USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 509 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 33 ASN :FLIP amide:sc= -0.0467 F(o=-2.2,f=1.2) USER MOD Set 1.2: A 34 CYS SG : rot 56:sc= 1.21 USER MOD Set 2.1: A 31 THR OG1 : rot 41:sc= -2.5! USER MOD Set 2.2: A 37 GLN : amide:sc= 0.0761 K(o=-2.4,f=-3.4) USER MOD Set 3.1: A 16 SER OG : rot 180:sc= 0.0213 USER MOD Set 3.2: A 17 HIS : no HD1:sc= -0.16 X(o=-0.14,f=0.049) USER MOD Single : A 22 ASN : amide:sc= -0.666 K(o=-0.67,f=-3.3!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc=-0.00481 (180deg=-0.126) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.0403 F(o=-0.62,f=-0.04) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -1.08 X(o=-1.1,f=-0.69) USER MOD Single : A 46 ASN : amide:sc= -0.228 X(o=-0.23,f=-0.11) USER MOD Single : A 48 GLN : amide:sc= -0.506 K(o=-0.51,f=-1.3!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -167:sc= 1.06 (180deg=0.813) USER MOD Single : A 59 GLN :FLIP amide:sc= -0.0482 F(o=-1.7!,f=-0.048) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 68 LYS NZ :NH3+ -169:sc=-0.00745 (180deg=-0.168) USER MOD ----------------------------------------------------------------- ATOM 165 N CYS A 11 -5.657 -6.528 1.010 1.00 13.31 N ATOM 166 CA CYS A 11 -6.179 -5.451 0.223 1.00 22.05 C ATOM 167 C CYS A 11 -6.796 -5.965 -1.052 1.00 25.20 C ATOM 168 O CYS A 11 -6.096 -6.428 -1.945 1.00 21.01 O ATOM 169 CB CYS A 11 -5.101 -4.411 -0.081 1.00 51.42 C ATOM 170 SG CYS A 11 -4.455 -3.562 1.393 1.00 64.03 S ATOM 0 HA CYS A 11 -6.959 -4.964 0.808 1.00 22.05 H new ATOM 0 HB2 CYS A 11 -4.275 -4.899 -0.598 1.00 51.42 H new ATOM 0 HB3 CYS A 11 -5.510 -3.668 -0.766 1.00 51.42 H new ATOM 175 N ARG A 12 -8.109 -5.922 -1.111 1.00 53.35 N ATOM 176 CA ARG A 12 -8.838 -6.288 -2.314 1.00 12.41 C ATOM 177 C ARG A 12 -8.758 -5.153 -3.293 1.00 32.42 C ATOM 178 O ARG A 12 -8.756 -5.351 -4.514 1.00 74.32 O ATOM 179 CB ARG A 12 -10.317 -6.555 -2.007 1.00 2.45 C ATOM 180 CG ARG A 12 -10.594 -7.754 -1.137 1.00 24.23 C ATOM 181 CD ARG A 12 -12.097 -7.928 -0.911 1.00 22.33 C ATOM 182 NE ARG A 12 -12.685 -6.836 -0.116 1.00 63.41 N ATOM 183 CZ ARG A 12 -13.991 -6.516 -0.083 1.00 33.22 C ATOM 184 NH1 ARG A 12 -14.851 -7.096 -0.919 1.00 21.31 N ATOM 185 NH2 ARG A 12 -14.420 -5.589 0.764 1.00 40.05 N ATOM 0 H ARG A 12 -8.702 -5.634 -0.333 1.00 53.35 H new ATOM 0 HA ARG A 12 -8.393 -7.195 -2.723 1.00 12.41 H new ATOM 0 HB2 ARG A 12 -10.734 -5.672 -1.522 1.00 2.45 H new ATOM 0 HB3 ARG A 12 -10.848 -6.682 -2.950 1.00 2.45 H new ATOM 0 HG2 ARG A 12 -10.186 -8.650 -1.605 1.00 24.23 H new ATOM 0 HG3 ARG A 12 -10.089 -7.637 -0.178 1.00 24.23 H new ATOM 0 HD2 ARG A 12 -12.601 -7.981 -1.876 1.00 22.33 H new ATOM 0 HD3 ARG A 12 -12.276 -8.877 -0.405 1.00 22.33 H new ATOM 0 HE ARG A 12 -12.051 -6.278 0.455 1.00 63.41 H new ATOM 0 HH11 ARG A 12 -14.521 -7.789 -1.591 1.00 21.31 H new ATOM 0 HH12 ARG A 12 -15.840 -6.847 -0.887 1.00 21.31 H new ATOM 0 HH21 ARG A 12 -13.760 -5.122 1.386 1.00 40.05 H new ATOM 0 HH22 ARG A 12 -15.409 -5.343 0.793 1.00 40.05 H new ATOM 199 N PHE A 13 -8.691 -3.969 -2.753 1.00 14.24 N ATOM 200 CA PHE A 13 -8.680 -2.775 -3.529 1.00 65.41 C ATOM 201 C PHE A 13 -7.326 -2.109 -3.397 1.00 52.13 C ATOM 202 O PHE A 13 -6.629 -2.303 -2.402 1.00 62.21 O ATOM 203 CB PHE A 13 -9.797 -1.843 -3.052 1.00 11.23 C ATOM 204 CG PHE A 13 -11.162 -2.498 -3.058 1.00 34.21 C ATOM 205 CD1 PHE A 13 -11.851 -2.698 -4.243 1.00 33.42 C ATOM 206 CD2 PHE A 13 -11.749 -2.913 -1.871 1.00 23.31 C ATOM 207 CE1 PHE A 13 -13.096 -3.299 -4.244 1.00 23.44 C ATOM 208 CE2 PHE A 13 -12.991 -3.513 -1.867 1.00 21.45 C ATOM 209 CZ PHE A 13 -13.666 -3.707 -3.054 1.00 21.31 C ATOM 0 H PHE A 13 -8.642 -3.811 -1.747 1.00 14.24 H new ATOM 0 HA PHE A 13 -8.854 -3.009 -4.579 1.00 65.41 H new ATOM 0 HB2 PHE A 13 -9.570 -1.501 -2.042 1.00 11.23 H new ATOM 0 HB3 PHE A 13 -9.822 -0.960 -3.690 1.00 11.23 H new ATOM 0 HD1 PHE A 13 -11.411 -2.381 -5.177 1.00 33.42 H new ATOM 0 HD2 PHE A 13 -11.226 -2.764 -0.938 1.00 23.31 H new ATOM 0 HE1 PHE A 13 -13.623 -3.449 -5.175 1.00 23.44 H new ATOM 0 HE2 PHE A 13 -13.435 -3.831 -0.935 1.00 21.45 H new ATOM 0 HZ PHE A 13 -14.638 -4.177 -3.053 1.00 21.31 H new ATOM 219 N PHE A 14 -6.957 -1.350 -4.395 1.00 34.11 N ATOM 220 CA PHE A 14 -5.679 -0.681 -4.447 1.00 0.01 C ATOM 221 C PHE A 14 -5.815 0.683 -5.069 1.00 61.13 C ATOM 222 O PHE A 14 -6.627 0.885 -5.990 1.00 55.25 O ATOM 223 CB PHE A 14 -4.666 -1.483 -5.265 1.00 45.54 C ATOM 224 CG PHE A 14 -4.240 -2.762 -4.643 1.00 14.11 C ATOM 225 CD1 PHE A 14 -3.367 -2.743 -3.588 1.00 33.30 C ATOM 226 CD2 PHE A 14 -4.699 -3.979 -5.110 1.00 34.44 C ATOM 227 CE1 PHE A 14 -2.946 -3.898 -2.998 1.00 11.51 C ATOM 228 CE2 PHE A 14 -4.283 -5.153 -4.521 1.00 63.44 C ATOM 229 CZ PHE A 14 -3.400 -5.115 -3.463 1.00 50.11 C ATOM 0 H PHE A 14 -7.545 -1.175 -5.210 1.00 34.11 H new ATOM 0 HA PHE A 14 -5.326 -0.589 -3.420 1.00 0.01 H new ATOM 0 HB2 PHE A 14 -5.097 -1.696 -6.243 1.00 45.54 H new ATOM 0 HB3 PHE A 14 -3.784 -0.865 -5.433 1.00 45.54 H new ATOM 0 HD1 PHE A 14 -3.005 -1.796 -3.216 1.00 33.30 H new ATOM 0 HD2 PHE A 14 -5.388 -4.010 -5.941 1.00 34.44 H new ATOM 0 HE1 PHE A 14 -2.257 -3.860 -2.167 1.00 11.51 H new ATOM 0 HE2 PHE A 14 -4.648 -6.101 -4.887 1.00 63.44 H new ATOM 0 HZ PHE A 14 -3.066 -6.032 -3.001 1.00 50.11 H new ATOM 239 N GLU A 15 -5.067 1.614 -4.573 1.00 2.21 N ATOM 240 CA GLU A 15 -5.027 2.906 -5.135 1.00 3.25 C ATOM 241 C GLU A 15 -3.633 3.180 -5.679 1.00 53.41 C ATOM 242 O GLU A 15 -2.639 2.981 -4.994 1.00 32.52 O ATOM 243 CB GLU A 15 -5.473 3.971 -4.131 1.00 13.50 C ATOM 244 CG GLU A 15 -5.598 5.346 -4.762 1.00 25.11 C ATOM 245 CD GLU A 15 -6.489 5.314 -5.985 1.00 60.01 C ATOM 246 OE1 GLU A 15 -5.986 5.012 -7.083 1.00 10.31 O ATOM 247 OE2 GLU A 15 -7.699 5.562 -5.864 1.00 32.11 O ATOM 0 H GLU A 15 -4.465 1.489 -3.759 1.00 2.21 H new ATOM 0 HA GLU A 15 -5.735 2.954 -5.962 1.00 3.25 H new ATOM 0 HB2 GLU A 15 -6.433 3.683 -3.702 1.00 13.50 H new ATOM 0 HB3 GLU A 15 -4.757 4.015 -3.310 1.00 13.50 H new ATOM 0 HG2 GLU A 15 -6.004 6.047 -4.033 1.00 25.11 H new ATOM 0 HG3 GLU A 15 -4.609 5.712 -5.040 1.00 25.11 H new ATOM 254 N SER A 16 -3.576 3.606 -6.902 1.00 51.32 N ATOM 255 CA SER A 16 -2.342 3.878 -7.575 1.00 1.03 C ATOM 256 C SER A 16 -2.129 5.377 -7.702 1.00 44.22 C ATOM 257 O SER A 16 -1.041 5.846 -8.025 1.00 52.34 O ATOM 258 CB SER A 16 -2.420 3.247 -8.941 1.00 23.44 C ATOM 259 OG SER A 16 -3.613 3.653 -9.583 1.00 15.44 O ATOM 0 H SER A 16 -4.403 3.778 -7.474 1.00 51.32 H new ATOM 0 HA SER A 16 -1.504 3.469 -7.011 1.00 1.03 H new ATOM 0 HB2 SER A 16 -1.556 3.540 -9.538 1.00 23.44 H new ATOM 0 HB3 SER A 16 -2.394 2.161 -8.853 1.00 23.44 H new ATOM 0 HG SER A 16 -3.662 3.243 -10.472 1.00 15.44 H new ATOM 265 N HIS A 17 -3.171 6.129 -7.426 1.00 62.14 N ATOM 266 CA HIS A 17 -3.132 7.575 -7.569 1.00 53.02 C ATOM 267 C HIS A 17 -2.554 8.263 -6.336 1.00 63.33 C ATOM 268 O HIS A 17 -2.491 9.488 -6.279 1.00 54.02 O ATOM 269 CB HIS A 17 -4.522 8.135 -7.903 1.00 50.22 C ATOM 270 CG HIS A 17 -5.050 7.736 -9.245 1.00 1.41 C ATOM 271 ND1 HIS A 17 -5.270 8.632 -10.262 1.00 41.23 N ATOM 272 CD2 HIS A 17 -5.437 6.543 -9.718 1.00 50.42 C ATOM 273 CE1 HIS A 17 -5.771 8.005 -11.298 1.00 10.10 C ATOM 274 NE2 HIS A 17 -5.883 6.733 -10.996 1.00 25.52 N ATOM 0 H HIS A 17 -4.065 5.763 -7.098 1.00 62.14 H new ATOM 0 HA HIS A 17 -2.463 7.792 -8.402 1.00 53.02 H new ATOM 0 HB2 HIS A 17 -5.225 7.805 -7.138 1.00 50.22 H new ATOM 0 HB3 HIS A 17 -4.482 9.223 -7.852 1.00 50.22 H new ATOM 0 HD2 HIS A 17 -5.403 5.603 -9.187 1.00 50.42 H new ATOM 0 HE1 HIS A 17 -6.045 8.458 -12.239 1.00 10.10 H new ATOM 0 HE2 HIS A 17 -6.244 6.006 -11.613 1.00 25.52 H new ATOM 283 N VAL A 18 -2.106 7.475 -5.370 1.00 33.33 N ATOM 284 CA VAL A 18 -1.529 8.013 -4.152 1.00 50.11 C ATOM 285 C VAL A 18 -0.135 8.582 -4.442 1.00 74.14 C ATOM 286 O VAL A 18 0.696 7.912 -5.073 1.00 73.44 O ATOM 287 CB VAL A 18 -1.407 6.930 -3.055 1.00 55.20 C ATOM 288 CG1 VAL A 18 -0.917 7.535 -1.760 1.00 51.23 C ATOM 289 CG2 VAL A 18 -2.720 6.213 -2.840 1.00 2.35 C ATOM 0 H VAL A 18 -2.132 6.456 -5.409 1.00 33.33 H new ATOM 0 HA VAL A 18 -2.193 8.800 -3.793 1.00 50.11 H new ATOM 0 HB VAL A 18 -0.676 6.196 -3.395 1.00 55.20 H new ATOM 0 HG11 VAL A 18 -0.838 6.756 -1.001 1.00 51.23 H new ATOM 0 HG12 VAL A 18 0.062 7.988 -1.918 1.00 51.23 H new ATOM 0 HG13 VAL A 18 -1.621 8.297 -1.425 1.00 51.23 H new ATOM 0 HG21 VAL A 18 -2.599 5.458 -2.063 1.00 2.35 H new ATOM 0 HG22 VAL A 18 -3.481 6.931 -2.534 1.00 2.35 H new ATOM 0 HG23 VAL A 18 -3.028 5.732 -3.768 1.00 2.35 H new ATOM 299 N ALA A 19 0.111 9.791 -3.994 1.00 63.34 N ATOM 300 CA ALA A 19 1.384 10.451 -4.216 1.00 45.23 C ATOM 301 C ALA A 19 2.216 10.377 -2.958 1.00 33.44 C ATOM 302 O ALA A 19 1.693 10.591 -1.868 1.00 32.35 O ATOM 303 CB ALA A 19 1.162 11.905 -4.591 1.00 70.31 C ATOM 0 H ALA A 19 -0.562 10.347 -3.466 1.00 63.34 H new ATOM 0 HA ALA A 19 1.906 9.950 -5.032 1.00 45.23 H new ATOM 0 HB1 ALA A 19 2.125 12.389 -4.755 1.00 70.31 H new ATOM 0 HB2 ALA A 19 0.568 11.959 -5.504 1.00 70.31 H new ATOM 0 HB3 ALA A 19 0.633 12.412 -3.784 1.00 70.31 H new ATOM 309 N ARG A 20 3.513 10.104 -3.104 1.00 64.33 N ATOM 310 CA ARG A 20 4.418 9.967 -1.949 1.00 42.13 C ATOM 311 C ARG A 20 4.431 11.219 -1.070 1.00 15.51 C ATOM 312 O ARG A 20 4.490 11.122 0.153 1.00 52.32 O ATOM 313 CB ARG A 20 5.839 9.635 -2.395 1.00 74.41 C ATOM 314 CG ARG A 20 6.840 9.557 -1.257 1.00 32.54 C ATOM 315 CD ARG A 20 8.229 9.273 -1.760 1.00 42.15 C ATOM 316 NE ARG A 20 9.219 9.434 -0.706 1.00 52.41 N ATOM 317 CZ ARG A 20 10.523 9.197 -0.833 1.00 74.30 C ATOM 318 NH1 ARG A 20 11.009 8.649 -1.946 1.00 41.32 N ATOM 319 NH2 ARG A 20 11.333 9.489 0.163 1.00 34.45 N ATOM 0 H ARG A 20 3.966 9.972 -4.008 1.00 64.33 H new ATOM 0 HA ARG A 20 4.030 9.141 -1.352 1.00 42.13 H new ATOM 0 HB2 ARG A 20 5.830 8.682 -2.923 1.00 74.41 H new ATOM 0 HB3 ARG A 20 6.171 10.391 -3.107 1.00 74.41 H new ATOM 0 HG2 ARG A 20 6.838 10.497 -0.704 1.00 32.54 H new ATOM 0 HG3 ARG A 20 6.538 8.776 -0.559 1.00 32.54 H new ATOM 0 HD2 ARG A 20 8.275 8.257 -2.152 1.00 42.15 H new ATOM 0 HD3 ARG A 20 8.463 9.944 -2.586 1.00 42.15 H new ATOM 0 HE ARG A 20 8.887 9.754 0.204 1.00 52.41 H new ATOM 0 HH11 ARG A 20 10.380 8.407 -2.712 1.00 41.32 H new ATOM 0 HH12 ARG A 20 12.010 8.472 -2.032 1.00 41.32 H new ATOM 0 HH21 ARG A 20 10.960 9.893 1.022 1.00 34.45 H new ATOM 0 HH22 ARG A 20 12.334 9.311 0.076 1.00 34.45 H new ATOM 333 N ALA A 21 4.347 12.380 -1.697 1.00 73.31 N ATOM 334 CA ALA A 21 4.358 13.654 -0.975 1.00 71.21 C ATOM 335 C ALA A 21 3.129 13.789 -0.070 1.00 60.00 C ATOM 336 O ALA A 21 3.155 14.507 0.933 1.00 72.32 O ATOM 337 CB ALA A 21 4.423 14.812 -1.960 1.00 4.41 C ATOM 0 H ALA A 21 4.270 12.473 -2.710 1.00 73.31 H new ATOM 0 HA ALA A 21 5.244 13.678 -0.340 1.00 71.21 H new ATOM 0 HB1 ALA A 21 4.431 15.755 -1.413 1.00 4.41 H new ATOM 0 HB2 ALA A 21 5.331 14.731 -2.557 1.00 4.41 H new ATOM 0 HB3 ALA A 21 3.553 14.780 -2.617 1.00 4.41 H new ATOM 343 N ASN A 22 2.082 13.068 -0.420 1.00 40.20 N ATOM 344 CA ASN A 22 0.821 13.099 0.306 1.00 44.33 C ATOM 345 C ASN A 22 0.788 11.967 1.336 1.00 24.13 C ATOM 346 O ASN A 22 -0.045 11.952 2.237 1.00 41.23 O ATOM 347 CB ASN A 22 -0.333 12.922 -0.691 1.00 51.51 C ATOM 348 CG ASN A 22 -1.733 13.013 -0.089 1.00 1.23 C ATOM 349 OD1 ASN A 22 -2.641 12.334 -0.541 1.00 5.43 O ATOM 350 ND2 ASN A 22 -1.942 13.885 0.864 1.00 75.22 N ATOM 0 H ASN A 22 2.079 12.438 -1.222 1.00 40.20 H new ATOM 0 HA ASN A 22 0.720 14.053 0.824 1.00 44.33 H new ATOM 0 HB2 ASN A 22 -0.239 13.680 -1.469 1.00 51.51 H new ATOM 0 HB3 ASN A 22 -0.226 11.952 -1.177 1.00 51.51 H new ATOM 0 HD21 ASN A 22 -2.880 14.009 1.245 1.00 75.22 H new ATOM 0 HD22 ASN A 22 -1.167 14.441 1.226 1.00 75.22 H new ATOM 357 N VAL A 23 1.703 11.035 1.201 1.00 43.52 N ATOM 358 CA VAL A 23 1.778 9.893 2.100 1.00 43.13 C ATOM 359 C VAL A 23 2.471 10.283 3.399 1.00 12.35 C ATOM 360 O VAL A 23 3.609 10.757 3.388 1.00 74.44 O ATOM 361 CB VAL A 23 2.533 8.700 1.452 1.00 14.13 C ATOM 362 CG1 VAL A 23 2.618 7.536 2.414 1.00 72.51 C ATOM 363 CG2 VAL A 23 1.836 8.259 0.184 1.00 61.44 C ATOM 0 H VAL A 23 2.415 11.041 0.471 1.00 43.52 H new ATOM 0 HA VAL A 23 0.755 9.579 2.309 1.00 43.13 H new ATOM 0 HB VAL A 23 3.542 9.032 1.208 1.00 14.13 H new ATOM 0 HG11 VAL A 23 3.150 6.711 1.941 1.00 72.51 H new ATOM 0 HG12 VAL A 23 3.152 7.845 3.312 1.00 72.51 H new ATOM 0 HG13 VAL A 23 1.613 7.212 2.683 1.00 72.51 H new ATOM 0 HG21 VAL A 23 2.378 7.422 -0.257 1.00 61.44 H new ATOM 0 HG22 VAL A 23 0.818 7.949 0.418 1.00 61.44 H new ATOM 0 HG23 VAL A 23 1.809 9.088 -0.524 1.00 61.44 H new ATOM 373 N LYS A 24 1.779 10.092 4.512 1.00 72.43 N ATOM 374 CA LYS A 24 2.324 10.416 5.812 1.00 32.13 C ATOM 375 C LYS A 24 3.319 9.350 6.197 1.00 13.33 C ATOM 376 O LYS A 24 4.491 9.625 6.441 1.00 2.14 O ATOM 377 CB LYS A 24 1.201 10.478 6.846 1.00 24.20 C ATOM 378 CG LYS A 24 1.586 11.001 8.144 1.00 75.22 C ATOM 379 CD LYS A 24 0.370 11.117 9.011 1.00 61.32 C ATOM 380 CE LYS A 24 0.732 11.840 10.225 1.00 34.24 C ATOM 381 NZ LYS A 24 -0.362 11.887 11.221 1.00 30.03 N ATOM 0 H LYS A 24 0.833 9.711 4.535 1.00 72.43 H new ATOM 0 HA LYS A 24 2.817 11.387 5.776 1.00 32.13 H new ATOM 0 HB2 LYS A 24 0.395 11.095 6.448 1.00 24.20 H new ATOM 0 HB3 LYS A 24 0.797 9.475 6.981 1.00 24.20 H new ATOM 0 HG2 LYS A 24 2.319 10.343 8.611 1.00 75.22 H new ATOM 0 HG3 LYS A 24 2.060 11.976 8.030 1.00 75.22 H new ATOM 0 HD2 LYS A 24 -0.424 11.642 8.480 1.00 61.32 H new ATOM 0 HD3 LYS A 24 -0.013 10.127 9.260 1.00 61.32 H new ATOM 0 HE2 LYS A 24 1.605 11.368 10.675 1.00 34.24 H new ATOM 0 HE3 LYS A 24 1.020 12.858 9.962 1.00 34.24 H new ATOM 0 HZ1 LYS A 24 -0.045 12.413 12.060 1.00 30.03 H new ATOM 0 HZ2 LYS A 24 -1.189 12.362 10.806 1.00 30.03 H new ATOM 0 HZ3 LYS A 24 -0.622 10.919 11.497 1.00 30.03 H new ATOM 395 N ARG A 25 2.845 8.143 6.227 1.00 3.41 N ATOM 396 CA ARG A 25 3.656 6.992 6.535 1.00 71.05 C ATOM 397 C ARG A 25 3.070 5.818 5.781 1.00 61.54 C ATOM 398 O ARG A 25 1.833 5.733 5.654 1.00 22.12 O ATOM 399 CB ARG A 25 3.622 6.703 8.042 1.00 31.31 C ATOM 400 CG ARG A 25 4.579 5.603 8.495 1.00 12.25 C ATOM 401 CD ARG A 25 4.397 5.279 9.971 1.00 1.42 C ATOM 402 NE ARG A 25 3.070 4.705 10.235 1.00 21.42 N ATOM 403 CZ ARG A 25 2.485 4.606 11.432 1.00 34.23 C ATOM 404 NH1 ARG A 25 3.079 5.089 12.521 1.00 11.30 N ATOM 405 NH2 ARG A 25 1.296 4.023 11.525 1.00 33.43 N ATOM 0 H ARG A 25 1.868 7.920 6.036 1.00 3.41 H new ATOM 0 HA ARG A 25 4.692 7.168 6.247 1.00 71.05 H new ATOM 0 HB2 ARG A 25 3.861 7.620 8.581 1.00 31.31 H new ATOM 0 HB3 ARG A 25 2.607 6.423 8.323 1.00 31.31 H new ATOM 0 HG2 ARG A 25 4.410 4.705 7.901 1.00 12.25 H new ATOM 0 HG3 ARG A 25 5.607 5.916 8.314 1.00 12.25 H new ATOM 0 HD2 ARG A 25 5.168 4.577 10.289 1.00 1.42 H new ATOM 0 HD3 ARG A 25 4.527 6.185 10.563 1.00 1.42 H new ATOM 0 HE ARG A 25 2.549 4.351 9.433 1.00 21.42 H new ATOM 0 HH11 ARG A 25 3.991 5.541 12.447 1.00 11.30 H new ATOM 0 HH12 ARG A 25 2.623 5.008 13.430 1.00 11.30 H new ATOM 0 HH21 ARG A 25 0.840 3.657 10.689 1.00 33.43 H new ATOM 0 HH22 ARG A 25 0.838 3.941 12.433 1.00 33.43 H new ATOM 419 N LEU A 26 3.905 4.940 5.263 1.00 52.24 N ATOM 420 CA LEU A 26 3.392 3.795 4.550 1.00 34.12 C ATOM 421 C LEU A 26 4.223 2.563 4.823 1.00 23.20 C ATOM 422 O LEU A 26 5.376 2.662 5.262 1.00 61.34 O ATOM 423 CB LEU A 26 3.293 4.028 3.024 1.00 12.51 C ATOM 424 CG LEU A 26 4.568 4.018 2.171 1.00 71.23 C ATOM 425 CD1 LEU A 26 4.157 4.123 0.746 1.00 4.34 C ATOM 426 CD2 LEU A 26 5.528 5.147 2.498 1.00 42.12 C ATOM 0 H LEU A 26 4.922 4.997 5.322 1.00 52.24 H new ATOM 0 HA LEU A 26 2.380 3.640 4.925 1.00 34.12 H new ATOM 0 HB2 LEU A 26 2.625 3.267 2.621 1.00 12.51 H new ATOM 0 HB3 LEU A 26 2.807 4.992 2.872 1.00 12.51 H new ATOM 0 HG LEU A 26 5.104 3.092 2.382 1.00 71.23 H new ATOM 0 HD11 LEU A 26 5.043 4.119 0.111 1.00 4.34 H new ATOM 0 HD12 LEU A 26 3.521 3.277 0.488 1.00 4.34 H new ATOM 0 HD13 LEU A 26 3.606 5.051 0.594 1.00 4.34 H new ATOM 0 HD21 LEU A 26 6.406 5.076 1.856 1.00 42.12 H new ATOM 0 HD22 LEU A 26 5.034 6.104 2.332 1.00 42.12 H new ATOM 0 HD23 LEU A 26 5.835 5.073 3.541 1.00 42.12 H new ATOM 438 N LYS A 27 3.642 1.414 4.571 1.00 61.11 N ATOM 439 CA LYS A 27 4.308 0.141 4.747 1.00 55.43 C ATOM 440 C LYS A 27 3.923 -0.810 3.661 1.00 62.21 C ATOM 441 O LYS A 27 2.821 -0.729 3.103 1.00 44.34 O ATOM 442 CB LYS A 27 3.957 -0.501 6.093 1.00 60.01 C ATOM 443 CG LYS A 27 4.510 0.205 7.290 1.00 51.21 C ATOM 444 CD LYS A 27 3.967 -0.392 8.570 1.00 12.03 C ATOM 445 CE LYS A 27 4.506 0.318 9.792 1.00 72.43 C ATOM 446 NZ LYS A 27 5.965 0.148 9.942 1.00 31.01 N ATOM 0 H LYS A 27 2.683 1.334 4.234 1.00 61.11 H new ATOM 0 HA LYS A 27 5.379 0.340 4.713 1.00 55.43 H new ATOM 0 HB2 LYS A 27 2.872 -0.547 6.185 1.00 60.01 H new ATOM 0 HB3 LYS A 27 4.321 -1.529 6.095 1.00 60.01 H new ATOM 0 HG2 LYS A 27 5.598 0.138 7.286 1.00 51.21 H new ATOM 0 HG3 LYS A 27 4.256 1.264 7.242 1.00 51.21 H new ATOM 0 HD2 LYS A 27 2.879 -0.333 8.566 1.00 12.03 H new ATOM 0 HD3 LYS A 27 4.229 -1.449 8.618 1.00 12.03 H new ATOM 0 HE2 LYS A 27 4.271 1.380 9.725 1.00 72.43 H new ATOM 0 HE3 LYS A 27 4.005 -0.064 10.682 1.00 72.43 H new ATOM 0 HZ1 LYS A 27 6.259 0.488 10.880 1.00 31.01 H new ATOM 0 HZ2 LYS A 27 6.209 -0.858 9.846 1.00 31.01 H new ATOM 0 HZ3 LYS A 27 6.456 0.695 9.206 1.00 31.01 H new ATOM 460 N ILE A 28 4.832 -1.681 3.361 1.00 50.44 N ATOM 461 CA ILE A 28 4.605 -2.772 2.440 1.00 63.13 C ATOM 462 C ILE A 28 4.630 -4.049 3.239 1.00 63.43 C ATOM 463 O ILE A 28 5.603 -4.316 3.951 1.00 63.31 O ATOM 464 CB ILE A 28 5.690 -2.863 1.321 1.00 13.23 C ATOM 465 CG1 ILE A 28 5.684 -1.614 0.434 1.00 34.11 C ATOM 466 CG2 ILE A 28 5.519 -4.127 0.480 1.00 54.21 C ATOM 467 CD1 ILE A 28 6.606 -1.712 -0.767 1.00 72.43 C ATOM 0 H ILE A 28 5.774 -1.662 3.751 1.00 50.44 H new ATOM 0 HA ILE A 28 3.649 -2.605 1.944 1.00 63.13 H new ATOM 0 HB ILE A 28 6.660 -2.918 1.815 1.00 13.23 H new ATOM 0 HG12 ILE A 28 4.667 -1.432 0.086 1.00 34.11 H new ATOM 0 HG13 ILE A 28 5.975 -0.752 1.034 1.00 34.11 H new ATOM 0 HG21 ILE A 28 6.290 -4.159 -0.290 1.00 54.21 H new ATOM 0 HG22 ILE A 28 5.608 -5.005 1.120 1.00 54.21 H new ATOM 0 HG23 ILE A 28 4.536 -4.120 0.009 1.00 54.21 H new ATOM 0 HD11 ILE A 28 6.548 -0.791 -1.347 1.00 72.43 H new ATOM 0 HD12 ILE A 28 7.631 -1.863 -0.428 1.00 72.43 H new ATOM 0 HD13 ILE A 28 6.303 -2.553 -1.391 1.00 72.43 H new ATOM 479 N LEU A 29 3.587 -4.820 3.166 1.00 41.20 N ATOM 480 CA LEU A 29 3.554 -6.049 3.893 1.00 71.13 C ATOM 481 C LEU A 29 3.465 -7.203 2.906 1.00 21.54 C ATOM 482 O LEU A 29 2.492 -7.327 2.144 1.00 32.14 O ATOM 483 CB LEU A 29 2.409 -6.029 4.947 1.00 2.40 C ATOM 484 CG LEU A 29 2.379 -7.155 6.024 1.00 43.33 C ATOM 485 CD1 LEU A 29 1.365 -6.815 7.097 1.00 60.54 C ATOM 486 CD2 LEU A 29 2.038 -8.512 5.433 1.00 23.21 C ATOM 0 H LEU A 29 2.753 -4.620 2.613 1.00 41.20 H new ATOM 0 HA LEU A 29 4.472 -6.185 4.465 1.00 71.13 H new ATOM 0 HB2 LEU A 29 2.452 -5.072 5.467 1.00 2.40 H new ATOM 0 HB3 LEU A 29 1.461 -6.057 4.409 1.00 2.40 H new ATOM 0 HG LEU A 29 3.380 -7.216 6.450 1.00 43.33 H new ATOM 0 HD11 LEU A 29 1.349 -7.606 7.847 1.00 60.54 H new ATOM 0 HD12 LEU A 29 1.639 -5.872 7.570 1.00 60.54 H new ATOM 0 HD13 LEU A 29 0.377 -6.722 6.647 1.00 60.54 H new ATOM 0 HD21 LEU A 29 2.030 -9.262 6.224 1.00 23.21 H new ATOM 0 HD22 LEU A 29 1.055 -8.468 4.965 1.00 23.21 H new ATOM 0 HD23 LEU A 29 2.784 -8.781 4.686 1.00 23.21 H new ATOM 498 N ASN A 30 4.492 -8.010 2.913 1.00 53.32 N ATOM 499 CA ASN A 30 4.623 -9.144 2.017 1.00 54.24 C ATOM 500 C ASN A 30 3.945 -10.343 2.621 1.00 64.22 C ATOM 501 O ASN A 30 4.493 -10.993 3.507 1.00 74.21 O ATOM 502 CB ASN A 30 6.112 -9.496 1.801 1.00 14.54 C ATOM 503 CG ASN A 30 6.954 -8.368 1.237 1.00 54.12 C ATOM 504 OD1 ASN A 30 7.137 -8.351 -0.060 1.00 75.22 O flip ATOM 505 ND2 ASN A 30 7.484 -7.540 1.986 1.00 74.32 N flip ATOM 0 H ASN A 30 5.280 -7.902 3.551 1.00 53.32 H new ATOM 0 HA ASN A 30 4.165 -8.880 1.064 1.00 54.24 H new ATOM 0 HB2 ASN A 30 6.539 -9.809 2.754 1.00 14.54 H new ATOM 0 HB3 ASN A 30 6.175 -10.350 1.127 1.00 14.54 H new ATOM 0 HD21 ASN A 30 7.319 -7.583 2.992 1.00 74.32 H new ATOM 0 HD22 ASN A 30 8.086 -6.814 1.598 1.00 74.32 H new ATOM 512 N THR A 31 2.757 -10.609 2.193 1.00 42.13 N ATOM 513 CA THR A 31 2.057 -11.781 2.627 1.00 55.30 C ATOM 514 C THR A 31 2.589 -12.982 1.852 1.00 72.32 C ATOM 515 O THR A 31 2.787 -12.883 0.649 1.00 41.33 O ATOM 516 CB THR A 31 0.569 -11.605 2.372 1.00 44.44 C ATOM 517 OG1 THR A 31 0.410 -11.058 1.058 1.00 14.41 O ATOM 518 CG2 THR A 31 -0.060 -10.683 3.400 1.00 33.44 C ATOM 0 H THR A 31 2.241 -10.025 1.535 1.00 42.13 H new ATOM 0 HA THR A 31 2.211 -11.941 3.694 1.00 55.30 H new ATOM 0 HB THR A 31 0.068 -12.570 2.452 1.00 44.44 H new ATOM 0 HG1 THR A 31 1.042 -11.489 0.446 1.00 14.41 H new ATOM 0 HG21 THR A 31 -1.124 -10.577 3.191 1.00 33.44 H new ATOM 0 HG22 THR A 31 0.074 -11.104 4.396 1.00 33.44 H new ATOM 0 HG23 THR A 31 0.418 -9.705 3.352 1.00 33.44 H new ATOM 526 N PRO A 32 2.839 -14.117 2.518 1.00 3.54 N ATOM 527 CA PRO A 32 3.416 -15.304 1.861 1.00 1.14 C ATOM 528 C PRO A 32 2.438 -15.967 0.884 1.00 32.21 C ATOM 529 O PRO A 32 2.838 -16.604 -0.085 1.00 2.12 O ATOM 530 CB PRO A 32 3.722 -16.243 3.034 1.00 24.14 C ATOM 531 CG PRO A 32 2.774 -15.831 4.114 1.00 23.24 C ATOM 532 CD PRO A 32 2.586 -14.347 3.959 1.00 42.22 C ATOM 0 HA PRO A 32 4.288 -15.052 1.258 1.00 1.14 H new ATOM 0 HB2 PRO A 32 3.573 -17.286 2.754 1.00 24.14 H new ATOM 0 HB3 PRO A 32 4.758 -16.145 3.359 1.00 24.14 H new ATOM 0 HG2 PRO A 32 1.824 -16.356 4.020 1.00 23.24 H new ATOM 0 HG3 PRO A 32 3.175 -16.072 5.098 1.00 23.24 H new ATOM 0 HD2 PRO A 32 1.581 -14.037 4.245 1.00 42.22 H new ATOM 0 HD3 PRO A 32 3.282 -13.787 4.583 1.00 42.22 H new ATOM 540 N ASN A 33 1.170 -15.792 1.148 1.00 35.33 N ATOM 541 CA ASN A 33 0.106 -16.383 0.348 1.00 53.25 C ATOM 542 C ASN A 33 -0.221 -15.495 -0.873 1.00 71.23 C ATOM 543 O ASN A 33 -0.643 -15.988 -1.907 1.00 33.23 O ATOM 544 CB ASN A 33 -1.122 -16.576 1.233 1.00 1.31 C ATOM 545 CG ASN A 33 -1.642 -15.258 1.733 1.00 51.11 C ATOM 546 OD1 ASN A 33 -2.585 -14.721 1.047 1.00 25.45 O flip ATOM 547 ND2 ASN A 33 -1.190 -14.739 2.752 1.00 41.15 N flip ATOM 0 H ASN A 33 0.833 -15.231 1.931 1.00 35.33 H new ATOM 0 HA ASN A 33 0.430 -17.350 -0.036 1.00 53.25 H new ATOM 0 HB2 ASN A 33 -1.902 -17.088 0.670 1.00 1.31 H new ATOM 0 HB3 ASN A 33 -0.867 -17.214 2.079 1.00 1.31 H new ATOM 0 HD21 ASN A 33 -0.440 -15.198 3.269 1.00 41.15 H new ATOM 0 HD22 ASN A 33 -1.565 -13.849 3.081 1.00 41.15 H new ATOM 554 N CYS A 34 -0.013 -14.195 -0.729 1.00 23.11 N ATOM 555 CA CYS A 34 -0.167 -13.232 -1.815 1.00 1.21 C ATOM 556 C CYS A 34 1.227 -12.712 -2.155 1.00 33.00 C ATOM 557 O CYS A 34 2.206 -13.446 -2.005 1.00 2.10 O ATOM 558 CB CYS A 34 -1.061 -12.061 -1.341 1.00 15.20 C ATOM 559 SG CYS A 34 -2.793 -12.478 -1.013 1.00 52.10 S ATOM 0 H CYS A 34 0.271 -13.772 0.155 1.00 23.11 H new ATOM 0 HA CYS A 34 -0.632 -13.693 -2.687 1.00 1.21 H new ATOM 0 HB2 CYS A 34 -0.629 -11.643 -0.432 1.00 15.20 H new ATOM 0 HB3 CYS A 34 -1.032 -11.277 -2.098 1.00 15.20 H new ATOM 0 HG CYS A 34 -2.850 -13.438 -0.139 1.00 52.10 H new ATOM 564 N ALA A 35 1.332 -11.499 -2.614 1.00 25.21 N ATOM 565 CA ALA A 35 2.611 -10.936 -2.937 1.00 63.24 C ATOM 566 C ALA A 35 2.958 -9.892 -1.913 1.00 13.21 C ATOM 567 O ALA A 35 3.725 -10.156 -0.984 1.00 33.00 O ATOM 568 CB ALA A 35 2.628 -10.360 -4.351 1.00 2.14 C ATOM 0 H ALA A 35 0.540 -10.876 -2.774 1.00 25.21 H new ATOM 0 HA ALA A 35 3.364 -11.724 -2.914 1.00 63.24 H new ATOM 0 HB1 ALA A 35 3.612 -9.942 -4.562 1.00 2.14 H new ATOM 0 HB2 ALA A 35 2.408 -11.151 -5.069 1.00 2.14 H new ATOM 0 HB3 ALA A 35 1.876 -9.576 -4.433 1.00 2.14 H new ATOM 574 N LEU A 36 2.341 -8.729 -2.033 1.00 14.02 N ATOM 575 CA LEU A 36 2.568 -7.656 -1.112 1.00 74.32 C ATOM 576 C LEU A 36 1.512 -6.582 -1.223 1.00 62.34 C ATOM 577 O LEU A 36 1.118 -6.188 -2.319 1.00 23.42 O ATOM 578 CB LEU A 36 4.036 -7.130 -1.172 1.00 11.22 C ATOM 579 CG LEU A 36 4.579 -6.609 -2.511 1.00 74.31 C ATOM 580 CD1 LEU A 36 4.058 -5.241 -2.829 1.00 20.44 C ATOM 581 CD2 LEU A 36 6.081 -6.615 -2.508 1.00 1.12 C ATOM 0 H LEU A 36 1.673 -8.514 -2.773 1.00 14.02 H new ATOM 0 HA LEU A 36 2.457 -8.055 -0.104 1.00 74.32 H new ATOM 0 HB2 LEU A 36 4.129 -6.326 -0.442 1.00 11.22 H new ATOM 0 HB3 LEU A 36 4.690 -7.937 -0.842 1.00 11.22 H new ATOM 0 HG LEU A 36 4.226 -7.282 -3.292 1.00 74.31 H new ATOM 0 HD11 LEU A 36 4.466 -4.909 -3.784 1.00 20.44 H new ATOM 0 HD12 LEU A 36 2.970 -5.271 -2.890 1.00 20.44 H new ATOM 0 HD13 LEU A 36 4.358 -4.546 -2.045 1.00 20.44 H new ATOM 0 HD21 LEU A 36 6.448 -6.243 -3.464 1.00 1.12 H new ATOM 0 HD22 LEU A 36 6.446 -5.974 -1.705 1.00 1.12 H new ATOM 0 HD23 LEU A 36 6.440 -7.632 -2.352 1.00 1.12 H new ATOM 593 N GLN A 37 1.016 -6.161 -0.091 1.00 12.53 N ATOM 594 CA GLN A 37 0.022 -5.126 -0.028 1.00 62.22 C ATOM 595 C GLN A 37 0.619 -3.932 0.650 1.00 42.11 C ATOM 596 O GLN A 37 1.418 -4.074 1.584 1.00 62.42 O ATOM 597 CB GLN A 37 -1.268 -5.569 0.693 1.00 5.23 C ATOM 598 CG GLN A 37 -2.088 -6.666 -0.006 1.00 23.13 C ATOM 599 CD GLN A 37 -1.434 -8.045 -0.063 1.00 12.32 C ATOM 600 OE1 GLN A 37 -1.653 -8.794 -1.002 1.00 62.33 O ATOM 601 NE2 GLN A 37 -0.687 -8.409 0.951 1.00 44.15 N ATOM 0 H GLN A 37 1.293 -6.529 0.819 1.00 12.53 H new ATOM 0 HA GLN A 37 -0.274 -4.881 -1.048 1.00 62.22 H new ATOM 0 HB2 GLN A 37 -1.001 -5.922 1.689 1.00 5.23 H new ATOM 0 HB3 GLN A 37 -1.906 -4.695 0.825 1.00 5.23 H new ATOM 0 HG2 GLN A 37 -3.046 -6.759 0.505 1.00 23.13 H new ATOM 0 HG3 GLN A 37 -2.300 -6.342 -1.025 1.00 23.13 H new ATOM 0 HE21 GLN A 37 -0.522 -7.761 1.721 1.00 44.15 H new ATOM 0 HE22 GLN A 37 -0.271 -9.340 0.970 1.00 44.15 H new ATOM 610 N ILE A 38 0.260 -2.773 0.192 1.00 1.34 N ATOM 611 CA ILE A 38 0.846 -1.557 0.675 1.00 1.25 C ATOM 612 C ILE A 38 -0.257 -0.675 1.235 1.00 42.42 C ATOM 613 O ILE A 38 -1.384 -0.744 0.768 1.00 14.20 O ATOM 614 CB ILE A 38 1.522 -0.830 -0.491 1.00 71.33 C ATOM 615 CG1 ILE A 38 2.367 -1.817 -1.294 1.00 30.24 C ATOM 616 CG2 ILE A 38 2.397 0.310 0.024 1.00 4.43 C ATOM 617 CD1 ILE A 38 3.013 -1.211 -2.493 1.00 1.04 C ATOM 0 H ILE A 38 -0.449 -2.641 -0.529 1.00 1.34 H new ATOM 0 HA ILE A 38 1.581 -1.777 1.449 1.00 1.25 H new ATOM 0 HB ILE A 38 0.751 -0.409 -1.136 1.00 71.33 H new ATOM 0 HG12 ILE A 38 3.139 -2.232 -0.646 1.00 30.24 H new ATOM 0 HG13 ILE A 38 1.737 -2.648 -1.612 1.00 30.24 H new ATOM 0 HG21 ILE A 38 2.869 0.815 -0.818 1.00 4.43 H new ATOM 0 HG22 ILE A 38 1.781 1.021 0.575 1.00 4.43 H new ATOM 0 HG23 ILE A 38 3.166 -0.091 0.684 1.00 4.43 H new ATOM 0 HD11 ILE A 38 3.597 -1.970 -3.014 1.00 1.04 H new ATOM 0 HD12 ILE A 38 2.246 -0.821 -3.161 1.00 1.04 H new ATOM 0 HD13 ILE A 38 3.670 -0.399 -2.181 1.00 1.04 H new ATOM 629 N VAL A 39 0.058 0.139 2.215 1.00 4.24 N ATOM 630 CA VAL A 39 -0.932 1.009 2.840 1.00 11.44 C ATOM 631 C VAL A 39 -0.437 2.450 2.887 1.00 24.25 C ATOM 632 O VAL A 39 0.691 2.696 3.271 1.00 64.21 O ATOM 633 CB VAL A 39 -1.334 0.523 4.270 1.00 34.23 C ATOM 634 CG1 VAL A 39 -2.042 -0.828 4.207 1.00 41.14 C ATOM 635 CG2 VAL A 39 -0.115 0.433 5.190 1.00 45.23 C ATOM 0 H VAL A 39 0.997 0.223 2.605 1.00 4.24 H new ATOM 0 HA VAL A 39 -1.827 0.964 2.220 1.00 11.44 H new ATOM 0 HB VAL A 39 -2.022 1.261 4.684 1.00 34.23 H new ATOM 0 HG11 VAL A 39 -2.312 -1.145 5.214 1.00 41.14 H new ATOM 0 HG12 VAL A 39 -2.944 -0.738 3.601 1.00 41.14 H new ATOM 0 HG13 VAL A 39 -1.377 -1.567 3.760 1.00 41.14 H new ATOM 0 HG21 VAL A 39 -0.428 0.092 6.177 1.00 45.23 H new ATOM 0 HG22 VAL A 39 0.604 -0.273 4.774 1.00 45.23 H new ATOM 0 HG23 VAL A 39 0.349 1.415 5.276 1.00 45.23 H new ATOM 645 N ALA A 40 -1.271 3.383 2.479 1.00 54.34 N ATOM 646 CA ALA A 40 -0.919 4.795 2.480 1.00 71.40 C ATOM 647 C ALA A 40 -1.858 5.577 3.330 1.00 21.32 C ATOM 648 O ALA A 40 -3.056 5.560 3.092 1.00 31.13 O ATOM 649 CB ALA A 40 -1.001 5.371 1.079 1.00 70.34 C ATOM 0 H ALA A 40 -2.212 3.189 2.137 1.00 54.34 H new ATOM 0 HA ALA A 40 0.097 4.867 2.867 1.00 71.40 H new ATOM 0 HB1 ALA A 40 -0.734 6.427 1.104 1.00 70.34 H new ATOM 0 HB2 ALA A 40 -0.311 4.837 0.425 1.00 70.34 H new ATOM 0 HB3 ALA A 40 -2.017 5.263 0.700 1.00 70.34 H new ATOM 655 N ARG A 41 -1.345 6.251 4.316 1.00 23.33 N ATOM 656 CA ARG A 41 -2.159 7.158 5.065 1.00 55.51 C ATOM 657 C ARG A 41 -1.861 8.551 4.618 1.00 15.41 C ATOM 658 O ARG A 41 -0.708 8.981 4.641 1.00 65.20 O ATOM 659 CB ARG A 41 -1.995 6.997 6.564 1.00 23.01 C ATOM 660 CG ARG A 41 -2.812 7.974 7.369 1.00 52.25 C ATOM 661 CD ARG A 41 -2.902 7.548 8.816 1.00 60.34 C ATOM 662 NE ARG A 41 -1.592 7.461 9.487 1.00 2.13 N ATOM 663 CZ ARG A 41 -1.349 6.686 10.560 1.00 40.23 C ATOM 664 NH1 ARG A 41 -2.278 5.853 11.007 1.00 61.13 N ATOM 665 NH2 ARG A 41 -0.174 6.730 11.166 1.00 72.24 N ATOM 0 H ARG A 41 -0.373 6.190 4.618 1.00 23.33 H new ATOM 0 HA ARG A 41 -3.206 6.928 4.867 1.00 55.51 H new ATOM 0 HB2 ARG A 41 -2.277 5.982 6.845 1.00 23.01 H new ATOM 0 HB3 ARG A 41 -0.943 7.118 6.821 1.00 23.01 H new ATOM 0 HG2 ARG A 41 -2.364 8.966 7.306 1.00 52.25 H new ATOM 0 HG3 ARG A 41 -3.814 8.050 6.946 1.00 52.25 H new ATOM 0 HD2 ARG A 41 -3.531 8.255 9.356 1.00 60.34 H new ATOM 0 HD3 ARG A 41 -3.394 6.577 8.871 1.00 60.34 H new ATOM 0 HE ARG A 41 -0.825 8.021 9.116 1.00 2.13 H new ATOM 0 HH11 ARG A 41 -3.182 5.797 10.537 1.00 61.13 H new ATOM 0 HH12 ARG A 41 -2.089 5.268 11.821 1.00 61.13 H new ATOM 0 HH21 ARG A 41 0.555 7.354 10.821 1.00 72.24 H new ATOM 0 HH22 ARG A 41 0.003 6.140 11.979 1.00 72.24 H new ATOM 679 N LEU A 42 -2.878 9.240 4.202 1.00 11.22 N ATOM 680 CA LEU A 42 -2.715 10.575 3.639 1.00 72.14 C ATOM 681 C LEU A 42 -2.400 11.591 4.720 1.00 34.14 C ATOM 682 O LEU A 42 -2.974 11.546 5.790 1.00 30.54 O ATOM 683 CB LEU A 42 -3.972 11.030 2.856 1.00 25.14 C ATOM 684 CG LEU A 42 -4.487 10.106 1.727 1.00 1.11 C ATOM 685 CD1 LEU A 42 -5.367 10.852 0.727 1.00 35.11 C ATOM 686 CD2 LEU A 42 -3.381 9.318 1.032 1.00 13.43 C ATOM 0 H LEU A 42 -3.843 8.910 4.236 1.00 11.22 H new ATOM 0 HA LEU A 42 -1.877 10.519 2.944 1.00 72.14 H new ATOM 0 HB2 LEU A 42 -4.782 11.168 3.572 1.00 25.14 H new ATOM 0 HB3 LEU A 42 -3.761 12.007 2.421 1.00 25.14 H new ATOM 0 HG LEU A 42 -5.114 9.365 2.223 1.00 1.11 H new ATOM 0 HD11 LEU A 42 -5.704 10.162 -0.046 1.00 35.11 H new ATOM 0 HD12 LEU A 42 -6.232 11.269 1.243 1.00 35.11 H new ATOM 0 HD13 LEU A 42 -4.794 11.658 0.269 1.00 35.11 H new ATOM 0 HD21 LEU A 42 -3.815 8.692 0.252 1.00 13.43 H new ATOM 0 HD22 LEU A 42 -2.666 10.010 0.586 1.00 13.43 H new ATOM 0 HD23 LEU A 42 -2.870 8.688 1.760 1.00 13.43 H new ATOM 698 N LYS A 43 -1.475 12.490 4.438 1.00 10.34 N ATOM 699 CA LYS A 43 -1.147 13.577 5.364 1.00 51.23 C ATOM 700 C LYS A 43 -2.317 14.544 5.437 1.00 22.53 C ATOM 701 O LYS A 43 -2.692 15.013 6.497 1.00 43.12 O ATOM 702 CB LYS A 43 0.080 14.359 4.873 1.00 50.31 C ATOM 703 CG LYS A 43 1.334 13.575 4.741 1.00 25.50 C ATOM 704 CD LYS A 43 2.426 14.463 4.203 1.00 62.30 C ATOM 705 CE LYS A 43 3.746 13.790 4.306 1.00 74.23 C ATOM 706 NZ LYS A 43 4.849 14.632 3.787 1.00 61.21 N ATOM 0 H LYS A 43 -0.932 12.495 3.575 1.00 10.34 H new ATOM 0 HA LYS A 43 -0.937 13.141 6.341 1.00 51.23 H new ATOM 0 HB2 LYS A 43 -0.156 14.798 3.903 1.00 50.31 H new ATOM 0 HB3 LYS A 43 0.261 15.185 5.561 1.00 50.31 H new ATOM 0 HG2 LYS A 43 1.625 13.168 5.709 1.00 25.50 H new ATOM 0 HG3 LYS A 43 1.177 12.728 4.073 1.00 25.50 H new ATOM 0 HD2 LYS A 43 2.219 14.713 3.162 1.00 62.30 H new ATOM 0 HD3 LYS A 43 2.446 15.401 4.758 1.00 62.30 H new ATOM 0 HE2 LYS A 43 3.943 13.539 5.348 1.00 74.23 H new ATOM 0 HE3 LYS A 43 3.717 12.852 3.752 1.00 74.23 H new ATOM 0 HZ1 LYS A 43 5.750 14.120 3.880 1.00 61.21 H new ATOM 0 HZ2 LYS A 43 4.677 14.851 2.785 1.00 61.21 H new ATOM 0 HZ3 LYS A 43 4.896 15.517 4.331 1.00 61.21 H new ATOM 720 N ASN A 44 -2.898 14.806 4.291 1.00 61.23 N ATOM 721 CA ASN A 44 -3.985 15.762 4.173 1.00 1.40 C ATOM 722 C ASN A 44 -5.324 15.147 4.518 1.00 1.24 C ATOM 723 O ASN A 44 -6.101 15.727 5.273 1.00 41.14 O ATOM 724 CB ASN A 44 -4.007 16.363 2.755 1.00 53.32 C ATOM 725 CG ASN A 44 -5.172 17.315 2.497 1.00 3.41 C ATOM 726 OD1 ASN A 44 -5.079 18.510 2.754 1.00 74.22 O ATOM 727 ND2 ASN A 44 -6.248 16.805 1.945 1.00 22.02 N ATOM 0 H ASN A 44 -2.634 14.365 3.410 1.00 61.23 H new ATOM 0 HA ASN A 44 -3.807 16.559 4.895 1.00 1.40 H new ATOM 0 HB2 ASN A 44 -3.072 16.896 2.584 1.00 53.32 H new ATOM 0 HB3 ASN A 44 -4.048 15.551 2.029 1.00 53.32 H new ATOM 0 HD21 ASN A 44 -7.039 17.408 1.717 1.00 22.02 H new ATOM 0 HD22 ASN A 44 -6.293 15.806 1.744 1.00 22.02 H new ATOM 734 N ASN A 45 -5.592 13.964 3.989 1.00 34.20 N ATOM 735 CA ASN A 45 -6.890 13.341 4.208 1.00 51.51 C ATOM 736 C ASN A 45 -6.921 12.510 5.489 1.00 51.32 C ATOM 737 O ASN A 45 -7.982 12.255 6.044 1.00 33.25 O ATOM 738 CB ASN A 45 -7.315 12.513 3.000 1.00 3.54 C ATOM 739 CG ASN A 45 -8.756 12.022 3.064 1.00 21.42 C ATOM 740 OD1 ASN A 45 -9.621 12.649 3.678 1.00 73.34 O ATOM 741 ND2 ASN A 45 -9.027 10.925 2.413 1.00 21.23 N ATOM 0 H ASN A 45 -4.944 13.424 3.416 1.00 34.20 H new ATOM 0 HA ASN A 45 -7.613 14.146 4.335 1.00 51.51 H new ATOM 0 HB2 ASN A 45 -7.185 13.111 2.098 1.00 3.54 H new ATOM 0 HB3 ASN A 45 -6.652 11.653 2.910 1.00 3.54 H new ATOM 0 HD21 ASN A 45 -9.980 10.561 2.402 1.00 21.23 H new ATOM 0 HD22 ASN A 45 -8.286 10.431 1.915 1.00 21.23 H new ATOM 748 N ASN A 46 -5.735 12.090 5.954 1.00 52.01 N ATOM 749 CA ASN A 46 -5.558 11.283 7.200 1.00 4.14 C ATOM 750 C ASN A 46 -6.147 9.873 7.040 1.00 2.43 C ATOM 751 O ASN A 46 -6.139 9.059 7.959 1.00 72.33 O ATOM 752 CB ASN A 46 -6.131 12.042 8.444 1.00 3.25 C ATOM 753 CG ASN A 46 -5.881 11.358 9.794 1.00 33.52 C ATOM 754 OD1 ASN A 46 -4.841 11.574 10.425 1.00 2.02 O ATOM 755 ND2 ASN A 46 -6.829 10.580 10.260 1.00 30.31 N ATOM 0 H ASN A 46 -4.855 12.296 5.481 1.00 52.01 H new ATOM 0 HA ASN A 46 -4.490 11.152 7.376 1.00 4.14 H new ATOM 0 HB2 ASN A 46 -5.695 13.041 8.474 1.00 3.25 H new ATOM 0 HB3 ASN A 46 -7.206 12.167 8.311 1.00 3.25 H new ATOM 0 HD21 ASN A 46 -6.720 10.132 11.170 1.00 30.31 H new ATOM 0 HD22 ASN A 46 -7.675 10.423 9.713 1.00 30.31 H new ATOM 762 N ARG A 47 -6.591 9.562 5.850 1.00 33.44 N ATOM 763 CA ARG A 47 -7.184 8.277 5.615 1.00 24.20 C ATOM 764 C ARG A 47 -6.185 7.368 4.978 1.00 71.40 C ATOM 765 O ARG A 47 -5.274 7.822 4.285 1.00 52.01 O ATOM 766 CB ARG A 47 -8.462 8.351 4.786 1.00 70.12 C ATOM 767 CG ARG A 47 -9.572 9.174 5.417 1.00 4.11 C ATOM 768 CD ARG A 47 -10.845 9.081 4.597 1.00 4.25 C ATOM 769 NE ARG A 47 -11.915 9.945 5.113 1.00 14.20 N ATOM 770 CZ ARG A 47 -13.223 9.770 4.865 1.00 42.13 C ATOM 771 NH1 ARG A 47 -13.636 8.702 4.189 1.00 73.54 N ATOM 772 NH2 ARG A 47 -14.110 10.658 5.304 1.00 61.14 N ATOM 0 H ARG A 47 -6.553 10.177 5.037 1.00 33.44 H new ATOM 0 HA ARG A 47 -7.478 7.874 6.584 1.00 24.20 H new ATOM 0 HB2 ARG A 47 -8.223 8.773 3.810 1.00 70.12 H new ATOM 0 HB3 ARG A 47 -8.829 7.339 4.615 1.00 70.12 H new ATOM 0 HG2 ARG A 47 -9.761 8.821 6.431 1.00 4.11 H new ATOM 0 HG3 ARG A 47 -9.259 10.215 5.495 1.00 4.11 H new ATOM 0 HD2 ARG A 47 -10.628 9.355 3.565 1.00 4.25 H new ATOM 0 HD3 ARG A 47 -11.191 8.047 4.587 1.00 4.25 H new ATOM 0 HE ARG A 47 -11.645 10.734 5.701 1.00 14.20 H new ATOM 0 HH11 ARG A 47 -12.959 8.015 3.858 1.00 73.54 H new ATOM 0 HH12 ARG A 47 -14.630 8.570 4.001 1.00 73.54 H new ATOM 0 HH21 ARG A 47 -13.797 11.474 5.830 1.00 61.14 H new ATOM 0 HH22 ARG A 47 -15.103 10.523 5.115 1.00 61.14 H new ATOM 786 N GLN A 48 -6.329 6.115 5.241 1.00 11.14 N ATOM 787 CA GLN A 48 -5.454 5.131 4.765 1.00 43.31 C ATOM 788 C GLN A 48 -6.095 4.254 3.712 1.00 44.10 C ATOM 789 O GLN A 48 -7.172 3.668 3.925 1.00 21.21 O ATOM 790 CB GLN A 48 -4.921 4.342 5.936 1.00 34.21 C ATOM 791 CG GLN A 48 -4.217 3.075 5.569 1.00 71.12 C ATOM 792 CD GLN A 48 -3.490 2.464 6.741 1.00 63.51 C ATOM 793 OE1 GLN A 48 -3.028 3.171 7.637 1.00 55.34 O ATOM 794 NE2 GLN A 48 -3.401 1.165 6.765 1.00 51.12 N ATOM 0 H GLN A 48 -7.089 5.747 5.814 1.00 11.14 H new ATOM 0 HA GLN A 48 -4.617 5.612 4.260 1.00 43.31 H new ATOM 0 HB2 GLN A 48 -4.234 4.973 6.499 1.00 34.21 H new ATOM 0 HB3 GLN A 48 -5.750 4.101 6.601 1.00 34.21 H new ATOM 0 HG2 GLN A 48 -4.941 2.359 5.180 1.00 71.12 H new ATOM 0 HG3 GLN A 48 -3.506 3.276 4.768 1.00 71.12 H new ATOM 0 HE21 GLN A 48 -3.796 0.613 6.004 1.00 51.12 H new ATOM 0 HE22 GLN A 48 -2.936 0.700 7.545 1.00 51.12 H new ATOM 803 N VAL A 49 -5.435 4.189 2.579 1.00 53.11 N ATOM 804 CA VAL A 49 -5.846 3.392 1.449 1.00 64.15 C ATOM 805 C VAL A 49 -4.703 2.492 1.007 1.00 54.22 C ATOM 806 O VAL A 49 -3.539 2.858 1.119 1.00 25.11 O ATOM 807 CB VAL A 49 -6.314 4.278 0.248 1.00 24.21 C ATOM 808 CG1 VAL A 49 -7.554 5.068 0.624 1.00 52.03 C ATOM 809 CG2 VAL A 49 -5.206 5.228 -0.204 1.00 71.24 C ATOM 0 H VAL A 49 -4.571 4.706 2.414 1.00 53.11 H new ATOM 0 HA VAL A 49 -6.695 2.786 1.766 1.00 64.15 H new ATOM 0 HB VAL A 49 -6.553 3.614 -0.582 1.00 24.21 H new ATOM 0 HG11 VAL A 49 -7.867 5.679 -0.223 1.00 52.03 H new ATOM 0 HG12 VAL A 49 -8.356 4.380 0.891 1.00 52.03 H new ATOM 0 HG13 VAL A 49 -7.331 5.713 1.474 1.00 52.03 H new ATOM 0 HG21 VAL A 49 -5.562 5.830 -1.040 1.00 71.24 H new ATOM 0 HG22 VAL A 49 -4.928 5.882 0.622 1.00 71.24 H new ATOM 0 HG23 VAL A 49 -4.337 4.650 -0.517 1.00 71.24 H new ATOM 819 N CYS A 50 -5.038 1.310 0.587 1.00 2.44 N ATOM 820 CA CYS A 50 -4.073 0.360 0.042 1.00 42.20 C ATOM 821 C CYS A 50 -3.479 0.892 -1.248 1.00 41.50 C ATOM 822 O CYS A 50 -4.200 1.410 -2.087 1.00 62.05 O ATOM 823 CB CYS A 50 -4.759 -0.981 -0.203 1.00 14.10 C ATOM 824 SG CYS A 50 -5.396 -1.762 1.329 1.00 13.55 S ATOM 0 H CYS A 50 -5.996 0.959 0.607 1.00 2.44 H new ATOM 0 HA CYS A 50 -3.264 0.222 0.760 1.00 42.20 H new ATOM 0 HB2 CYS A 50 -5.585 -0.837 -0.899 1.00 14.10 H new ATOM 0 HB3 CYS A 50 -4.053 -1.660 -0.682 1.00 14.10 H new ATOM 829 N ILE A 51 -2.181 0.776 -1.401 1.00 2.53 N ATOM 830 CA ILE A 51 -1.517 1.274 -2.591 1.00 15.33 C ATOM 831 C ILE A 51 -1.241 0.117 -3.528 1.00 24.45 C ATOM 832 O ILE A 51 -0.928 -0.992 -3.081 1.00 41.05 O ATOM 833 CB ILE A 51 -0.149 1.939 -2.299 1.00 41.13 C ATOM 834 CG1 ILE A 51 -0.210 2.871 -1.109 1.00 22.43 C ATOM 835 CG2 ILE A 51 0.303 2.724 -3.522 1.00 41.31 C ATOM 836 CD1 ILE A 51 1.130 3.520 -0.818 1.00 12.42 C ATOM 0 H ILE A 51 -1.560 0.342 -0.718 1.00 2.53 H new ATOM 0 HA ILE A 51 -2.186 2.020 -3.020 1.00 15.33 H new ATOM 0 HB ILE A 51 0.560 1.144 -2.067 1.00 41.13 H new ATOM 0 HG12 ILE A 51 -0.954 3.646 -1.295 1.00 22.43 H new ATOM 0 HG13 ILE A 51 -0.541 2.315 -0.231 1.00 22.43 H new ATOM 0 HG21 ILE A 51 1.266 3.193 -3.318 1.00 41.31 H new ATOM 0 HG22 ILE A 51 0.401 2.049 -4.372 1.00 41.31 H new ATOM 0 HG23 ILE A 51 -0.434 3.494 -3.753 1.00 41.31 H new ATOM 0 HD11 ILE A 51 1.035 4.180 0.044 1.00 12.42 H new ATOM 0 HD12 ILE A 51 1.869 2.748 -0.605 1.00 12.42 H new ATOM 0 HD13 ILE A 51 1.450 4.099 -1.684 1.00 12.42 H new ATOM 848 N ASP A 52 -1.366 0.377 -4.800 1.00 72.40 N ATOM 849 CA ASP A 52 -1.066 -0.593 -5.837 1.00 2.45 C ATOM 850 C ASP A 52 0.453 -0.743 -5.947 1.00 45.51 C ATOM 851 O ASP A 52 1.160 0.249 -6.168 1.00 40.35 O ATOM 852 CB ASP A 52 -1.635 -0.102 -7.166 1.00 51.01 C ATOM 853 CG ASP A 52 -1.361 -1.029 -8.319 1.00 5.31 C ATOM 854 OD1 ASP A 52 -2.196 -1.919 -8.586 1.00 20.02 O ATOM 855 OD2 ASP A 52 -0.334 -0.859 -8.990 1.00 74.12 O ATOM 0 H ASP A 52 -1.683 1.278 -5.159 1.00 72.40 H new ATOM 0 HA ASP A 52 -1.512 -1.556 -5.591 1.00 2.45 H new ATOM 0 HB2 ASP A 52 -2.712 0.029 -7.064 1.00 51.01 H new ATOM 0 HB3 ASP A 52 -1.215 0.878 -7.391 1.00 51.01 H new ATOM 860 N PRO A 53 0.981 -1.965 -5.791 1.00 33.14 N ATOM 861 CA PRO A 53 2.425 -2.199 -5.786 1.00 50.12 C ATOM 862 C PRO A 53 3.132 -2.049 -7.134 1.00 12.11 C ATOM 863 O PRO A 53 4.324 -2.331 -7.238 1.00 44.43 O ATOM 864 CB PRO A 53 2.583 -3.616 -5.263 1.00 64.33 C ATOM 865 CG PRO A 53 1.265 -4.292 -5.452 1.00 44.14 C ATOM 866 CD PRO A 53 0.213 -3.211 -5.568 1.00 52.51 C ATOM 0 HA PRO A 53 2.902 -1.434 -5.174 1.00 50.12 H new ATOM 0 HB2 PRO A 53 3.369 -4.143 -5.804 1.00 64.33 H new ATOM 0 HB3 PRO A 53 2.868 -3.611 -4.211 1.00 64.33 H new ATOM 0 HG2 PRO A 53 1.277 -4.913 -6.348 1.00 44.14 H new ATOM 0 HG3 PRO A 53 1.047 -4.950 -4.611 1.00 44.14 H new ATOM 0 HD2 PRO A 53 -0.470 -3.409 -6.394 1.00 52.51 H new ATOM 0 HD3 PRO A 53 -0.392 -3.147 -4.663 1.00 52.51 H new ATOM 874 N LYS A 54 2.436 -1.614 -8.162 1.00 55.45 N ATOM 875 CA LYS A 54 3.089 -1.430 -9.434 1.00 4.12 C ATOM 876 C LYS A 54 3.709 -0.052 -9.539 1.00 14.44 C ATOM 877 O LYS A 54 4.453 0.236 -10.489 1.00 41.55 O ATOM 878 CB LYS A 54 2.156 -1.700 -10.597 1.00 4.42 C ATOM 879 CG LYS A 54 1.629 -3.126 -10.634 1.00 51.51 C ATOM 880 CD LYS A 54 0.726 -3.355 -11.827 1.00 1.13 C ATOM 881 CE LYS A 54 -0.510 -2.486 -11.779 1.00 43.15 C ATOM 882 NZ LYS A 54 -1.356 -2.688 -12.962 1.00 44.33 N ATOM 0 H LYS A 54 1.442 -1.387 -8.143 1.00 55.45 H new ATOM 0 HA LYS A 54 3.892 -2.165 -9.489 1.00 4.12 H new ATOM 0 HB2 LYS A 54 1.313 -1.011 -10.544 1.00 4.42 H new ATOM 0 HB3 LYS A 54 2.680 -1.491 -11.529 1.00 4.42 H new ATOM 0 HG2 LYS A 54 2.466 -3.823 -10.671 1.00 51.51 H new ATOM 0 HG3 LYS A 54 1.080 -3.336 -9.716 1.00 51.51 H new ATOM 0 HD2 LYS A 54 1.278 -3.149 -12.744 1.00 1.13 H new ATOM 0 HD3 LYS A 54 0.430 -4.404 -11.862 1.00 1.13 H new ATOM 0 HE2 LYS A 54 -1.081 -2.713 -10.879 1.00 43.15 H new ATOM 0 HE3 LYS A 54 -0.217 -1.438 -11.715 1.00 43.15 H new ATOM 0 HZ1 LYS A 54 -2.195 -2.077 -12.897 1.00 44.33 H new ATOM 0 HZ2 LYS A 54 -0.818 -2.447 -13.819 1.00 44.33 H new ATOM 0 HZ3 LYS A 54 -1.655 -3.683 -13.009 1.00 44.33 H new ATOM 896 N LEU A 55 3.409 0.806 -8.572 1.00 22.22 N ATOM 897 CA LEU A 55 3.991 2.138 -8.542 1.00 34.03 C ATOM 898 C LEU A 55 5.501 2.064 -8.353 1.00 64.05 C ATOM 899 O LEU A 55 6.002 1.514 -7.367 1.00 52.35 O ATOM 900 CB LEU A 55 3.348 3.010 -7.475 1.00 24.40 C ATOM 901 CG LEU A 55 1.854 3.265 -7.631 1.00 42.45 C ATOM 902 CD1 LEU A 55 1.356 4.170 -6.527 1.00 51.11 C ATOM 903 CD2 LEU A 55 1.550 3.866 -8.990 1.00 63.33 C ATOM 0 H LEU A 55 2.770 0.603 -7.803 1.00 22.22 H new ATOM 0 HA LEU A 55 3.790 2.606 -9.506 1.00 34.03 H new ATOM 0 HB2 LEU A 55 3.518 2.545 -6.504 1.00 24.40 H new ATOM 0 HB3 LEU A 55 3.861 3.972 -7.462 1.00 24.40 H new ATOM 0 HG LEU A 55 1.334 2.310 -7.558 1.00 42.45 H new ATOM 0 HD11 LEU A 55 0.287 4.343 -6.652 1.00 51.11 H new ATOM 0 HD12 LEU A 55 1.537 3.699 -5.561 1.00 51.11 H new ATOM 0 HD13 LEU A 55 1.885 5.122 -6.571 1.00 51.11 H new ATOM 0 HD21 LEU A 55 0.478 4.040 -9.079 1.00 63.33 H new ATOM 0 HD22 LEU A 55 2.081 4.812 -9.096 1.00 63.33 H new ATOM 0 HD23 LEU A 55 1.873 3.179 -9.772 1.00 63.33 H new ATOM 915 N LYS A 56 6.203 2.638 -9.291 1.00 13.02 N ATOM 916 CA LYS A 56 7.646 2.580 -9.361 1.00 2.24 C ATOM 917 C LYS A 56 8.275 3.395 -8.221 1.00 63.34 C ATOM 918 O LYS A 56 9.355 3.058 -7.733 1.00 30.45 O ATOM 919 CB LYS A 56 8.081 3.048 -10.783 1.00 23.10 C ATOM 920 CG LYS A 56 9.546 2.811 -11.212 1.00 51.11 C ATOM 921 CD LYS A 56 10.557 3.781 -10.610 1.00 42.25 C ATOM 922 CE LYS A 56 11.944 3.492 -11.174 1.00 51.33 C ATOM 923 NZ LYS A 56 12.955 4.486 -10.765 1.00 72.13 N ATOM 0 H LYS A 56 5.781 3.174 -10.049 1.00 13.02 H new ATOM 0 HA LYS A 56 8.008 1.562 -9.219 1.00 2.24 H new ATOM 0 HB2 LYS A 56 7.437 2.551 -11.509 1.00 23.10 H new ATOM 0 HB3 LYS A 56 7.881 4.117 -10.858 1.00 23.10 H new ATOM 0 HG2 LYS A 56 9.830 1.795 -10.936 1.00 51.11 H new ATOM 0 HG3 LYS A 56 9.606 2.875 -12.298 1.00 51.11 H new ATOM 0 HD2 LYS A 56 10.269 4.808 -10.835 1.00 42.25 H new ATOM 0 HD3 LYS A 56 10.568 3.683 -9.524 1.00 42.25 H new ATOM 0 HE2 LYS A 56 12.263 2.502 -10.847 1.00 51.33 H new ATOM 0 HE3 LYS A 56 11.889 3.466 -12.262 1.00 51.33 H new ATOM 0 HZ1 LYS A 56 13.811 4.369 -11.344 1.00 72.13 H new ATOM 0 HZ2 LYS A 56 12.574 5.444 -10.899 1.00 72.13 H new ATOM 0 HZ3 LYS A 56 13.194 4.346 -9.763 1.00 72.13 H new ATOM 937 N TRP A 57 7.573 4.437 -7.764 1.00 52.24 N ATOM 938 CA TRP A 57 8.098 5.258 -6.677 1.00 10.21 C ATOM 939 C TRP A 57 8.083 4.474 -5.366 1.00 65.10 C ATOM 940 O TRP A 57 8.935 4.673 -4.497 1.00 11.00 O ATOM 941 CB TRP A 57 7.337 6.619 -6.521 1.00 63.01 C ATOM 942 CG TRP A 57 5.908 6.568 -5.979 1.00 11.14 C ATOM 943 CD1 TRP A 57 4.743 6.656 -6.689 1.00 74.11 C ATOM 944 CD2 TRP A 57 5.516 6.445 -4.595 1.00 24.23 C ATOM 945 NE1 TRP A 57 3.663 6.604 -5.830 1.00 3.01 N ATOM 946 CE2 TRP A 57 4.112 6.464 -4.546 1.00 32.54 C ATOM 947 CE3 TRP A 57 6.224 6.314 -3.399 1.00 74.01 C ATOM 948 CZ2 TRP A 57 3.404 6.358 -3.340 1.00 4.32 C ATOM 949 CZ3 TRP A 57 5.529 6.203 -2.223 1.00 3.23 C ATOM 950 CH2 TRP A 57 4.134 6.227 -2.200 1.00 64.33 C ATOM 0 H TRP A 57 6.662 4.724 -8.122 1.00 52.24 H new ATOM 0 HA TRP A 57 9.128 5.507 -6.934 1.00 10.21 H new ATOM 0 HB2 TRP A 57 7.924 7.260 -5.863 1.00 63.01 H new ATOM 0 HB3 TRP A 57 7.310 7.104 -7.497 1.00 63.01 H new ATOM 0 HD1 TRP A 57 4.677 6.752 -7.763 1.00 74.11 H new ATOM 0 HE1 TRP A 57 2.684 6.661 -6.110 1.00 3.01 H new ATOM 0 HE3 TRP A 57 7.304 6.300 -3.400 1.00 74.01 H new ATOM 0 HZ2 TRP A 57 2.324 6.379 -3.318 1.00 4.32 H new ATOM 0 HZ3 TRP A 57 6.072 6.095 -1.296 1.00 3.23 H new ATOM 0 HH2 TRP A 57 3.621 6.139 -1.253 1.00 64.33 H new ATOM 961 N ILE A 58 7.111 3.580 -5.248 1.00 13.31 N ATOM 962 CA ILE A 58 6.922 2.751 -4.069 1.00 22.12 C ATOM 963 C ILE A 58 8.095 1.829 -3.847 1.00 64.53 C ATOM 964 O ILE A 58 8.697 1.823 -2.782 1.00 40.14 O ATOM 965 CB ILE A 58 5.626 1.895 -4.250 1.00 64.32 C ATOM 966 CG1 ILE A 58 4.375 2.707 -3.943 1.00 24.41 C ATOM 967 CG2 ILE A 58 5.657 0.608 -3.437 1.00 71.14 C ATOM 968 CD1 ILE A 58 4.220 3.003 -2.487 1.00 3.51 C ATOM 0 H ILE A 58 6.422 3.409 -5.980 1.00 13.31 H new ATOM 0 HA ILE A 58 6.834 3.405 -3.202 1.00 22.12 H new ATOM 0 HB ILE A 58 5.592 1.605 -5.300 1.00 64.32 H new ATOM 0 HG12 ILE A 58 4.411 3.644 -4.498 1.00 24.41 H new ATOM 0 HG13 ILE A 58 3.499 2.162 -4.294 1.00 24.41 H new ATOM 0 HG21 ILE A 58 4.733 0.053 -3.600 1.00 71.14 H new ATOM 0 HG22 ILE A 58 6.506 0.000 -3.750 1.00 71.14 H new ATOM 0 HG23 ILE A 58 5.754 0.849 -2.378 1.00 71.14 H new ATOM 0 HD11 ILE A 58 3.311 3.584 -2.329 1.00 3.51 H new ATOM 0 HD12 ILE A 58 4.155 2.068 -1.931 1.00 3.51 H new ATOM 0 HD13 ILE A 58 5.081 3.573 -2.138 1.00 3.51 H new ATOM 980 N GLN A 59 8.445 1.105 -4.856 1.00 51.41 N ATOM 981 CA GLN A 59 9.472 0.120 -4.742 1.00 43.22 C ATOM 982 C GLN A 59 10.853 0.749 -4.622 1.00 51.43 C ATOM 983 O GLN A 59 11.727 0.234 -3.929 1.00 21.22 O ATOM 984 CB GLN A 59 9.357 -0.882 -5.873 1.00 54.21 C ATOM 985 CG GLN A 59 9.351 -0.288 -7.270 1.00 22.21 C ATOM 986 CD GLN A 59 9.046 -1.325 -8.326 1.00 63.44 C ATOM 987 OE1 GLN A 59 8.250 -2.311 -7.967 1.00 24.43 O flip ATOM 988 NE2 GLN A 59 9.515 -1.233 -9.465 1.00 73.20 N flip ATOM 0 H GLN A 59 8.028 1.178 -5.784 1.00 51.41 H new ATOM 0 HA GLN A 59 9.333 -0.430 -3.811 1.00 43.22 H new ATOM 0 HB2 GLN A 59 10.187 -1.585 -5.799 1.00 54.21 H new ATOM 0 HB3 GLN A 59 8.440 -1.455 -5.736 1.00 54.21 H new ATOM 0 HG2 GLN A 59 8.610 0.510 -7.321 1.00 22.21 H new ATOM 0 HG3 GLN A 59 10.321 0.164 -7.476 1.00 22.21 H new ATOM 0 HE21 GLN A 59 10.128 -0.453 -9.703 1.00 73.20 H new ATOM 0 HE22 GLN A 59 9.289 -1.937 -10.168 1.00 73.20 H new ATOM 997 N GLU A 60 11.014 1.903 -5.233 1.00 72.34 N ATOM 998 CA GLU A 60 12.279 2.630 -5.192 1.00 53.02 C ATOM 999 C GLU A 60 12.528 3.253 -3.811 1.00 11.04 C ATOM 1000 O GLU A 60 13.656 3.626 -3.458 1.00 33.30 O ATOM 1001 CB GLU A 60 12.323 3.674 -6.324 1.00 2.15 C ATOM 1002 CG GLU A 60 13.550 4.568 -6.338 1.00 3.15 C ATOM 1003 CD GLU A 60 13.575 5.492 -7.520 1.00 22.25 C ATOM 1004 OE1 GLU A 60 12.995 6.593 -7.462 1.00 64.23 O ATOM 1005 OE2 GLU A 60 14.187 5.131 -8.536 1.00 1.35 O ATOM 0 H GLU A 60 10.282 2.367 -5.770 1.00 72.34 H new ATOM 0 HA GLU A 60 13.094 1.925 -5.357 1.00 53.02 H new ATOM 0 HB2 GLU A 60 12.264 3.152 -7.279 1.00 2.15 H new ATOM 0 HB3 GLU A 60 11.436 4.304 -6.249 1.00 2.15 H new ATOM 0 HG2 GLU A 60 13.577 5.156 -5.421 1.00 3.15 H new ATOM 0 HG3 GLU A 60 14.447 3.948 -6.346 1.00 3.15 H new ATOM 1012 N TYR A 61 11.507 3.301 -3.033 1.00 43.21 N ATOM 1013 CA TYR A 61 11.572 3.882 -1.739 1.00 32.24 C ATOM 1014 C TYR A 61 11.464 2.790 -0.698 1.00 55.50 C ATOM 1015 O TYR A 61 12.416 2.484 0.006 1.00 14.15 O ATOM 1016 CB TYR A 61 10.451 4.941 -1.614 1.00 41.53 C ATOM 1017 CG TYR A 61 10.244 5.559 -0.245 1.00 73.15 C ATOM 1018 CD1 TYR A 61 11.296 5.757 0.637 1.00 75.21 C ATOM 1019 CD2 TYR A 61 8.971 5.959 0.147 1.00 65.33 C ATOM 1020 CE1 TYR A 61 11.081 6.333 1.879 1.00 51.34 C ATOM 1021 CE2 TYR A 61 8.746 6.529 1.377 1.00 4.51 C ATOM 1022 CZ TYR A 61 9.803 6.715 2.244 1.00 14.33 C ATOM 1023 OH TYR A 61 9.585 7.290 3.478 1.00 44.14 O ATOM 0 H TYR A 61 10.589 2.932 -3.280 1.00 43.21 H new ATOM 0 HA TYR A 61 12.524 4.387 -1.578 1.00 32.24 H new ATOM 0 HB2 TYR A 61 10.662 5.744 -2.321 1.00 41.53 H new ATOM 0 HB3 TYR A 61 9.513 4.481 -1.924 1.00 41.53 H new ATOM 0 HD1 TYR A 61 12.294 5.459 0.353 1.00 75.21 H new ATOM 0 HD2 TYR A 61 8.141 5.819 -0.530 1.00 65.33 H new ATOM 0 HE1 TYR A 61 11.907 6.483 2.558 1.00 51.34 H new ATOM 0 HE2 TYR A 61 7.749 6.829 1.663 1.00 4.51 H new ATOM 0 HH TYR A 61 8.633 7.501 3.577 1.00 44.14 H new ATOM 1033 N LEU A 62 10.348 2.157 -0.671 1.00 65.20 N ATOM 1034 CA LEU A 62 10.065 1.136 0.301 1.00 71.25 C ATOM 1035 C LEU A 62 10.897 -0.105 0.128 1.00 3.20 C ATOM 1036 O LEU A 62 11.186 -0.803 1.103 1.00 0.50 O ATOM 1037 CB LEU A 62 8.585 0.766 0.313 1.00 63.14 C ATOM 1038 CG LEU A 62 7.588 1.795 0.861 1.00 10.51 C ATOM 1039 CD1 LEU A 62 7.967 2.244 2.262 1.00 15.21 C ATOM 1040 CD2 LEU A 62 7.434 2.970 -0.074 1.00 31.21 C ATOM 0 H LEU A 62 9.587 2.328 -1.328 1.00 65.20 H new ATOM 0 HA LEU A 62 10.335 1.575 1.262 1.00 71.25 H new ATOM 0 HB2 LEU A 62 8.292 0.530 -0.710 1.00 63.14 H new ATOM 0 HB3 LEU A 62 8.475 -0.149 0.896 1.00 63.14 H new ATOM 0 HG LEU A 62 6.617 1.304 0.927 1.00 10.51 H new ATOM 0 HD11 LEU A 62 7.240 2.973 2.620 1.00 15.21 H new ATOM 0 HD12 LEU A 62 7.976 1.383 2.930 1.00 15.21 H new ATOM 0 HD13 LEU A 62 8.957 2.699 2.243 1.00 15.21 H new ATOM 0 HD21 LEU A 62 6.720 3.678 0.346 1.00 31.21 H new ATOM 0 HD22 LEU A 62 8.399 3.461 -0.204 1.00 31.21 H new ATOM 0 HD23 LEU A 62 7.072 2.621 -1.041 1.00 31.21 H new ATOM 1052 N GLU A 63 11.327 -0.388 -1.069 1.00 21.13 N ATOM 1053 CA GLU A 63 12.022 -1.627 -1.244 1.00 0.55 C ATOM 1054 C GLU A 63 13.476 -1.432 -1.455 1.00 52.13 C ATOM 1055 O GLU A 63 14.262 -2.273 -1.092 1.00 41.23 O ATOM 1056 CB GLU A 63 11.410 -2.511 -2.315 1.00 23.42 C ATOM 1057 CG GLU A 63 9.988 -2.943 -2.014 1.00 62.14 C ATOM 1058 CD GLU A 63 9.487 -3.951 -2.997 1.00 12.03 C ATOM 1059 OE1 GLU A 63 9.040 -3.565 -4.089 1.00 64.01 O ATOM 1060 OE2 GLU A 63 9.544 -5.153 -2.700 1.00 62.01 O ATOM 0 H GLU A 63 11.216 0.192 -1.901 1.00 21.13 H new ATOM 0 HA GLU A 63 11.902 -2.164 -0.303 1.00 0.55 H new ATOM 0 HB2 GLU A 63 11.424 -1.977 -3.265 1.00 23.42 H new ATOM 0 HB3 GLU A 63 12.031 -3.398 -2.439 1.00 23.42 H new ATOM 0 HG2 GLU A 63 9.942 -3.363 -1.009 1.00 62.14 H new ATOM 0 HG3 GLU A 63 9.335 -2.071 -2.025 1.00 62.14 H new ATOM 1067 N LYS A 64 13.853 -0.316 -1.987 1.00 12.33 N ATOM 1068 CA LYS A 64 15.244 -0.103 -2.253 1.00 13.51 C ATOM 1069 C LYS A 64 15.916 0.658 -1.151 1.00 12.14 C ATOM 1070 O LYS A 64 17.113 0.519 -0.943 1.00 61.34 O ATOM 1071 CB LYS A 64 15.506 0.477 -3.644 1.00 61.52 C ATOM 1072 CG LYS A 64 15.053 -0.451 -4.777 1.00 52.03 C ATOM 1073 CD LYS A 64 15.726 -1.830 -4.679 1.00 74.52 C ATOM 1074 CE LYS A 64 15.258 -2.767 -5.782 1.00 42.13 C ATOM 1075 NZ LYS A 64 15.865 -4.112 -5.669 1.00 34.30 N ATOM 0 H LYS A 64 13.233 0.452 -2.244 1.00 12.33 H new ATOM 0 HA LYS A 64 15.713 -1.087 -2.269 1.00 13.51 H new ATOM 0 HB2 LYS A 64 14.989 1.432 -3.736 1.00 61.52 H new ATOM 0 HB3 LYS A 64 16.572 0.679 -3.752 1.00 61.52 H new ATOM 0 HG2 LYS A 64 13.970 -0.570 -4.740 1.00 52.03 H new ATOM 0 HG3 LYS A 64 15.291 0.004 -5.739 1.00 52.03 H new ATOM 0 HD2 LYS A 64 16.808 -1.711 -4.738 1.00 74.52 H new ATOM 0 HD3 LYS A 64 15.506 -2.273 -3.708 1.00 74.52 H new ATOM 0 HE2 LYS A 64 14.172 -2.856 -5.744 1.00 42.13 H new ATOM 0 HE3 LYS A 64 15.509 -2.337 -6.752 1.00 42.13 H new ATOM 0 HZ1 LYS A 64 15.517 -4.716 -6.441 1.00 34.30 H new ATOM 0 HZ2 LYS A 64 16.900 -4.032 -5.731 1.00 34.30 H new ATOM 0 HZ3 LYS A 64 15.605 -4.535 -4.755 1.00 34.30 H new ATOM 1089 N ALA A 65 15.157 1.440 -0.419 1.00 52.24 N ATOM 1090 CA ALA A 65 15.752 2.179 0.673 1.00 13.15 C ATOM 1091 C ALA A 65 15.660 1.381 1.960 1.00 15.41 C ATOM 1092 O ALA A 65 16.607 1.344 2.751 1.00 14.12 O ATOM 1093 CB ALA A 65 15.125 3.555 0.833 1.00 65.42 C ATOM 0 H ALA A 65 14.155 1.580 -0.552 1.00 52.24 H new ATOM 0 HA ALA A 65 16.804 2.336 0.437 1.00 13.15 H new ATOM 0 HB1 ALA A 65 15.600 4.077 1.664 1.00 65.42 H new ATOM 0 HB2 ALA A 65 15.266 4.128 -0.084 1.00 65.42 H new ATOM 0 HB3 ALA A 65 14.059 3.448 1.034 1.00 65.42 H new ATOM 1099 N LEU A 66 14.530 0.724 2.161 1.00 15.13 N ATOM 1100 CA LEU A 66 14.316 -0.038 3.394 1.00 3.22 C ATOM 1101 C LEU A 66 14.762 -1.494 3.296 1.00 41.22 C ATOM 1102 O LEU A 66 15.402 -2.011 4.210 1.00 1.32 O ATOM 1103 CB LEU A 66 12.857 0.052 3.910 1.00 52.42 C ATOM 1104 CG LEU A 66 12.363 1.411 4.479 1.00 22.30 C ATOM 1105 CD1 LEU A 66 13.225 1.866 5.647 1.00 64.03 C ATOM 1106 CD2 LEU A 66 12.275 2.495 3.412 1.00 33.41 C ATOM 0 H LEU A 66 13.753 0.698 1.501 1.00 15.13 H new ATOM 0 HA LEU A 66 14.961 0.444 4.129 1.00 3.22 H new ATOM 0 HB2 LEU A 66 12.196 -0.226 3.089 1.00 52.42 H new ATOM 0 HB3 LEU A 66 12.732 -0.700 4.689 1.00 52.42 H new ATOM 0 HG LEU A 66 11.350 1.244 4.845 1.00 22.30 H new ATOM 0 HD11 LEU A 66 12.854 2.819 6.023 1.00 64.03 H new ATOM 0 HD12 LEU A 66 13.183 1.121 6.442 1.00 64.03 H new ATOM 0 HD13 LEU A 66 14.256 1.984 5.314 1.00 64.03 H new ATOM 0 HD21 LEU A 66 11.925 3.423 3.864 1.00 33.41 H new ATOM 0 HD22 LEU A 66 13.260 2.654 2.973 1.00 33.41 H new ATOM 0 HD23 LEU A 66 11.577 2.184 2.634 1.00 33.41 H new ATOM 1118 N ASN A 67 14.446 -2.146 2.204 1.00 10.20 N ATOM 1119 CA ASN A 67 14.790 -3.566 2.062 1.00 42.45 C ATOM 1120 C ASN A 67 16.164 -3.759 1.466 1.00 45.51 C ATOM 1121 O ASN A 67 17.000 -4.460 2.044 1.00 61.42 O ATOM 1122 CB ASN A 67 13.731 -4.348 1.254 1.00 71.43 C ATOM 1123 CG ASN A 67 12.420 -4.560 2.002 1.00 50.14 C ATOM 1124 OD1 ASN A 67 11.481 -3.651 1.861 1.00 74.41 O flip ATOM 1125 ND2 ASN A 67 12.254 -5.557 2.707 1.00 51.44 N flip ATOM 0 H ASN A 67 13.960 -1.738 1.406 1.00 10.20 H new ATOM 0 HA ASN A 67 14.802 -3.976 3.072 1.00 42.45 H new ATOM 0 HB2 ASN A 67 13.527 -3.813 0.327 1.00 71.43 H new ATOM 0 HB3 ASN A 67 14.142 -5.319 0.978 1.00 71.43 H new ATOM 0 HD21 ASN A 67 13.000 -6.247 2.799 1.00 51.44 H new ATOM 0 HD22 ASN A 67 11.371 -5.692 3.199 1.00 51.44 H new ATOM 1132 N LYS A 68 16.379 -3.115 0.324 1.00 31.12 N ATOM 1133 CA LYS A 68 17.615 -3.168 -0.470 1.00 25.11 C ATOM 1134 C LYS A 68 18.150 -4.595 -0.681 1.00 14.14 C ATOM 1135 O LYS A 68 19.049 -5.039 0.051 1.00 37.76 O ATOM 1136 CB LYS A 68 18.694 -2.146 0.003 1.00 51.12 C ATOM 1137 CG LYS A 68 19.145 -2.257 1.447 1.00 74.22 C ATOM 1138 CD LYS A 68 20.167 -1.187 1.777 1.00 25.24 C ATOM 1139 CE LYS A 68 21.456 -1.342 0.980 1.00 25.01 C ATOM 1140 NZ LYS A 68 22.127 -2.625 1.251 1.00 42.11 N ATOM 1141 OXT LYS A 68 17.627 -5.287 -1.587 1.00 37.76 O ATOM 0 H LYS A 68 15.670 -2.514 -0.097 1.00 31.12 H new ATOM 0 HA LYS A 68 17.334 -2.834 -1.469 1.00 25.11 H new ATOM 0 HB2 LYS A 68 19.570 -2.254 -0.637 1.00 51.12 H new ATOM 0 HB3 LYS A 68 18.305 -1.141 -0.156 1.00 51.12 H new ATOM 0 HG2 LYS A 68 18.285 -2.161 2.109 1.00 74.22 H new ATOM 0 HG3 LYS A 68 19.575 -3.243 1.623 1.00 74.22 H new ATOM 0 HD2 LYS A 68 19.737 -0.205 1.578 1.00 25.24 H new ATOM 0 HD3 LYS A 68 20.396 -1.225 2.842 1.00 25.24 H new ATOM 0 HE2 LYS A 68 21.234 -1.268 -0.085 1.00 25.01 H new ATOM 0 HE3 LYS A 68 22.132 -0.522 1.223 1.00 25.01 H new ATOM 0 HZ1 LYS A 68 23.082 -2.611 0.838 1.00 42.11 H new ATOM 0 HZ2 LYS A 68 22.196 -2.771 2.278 1.00 42.11 H new ATOM 0 HZ3 LYS A 68 21.578 -3.400 0.828 1.00 42.11 H new