58 1.724 1.564 1.602 1.00 51.34 H new ATOM 0 HD23 LEU A 58 2.399 -0.067 1.370 1.00 51.34 H new ATOM 1007 N ASP A 59 2.107 -0.011 6.963 1.00 24.44 N ATOM 1008 CA ASP A 59 3.095 -0.328 7.986 1.00 70.03 C ATOM 1009 C ASP A 59 2.467 -1.190 9.078 1.00 3.51 C ATOM 1010 O ASP A 59 3.141 -2.003 9.714 1.00 22.14 O ATOM 1011 CB ASP A 59 3.672 0.950 8.592 1.00 71.12 C ATOM 1012 CG ASP A 59 4.925 0.684 9.399 1.00 64.33 C ATOM 1013 OD1 ASP A 59 6.022 0.651 8.800 1.00 53.32 O ATOM 1014 OD2 ASP A 59 4.825 0.505 10.630 1.00 53.14 O ATOM 0 H ASP A 59 1.802 0.962 6.953 1.00 24.44 H new ATOM 0 HA ASP A 59 3.906 -0.886 7.519 1.00 70.03 H new ATOM 0 HB2 ASP A 59 3.899 1.658 7.795 1.00 71.12 H new ATOM 0 HB3 ASP A 59 2.923 1.418 9.231 1.00 71.12 H new ATOM 1019 N LYS A 60 1.163 -1.018 9.277 1.00 45.15 N ATOM 1020 CA LYS A 60 0.423 -1.774 10.256 1.00 12.22 C ATOM 1021 C LYS A 60 0.361 -3.246 9.852 1.00 42.01 C ATOM 1022 O LYS A 60 0.608 -4.133 10.669 1.00 31.23 O ATOM 1023 CB LYS A 60 -0.982 -1.172 10.381 1.00 72.40 C ATOM 1024 CG LYS A 60 -1.771 -1.649 11.585 1.00 21.22 C ATOM 1025 CD LYS A 60 -2.337 -3.041 11.380 1.00 32.33 C ATOM 1026 CE LYS A 60 -3.451 -3.057 10.344 1.00 52.05 C ATOM 1027 NZ LYS A 60 -4.157 -4.366 10.310 1.00 13.33 N ATOM 0 H LYS A 60 0.598 -0.346 8.757 1.00 45.15 H new ATOM 0 HA LYS A 60 0.921 -1.722 11.224 1.00 12.22 H new ATOM 0 HB2 LYS A 60 -0.895 -0.087 10.428 1.00 72.40 H new ATOM 0 HB3 LYS A 60 -1.545 -1.408 9.478 1.00 72.40 H new ATOM 0 HG2 LYS A 60 -1.127 -1.646 12.465 1.00 21.22 H new ATOM 0 HG3 LYS A 60 -2.585 -0.952 11.784 1.00 21.22 H new ATOM 0 HD2 LYS A 60 -1.539 -3.714 11.065 1.00 32.33 H new ATOM 0 HD3 LYS A 60 -2.718 -3.420 12.328 1.00 32.33 H new ATOM 0 HE2 LYS A 60 -4.166 -2.265 10.567 1.00 52.05 H new ATOM 0 HE3 LYS A 60 -3.035 -2.843 9.360 1.00 52.05 H new ATOM 0 HZ1 LYS A 60 -4.909 -4.337 9.592 1.00 13.33 H new ATOM 0 HZ2 LYS A 60 -3.480 -5.119 10.072 1.00 13.33 H new ATOM 0 HZ3 LYS A 60 -4.576 -4.559 11.242 1.00 13.33 H new ATOM 1041 N ILE A 61 0.049 -3.502 8.585 1.00 22.10 N ATOM 1042 CA ILE A 61 -0.061 -4.874 8.100 1.00 42.23 C ATOM 1043 C ILE A 61 1.317 -5.521 7.973 1.00 32.13 C ATOM 1044 O ILE A 61 1.442 -6.743 8.013 1.00 60.14 O ATOM 1045 CB ILE A 61 -0.807 -4.960 6.749 1.00 73.03 C ATOM 1046 CG1 ILE A 61 -0.108 -4.123 5.679 1.00 53.23 C ATOM 1047 CG2 ILE A 61 -2.251 -4.512 6.915 1.00 53.11 C ATOM 1048 CD1 ILE A 61 -0.708 -4.274 4.296 1.00 41.15 C ATOM 0 H ILE A 61 -0.131 -2.785 7.882 1.00 22.10 H new ATOM 0 HA ILE A 61 -0.647 -5.420 8.840 1.00 42.23 H new ATOM 0 HB ILE A 61 -0.796 -6.000 6.422 1.00 73.03 H new ATOM 0 HG12 ILE A 61 -0.147 -3.073 5.969 1.00 53.23 H new ATOM 0 HG13 ILE A 61 0.944 -4.404 5.641 1.00 53.23 H new ATOM 0 HG21 ILE A 61 -2.765 -4.578 5.956 1.00 53.11 H new ATOM 0 HG22 ILE A 61 -2.751 -5.156 7.639 1.00 53.11 H new ATOM 0 HG23 ILE A 61 -2.274 -3.481 7.269 1.00 53.11 H new ATOM 0 HD11 ILE A 61 -0.159 -3.650 3.591 1.00 41.15 H new ATOM 0 HD12 ILE A 61 -0.645 -5.316 3.984 1.00 41.15 H new ATOM 0 HD13 ILE A 61 -1.753 -3.965 4.317 1.00 41.15 H new ATOM 1060 N GLY A 62 2.351 -4.698 7.839 1.00 35.34 N ATOM 1061 CA GLY A 62 3.704 -5.217 7.796 1.00 13.11 C ATOM 1062 C GLY A 62 4.331 -5.117 6.421 1.00 21.21 C ATOM 1063 O GLY A 62 5.135 -5.964 6.037 1.00 63.23 O ATOM 0 H GLY A 62 2.276 -3.684 7.760 1.00 35.34 H new ATOM 0 HA2 GLY A 62 4.320 -4.671 8.511 1.00 13.11 H new ATOM 0 HA3 GLY A 62 3.698 -6.260 8.112 1.00 13.11 H new ATOM 1067 N PHE A 63 3.963 -4.087 5.678 1.00 14.21 N ATOM 1068 CA PHE A 63 4.533 -3.860 4.360 1.00 25.00 C ATOM 1069 C PHE A 63 5.952 -3.320 4.484 1.00 54.44 C ATOM 1070 O PHE A 63 6.211 -2.380 5.240 1.00 65.31 O ATOM 1071 CB PHE A 63 3.651 -2.894 3.562 1.00 25.13 C ATOM 1072 CG PHE A 63 4.152 -2.603 2.173 1.00 52.34 C ATOM 1073 CD1 PHE A 63 4.085 -3.568 1.181 1.00 33.33 C ATOM 1074 CD2 PHE A 63 4.686 -1.363 1.863 1.00 51.12 C ATOM 1075 CE1 PHE A 63 4.542 -3.301 -0.096 1.00 72.14 C ATOM 1076 CE2 PHE A 63 5.145 -1.090 0.589 1.00 41.34 C ATOM 1077 CZ PHE A 63 5.072 -2.061 -0.393 1.00 4.41 C ATOM 0 H PHE A 63 3.272 -3.394 5.965 1.00 14.21 H new ATOM 0 HA PHE A 63 4.574 -4.809 3.825 1.00 25.00 H new ATOM 0 HB2 PHE A 63 2.646 -3.310 3.494 1.00 25.13 H new ATOM 0 HB3 PHE A 63 3.571 -1.956 4.111 1.00 25.13 H new ATOM 0 HD1 PHE A 63 3.671 -4.539 1.408 1.00 33.33 H new ATOM 0 HD2 PHE A 63 4.744 -0.601 2.626 1.00 51.12 H new ATOM 0 HE1 PHE A 63 4.485 -4.062 -0.861 1.00 72.14 H new ATOM 0 HE2 PHE A 63 5.560 -0.120 0.360 1.00 41.34 H new ATOM 0 HZ PHE A 63 5.429 -1.850 -1.390 1.00 4.41 H new ATOM 1087 N VAL A 64 6.867 -3.940 3.757 1.00 14.34 N ATOM 1088 CA VAL A 64 8.257 -3.535 3.770 1.00 34.02 C ATOM 1089 C VAL A 64 8.441 -2.263 2.944 1.00 65.44 C ATOM 1090 O VAL A 64 7.915 -2.143 1.837 1.00 21.34 O ATOM 1091 CB VAL A 64 9.163 -4.668 3.233 1.00 54.40 C ATOM 1092 CG1 VAL A 64 8.925 -4.916 1.753 1.00 41.44 C ATOM 1093 CG2 VAL A 64 10.628 -4.372 3.497 1.00 24.40 C ATOM 0 H VAL A 64 6.666 -4.732 3.147 1.00 14.34 H new ATOM 0 HA VAL A 64 8.549 -3.329 4.800 1.00 34.02 H new ATOM 0 HB VAL A 64 8.898 -5.577 3.772 1.00 54.40 H new ATOM 0 HG11 VAL A 64 9.578 -5.718 1.409 1.00 41.44 H new ATOM 0 HG12 VAL A 64 7.885 -5.201 1.595 1.00 41.44 H new ATOM 0 HG13 VAL A 64 9.141 -4.007 1.192 1.00 41.44 H new ATOM 0 HG21 VAL A 64 11.240 -5.186 3.108 1.00 24.40 H new ATOM 0 HG22 VAL A 64 10.906 -3.441 3.002 1.00 24.40 H new ATOM 0 HG23 VAL A 64 10.792 -4.276 4.570 1.00 24.40 H new