USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 488 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 6 GLN : amide:sc= 0.865 K(o=1.6,f=0.18) USER MOD Set 1.2: A 72 SER OG : rot 168:sc= 0.702 USER MOD Set 2.1: A 41 SER OG : rot 82:sc= 0.253 USER MOD Set 2.2: A 52 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 7 LYS NZ :NH3+ -168:sc= 1.18 (180deg=-0.283) USER MOD Set 3.2: A 46 ASN : amide:sc= 1.1 K(o=2.3,f=-7.5!) USER MOD Single : A 5 GLN : amide:sc= 0.965 K(o=0.97,f=-4.8!) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 12 SER OG : rot 122:sc= 1.29 USER MOD Single : A 13 ASN : amide:sc= 1.17 K(o=1.2,f=-0.094) USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= 1.2 (180deg=1.17) USER MOD Single : A 17 LYS NZ :NH3+ 159:sc= 0.519 (180deg=-0.12) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 166:sc= -0.028 (180deg=-0.249) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 59 GLN : amide:sc= 0.838 K(o=0.84,f=-6.5!) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -0.0388 X(o=-0.039,f=-0.039) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 180:sc= 0.0261 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 3.619 -12.703 -4.357 1.00 0.00 N ATOM 64 CA GLN A 5 4.762 -11.864 -4.665 1.00 0.00 C ATOM 65 C GLN A 5 4.973 -10.861 -3.544 1.00 0.00 C ATOM 66 O GLN A 5 4.141 -9.988 -3.307 1.00 0.00 O ATOM 67 CB GLN A 5 4.533 -11.133 -5.994 1.00 0.00 C ATOM 68 CG GLN A 5 4.265 -12.071 -7.158 1.00 0.00 C ATOM 69 CD GLN A 5 3.862 -11.340 -8.424 1.00 0.00 C ATOM 70 OE1 GLN A 5 3.255 -10.272 -8.380 1.00 0.00 O ATOM 71 NE2 GLN A 5 4.188 -11.918 -9.567 1.00 0.00 N ATOM 0 HA GLN A 5 5.652 -12.487 -4.759 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.690 -10.451 -5.885 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.408 -10.524 -6.221 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.159 -12.662 -7.355 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.476 -12.770 -6.881 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.692 -12.805 -9.565 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.936 -11.477 -10.452 1.00 0.00 H new ATOM 80 N GLN A 6 6.077 -11.017 -2.832 1.00 0.00 N ATOM 81 CA GLN A 6 6.387 -10.141 -1.717 1.00 0.00 C ATOM 82 C GLN A 6 7.658 -9.353 -1.978 1.00 0.00 C ATOM 83 O GLN A 6 8.637 -9.882 -2.516 1.00 0.00 O ATOM 84 CB GLN A 6 6.521 -10.944 -0.423 1.00 0.00 C ATOM 85 CG GLN A 6 5.198 -11.484 0.097 1.00 0.00 C ATOM 86 CD GLN A 6 5.353 -12.281 1.376 1.00 0.00 C ATOM 87 OE1 GLN A 6 6.374 -12.932 1.593 1.00 0.00 O ATOM 88 NE2 GLN A 6 4.350 -12.224 2.236 1.00 0.00 N ATOM 0 H GLN A 6 6.773 -11.742 -3.007 1.00 0.00 H new ATOM 0 HA GLN A 6 5.564 -9.435 -1.609 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.203 -11.777 -0.591 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.972 -10.312 0.342 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.515 -10.653 0.272 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.743 -12.115 -0.666 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.521 -11.672 2.017 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.406 -12.732 3.119 1.00 0.00 H new ATOM 97 N LYS A 7 7.623 -8.085 -1.614 1.00 0.00 N ATOM 98 CA LYS A 7 8.774 -7.208 -1.731 1.00 0.00 C ATOM 99 C LYS A 7 8.620 -6.060 -0.746 1.00 0.00 C ATOM 100 O LYS A 7 7.510 -5.785 -0.292 1.00 0.00 O ATOM 101 CB LYS A 7 8.888 -6.657 -3.155 1.00 0.00 C ATOM 102 CG LYS A 7 10.237 -6.026 -3.455 1.00 0.00 C ATOM 103 CD LYS A 7 10.212 -5.232 -4.748 1.00 0.00 C ATOM 104 CE LYS A 7 11.594 -4.704 -5.094 1.00 0.00 C ATOM 105 NZ LYS A 7 12.210 -3.968 -3.955 1.00 0.00 N ATOM 0 H LYS A 7 6.794 -7.633 -1.228 1.00 0.00 H new ATOM 0 HA LYS A 7 9.680 -7.772 -1.508 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.708 -7.465 -3.864 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.106 -5.915 -3.312 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.523 -5.371 -2.632 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.996 -6.805 -3.521 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.847 -5.863 -5.559 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.515 -4.400 -4.654 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.239 -5.535 -5.380 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.524 -4.043 -5.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.051 -3.454 -4.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.522 -3.291 -3.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.487 -4.644 -3.215 1.00 0.00 H new ATOM 119 N GLN A 8 9.714 -5.401 -0.403 1.00 0.00 N ATOM 120 CA GLN A 8 9.647 -4.265 0.497 1.00 0.00 C ATOM 121 C GLN A 8 9.426 -2.983 -0.295 1.00 0.00 C ATOM 122 O GLN A 8 10.104 -2.728 -1.297 1.00 0.00 O ATOM 123 CB GLN A 8 10.912 -4.173 1.351 1.00 0.00 C ATOM 124 CG GLN A 8 11.194 -5.449 2.127 1.00 0.00 C ATOM 125 CD GLN A 8 12.261 -5.284 3.189 1.00 0.00 C ATOM 126 OE1 GLN A 8 13.167 -4.459 3.070 1.00 0.00 O ATOM 127 NE2 GLN A 8 12.159 -6.081 4.240 1.00 0.00 N ATOM 0 H GLN A 8 10.652 -5.631 -0.732 1.00 0.00 H new ATOM 0 HA GLN A 8 8.802 -4.403 1.172 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.763 -3.949 0.708 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.813 -3.343 2.050 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.272 -5.790 2.599 1.00 0.00 H new ATOM 0 HG3 GLN A 8 11.503 -6.228 1.430 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.392 -6.751 4.299 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.847 -6.025 4.991 1.00 0.00 H new ATOM 136 N VAL A 9 8.455 -2.198 0.147 1.00 0.00 N ATOM 137 CA VAL A 9 8.070 -0.974 -0.538 1.00 0.00 C ATOM 138 C VAL A 9 7.896 0.167 0.455 1.00 0.00 C ATOM 139 O VAL A 9 7.975 -0.033 1.670 1.00 0.00 O ATOM 140 CB VAL A 9 6.749 -1.149 -1.325 1.00 0.00 C ATOM 141 CG1 VAL A 9 6.939 -2.087 -2.508 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.645 -1.659 -0.412 1.00 0.00 C ATOM 0 H VAL A 9 7.913 -2.391 0.989 1.00 0.00 H new ATOM 0 HA VAL A 9 8.872 -0.740 -1.239 1.00 0.00 H new ATOM 0 HB VAL A 9 6.455 -0.173 -1.711 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.996 -2.193 -3.044 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.694 -1.678 -3.179 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.264 -3.064 -2.149 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.725 -1.775 -0.984 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.936 -2.622 0.008 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.482 -0.946 0.396 1.00 0.00 H new ATOM 152 N VAL A 10 7.661 1.359 -0.069 1.00 0.00 N ATOM 153 CA VAL A 10 7.436 2.527 0.762 1.00 0.00 C ATOM 154 C VAL A 10 6.032 3.068 0.547 1.00 0.00 C ATOM 155 O VAL A 10 5.623 3.309 -0.588 1.00 0.00 O ATOM 156 CB VAL A 10 8.448 3.651 0.453 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.194 4.864 1.336 1.00 0.00 C ATOM 158 CG2 VAL A 10 9.874 3.156 0.624 1.00 0.00 C ATOM 0 H VAL A 10 7.621 1.542 -1.072 1.00 0.00 H new ATOM 0 HA VAL A 10 7.564 2.211 1.797 1.00 0.00 H new ATOM 0 HB VAL A 10 8.313 3.950 -0.586 1.00 0.00 H new ATOM 0 HG11 VAL A 10 8.919 5.643 1.101 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.186 5.240 1.157 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.294 4.579 2.383 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.569 3.965 0.401 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.023 2.823 1.651 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.055 2.324 -0.057 1.00 0.00 H new ATOM 168 N VAL A 11 5.290 3.231 1.631 1.00 0.00 N ATOM 169 CA VAL A 11 4.019 3.929 1.574 1.00 0.00 C ATOM 170 C VAL A 11 4.294 5.424 1.498 1.00 0.00 C ATOM 171 O VAL A 11 4.418 6.097 2.520 1.00 0.00 O ATOM 172 CB VAL A 11 3.136 3.616 2.799 1.00 0.00 C ATOM 173 CG1 VAL A 11 1.752 4.228 2.637 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.043 2.113 3.015 1.00 0.00 C ATOM 0 H VAL A 11 5.546 2.890 2.557 1.00 0.00 H new ATOM 0 HA VAL A 11 3.474 3.593 0.692 1.00 0.00 H new ATOM 0 HB VAL A 11 3.598 4.061 3.680 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.146 3.995 3.513 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.842 5.310 2.536 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.275 3.819 1.746 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.417 1.908 3.883 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.605 1.645 2.133 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.041 1.707 3.184 1.00 0.00 H new ATOM 184 N SER A 12 4.438 5.920 0.280 1.00 0.00 N ATOM 185 CA SER A 12 4.908 7.274 0.046 1.00 0.00 C ATOM 186 C SER A 12 3.793 8.306 0.178 1.00 0.00 C ATOM 187 O SER A 12 3.920 9.268 0.937 1.00 0.00 O ATOM 188 CB SER A 12 5.553 7.343 -1.336 1.00 0.00 C ATOM 189 OG SER A 12 4.862 6.505 -2.251 1.00 0.00 O ATOM 0 H SER A 12 4.233 5.397 -0.571 1.00 0.00 H new ATOM 0 HA SER A 12 5.644 7.519 0.812 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.543 8.371 -1.697 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.597 7.038 -1.272 1.00 0.00 H new ATOM 0 HG SER A 12 4.537 7.041 -3.004 1.00 0.00 H new ATOM 195 N ASN A 13 2.704 8.107 -0.548 1.00 0.00 N ATOM 196 CA ASN A 13 1.623 9.082 -0.554 1.00 0.00 C ATOM 197 C ASN A 13 0.272 8.422 -0.332 1.00 0.00 C ATOM 198 O ASN A 13 0.024 7.308 -0.801 1.00 0.00 O ATOM 199 CB ASN A 13 1.584 9.856 -1.879 1.00 0.00 C ATOM 200 CG ASN A 13 2.818 10.704 -2.127 1.00 0.00 C ATOM 201 OD1 ASN A 13 2.909 11.843 -1.664 1.00 0.00 O ATOM 202 ND2 ASN A 13 3.763 10.175 -2.891 1.00 0.00 N ATOM 0 H ASN A 13 2.545 7.288 -1.135 1.00 0.00 H new ATOM 0 HA ASN A 13 1.821 9.772 0.266 1.00 0.00 H new ATOM 0 HB2 ASN A 13 1.470 9.148 -2.700 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.704 10.499 -1.888 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.600 10.714 -3.113 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.653 9.229 -3.256 1.00 0.00 H new ATOM 209 N LYS A 14 -0.592 9.113 0.394 1.00 0.00 N ATOM 210 CA LYS A 14 -1.982 8.714 0.523 1.00 0.00 C ATOM 211 C LYS A 14 -2.802 9.534 -0.463 1.00 0.00 C ATOM 212 O LYS A 14 -2.801 10.763 -0.412 1.00 0.00 O ATOM 213 CB LYS A 14 -2.474 8.930 1.967 1.00 0.00 C ATOM 214 CG LYS A 14 -3.886 8.415 2.253 1.00 0.00 C ATOM 215 CD LYS A 14 -4.970 9.359 1.742 1.00 0.00 C ATOM 216 CE LYS A 14 -4.894 10.722 2.416 1.00 0.00 C ATOM 217 NZ LYS A 14 -5.851 11.692 1.821 1.00 0.00 N ATOM 0 H LYS A 14 -0.351 9.961 0.907 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.093 7.653 0.300 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.779 8.439 2.649 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.440 9.996 2.191 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.013 7.437 1.789 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.007 8.276 3.327 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.868 9.480 0.664 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.951 8.918 1.922 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.103 10.612 3.480 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.880 11.113 2.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.032 12.461 2.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.447 12.088 0.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.744 11.207 1.600 1.00 0.00 H new ATOM 231 N ARG A 15 -3.491 8.854 -1.355 1.00 0.00 N ATOM 232 CA ARG A 15 -4.251 9.519 -2.396 1.00 0.00 C ATOM 233 C ARG A 15 -5.726 9.182 -2.276 1.00 0.00 C ATOM 234 O ARG A 15 -6.090 8.141 -1.741 1.00 0.00 O ATOM 235 CB ARG A 15 -3.724 9.114 -3.775 1.00 0.00 C ATOM 236 CG ARG A 15 -2.415 9.794 -4.150 1.00 0.00 C ATOM 237 CD ARG A 15 -1.809 9.187 -5.405 1.00 0.00 C ATOM 238 NE ARG A 15 -0.770 10.038 -5.981 1.00 0.00 N ATOM 239 CZ ARG A 15 0.512 9.694 -6.092 1.00 0.00 C ATOM 240 NH1 ARG A 15 0.938 8.525 -5.641 1.00 0.00 N ATOM 241 NH2 ARG A 15 1.376 10.527 -6.650 1.00 0.00 N ATOM 0 H ARG A 15 -3.541 7.836 -1.381 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.133 10.596 -2.277 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.582 8.034 -3.798 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.476 9.353 -4.527 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.589 10.858 -4.307 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.709 9.705 -3.325 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.387 8.211 -5.167 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.594 9.024 -6.144 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.046 10.959 -6.322 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.282 7.878 -5.203 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.922 8.271 -5.731 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.060 11.433 -6.995 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.358 10.263 -6.735 1.00 0.00 H new ATOM 255 N GLU A 16 -6.566 10.082 -2.748 1.00 0.00 N ATOM 256 CA GLU A 16 -7.999 9.848 -2.791 1.00 0.00 C ATOM 257 C GLU A 16 -8.558 10.356 -4.108 1.00 0.00 C ATOM 258 O GLU A 16 -8.841 11.547 -4.258 1.00 0.00 O ATOM 259 CB GLU A 16 -8.709 10.541 -1.623 1.00 0.00 C ATOM 260 CG GLU A 16 -8.480 9.879 -0.275 1.00 0.00 C ATOM 261 CD GLU A 16 -9.136 10.640 0.856 1.00 0.00 C ATOM 262 OE1 GLU A 16 -10.380 10.680 0.912 1.00 0.00 O ATOM 263 OE2 GLU A 16 -8.405 11.234 1.675 1.00 0.00 O ATOM 0 H GLU A 16 -6.279 10.991 -3.111 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.174 8.776 -2.705 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.371 11.576 -1.569 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.780 10.566 -1.826 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.871 8.862 -0.301 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.409 9.804 -0.087 1.00 0.00 H new ATOM 270 N LYS A 17 -8.670 9.461 -5.074 1.00 0.00 N ATOM 271 CA LYS A 17 -9.197 9.823 -6.378 1.00 0.00 C ATOM 272 C LYS A 17 -10.665 9.435 -6.481 1.00 0.00 C ATOM 273 O LYS A 17 -11.009 8.255 -6.391 1.00 0.00 O ATOM 274 CB LYS A 17 -8.398 9.138 -7.490 1.00 0.00 C ATOM 275 CG LYS A 17 -6.897 9.366 -7.393 1.00 0.00 C ATOM 276 CD LYS A 17 -6.160 8.758 -8.576 1.00 0.00 C ATOM 277 CE LYS A 17 -6.495 7.285 -8.759 1.00 0.00 C ATOM 278 NZ LYS A 17 -6.114 6.462 -7.582 1.00 0.00 N ATOM 0 H LYS A 17 -8.404 8.481 -4.981 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.106 10.903 -6.496 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.597 8.067 -7.461 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.750 9.501 -8.455 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.693 10.436 -7.348 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.521 8.931 -6.467 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.418 9.304 -9.483 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.086 8.870 -8.431 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.565 7.179 -8.941 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.982 6.907 -9.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.658 5.576 -7.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.098 6.245 -7.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.319 6.989 -6.709 1.00 0.00 H new ATOM 580 N ARG A 37 -12.728 6.447 -1.023 1.00 0.00 N ATOM 581 CA ARG A 37 -11.659 5.485 -1.214 1.00 0.00 C ATOM 582 C ARG A 37 -10.325 6.079 -0.783 1.00 0.00 C ATOM 583 O ARG A 37 -9.779 6.947 -1.462 1.00 0.00 O ATOM 584 CB ARG A 37 -11.591 5.050 -2.681 1.00 0.00 C ATOM 585 CG ARG A 37 -12.883 4.434 -3.200 1.00 0.00 C ATOM 586 CD ARG A 37 -12.774 4.065 -4.671 1.00 0.00 C ATOM 587 NE ARG A 37 -14.021 3.500 -5.197 1.00 0.00 N ATOM 588 CZ ARG A 37 -14.135 2.940 -6.406 1.00 0.00 C ATOM 589 NH1 ARG A 37 -13.081 2.862 -7.209 1.00 0.00 N ATOM 590 NH2 ARG A 37 -15.301 2.455 -6.819 1.00 0.00 N ATOM 0 HA ARG A 37 -11.868 4.611 -0.597 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.339 5.915 -3.295 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.782 4.329 -2.799 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.123 3.544 -2.618 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.704 5.137 -3.060 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.508 4.951 -5.247 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.967 3.345 -4.804 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.851 3.536 -4.605 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.180 3.230 -6.905 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.172 2.434 -8.130 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.119 2.508 -6.212 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.378 2.030 -7.743 1.00 0.00 H new ATOM 604 N TYR A 38 -9.823 5.624 0.354 1.00 0.00 N ATOM 605 CA TYR A 38 -8.519 6.049 0.839 1.00 0.00 C ATOM 606 C TYR A 38 -7.448 5.165 0.233 1.00 0.00 C ATOM 607 O TYR A 38 -7.297 4.013 0.615 1.00 0.00 O ATOM 608 CB TYR A 38 -8.454 5.982 2.366 1.00 0.00 C ATOM 609 CG TYR A 38 -9.275 7.043 3.060 1.00 0.00 C ATOM 610 CD1 TYR A 38 -10.630 6.857 3.304 1.00 0.00 C ATOM 611 CD2 TYR A 38 -8.692 8.233 3.470 1.00 0.00 C ATOM 612 CE1 TYR A 38 -11.379 7.828 3.940 1.00 0.00 C ATOM 613 CE2 TYR A 38 -9.432 9.208 4.108 1.00 0.00 C ATOM 614 CZ TYR A 38 -10.774 9.001 4.339 1.00 0.00 C ATOM 615 OH TYR A 38 -11.513 9.971 4.977 1.00 0.00 O ATOM 0 H TYR A 38 -10.301 4.958 0.961 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.353 7.084 0.541 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.797 5.000 2.692 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.415 6.077 2.680 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -11.105 5.939 2.992 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -7.641 8.400 3.287 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -12.431 7.669 4.123 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -8.962 10.127 4.424 1.00 0.00 H new ATOM 0 HH TYR A 38 -10.936 10.733 5.192 1.00 0.00 H new ATOM 625 N GLU A 39 -6.707 5.705 -0.708 1.00 0.00 N ATOM 626 CA GLU A 39 -5.766 4.915 -1.474 1.00 0.00 C ATOM 627 C GLU A 39 -4.344 5.166 -0.993 1.00 0.00 C ATOM 628 O GLU A 39 -3.989 6.281 -0.610 1.00 0.00 O ATOM 629 CB GLU A 39 -5.888 5.265 -2.959 1.00 0.00 C ATOM 630 CG GLU A 39 -7.325 5.283 -3.463 1.00 0.00 C ATOM 631 CD GLU A 39 -7.431 5.726 -4.907 1.00 0.00 C ATOM 632 OE1 GLU A 39 -7.183 6.918 -5.194 1.00 0.00 O ATOM 633 OE2 GLU A 39 -7.764 4.887 -5.767 1.00 0.00 O ATOM 0 H GLU A 39 -6.737 6.692 -0.963 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.996 3.859 -1.333 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.439 6.243 -3.132 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.316 4.544 -3.542 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.754 4.286 -3.360 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.917 5.951 -2.838 1.00 0.00 H new ATOM 640 N ALA A 40 -3.536 4.127 -1.017 1.00 0.00 N ATOM 641 CA ALA A 40 -2.155 4.225 -0.594 1.00 0.00 C ATOM 642 C ALA A 40 -1.236 3.890 -1.751 1.00 0.00 C ATOM 643 O ALA A 40 -1.411 2.875 -2.425 1.00 0.00 O ATOM 644 CB ALA A 40 -1.892 3.303 0.585 1.00 0.00 C ATOM 0 H ALA A 40 -3.815 3.197 -1.328 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.956 5.248 -0.274 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.849 3.390 0.889 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.537 3.584 1.417 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.101 2.273 0.295 1.00 0.00 H new ATOM 650 N SER A 41 -0.281 4.763 -1.997 1.00 0.00 N ATOM 651 CA SER A 41 0.661 4.568 -3.075 1.00 0.00 C ATOM 652 C SER A 41 1.921 3.891 -2.556 1.00 0.00 C ATOM 653 O SER A 41 2.565 4.384 -1.626 1.00 0.00 O ATOM 654 CB SER A 41 0.995 5.913 -3.712 1.00 0.00 C ATOM 655 OG SER A 41 -0.195 6.595 -4.078 1.00 0.00 O ATOM 0 H SER A 41 -0.138 5.619 -1.460 1.00 0.00 H new ATOM 0 HA SER A 41 0.215 3.922 -3.831 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.570 6.521 -3.014 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.620 5.761 -4.592 1.00 0.00 H new ATOM 0 HG SER A 41 -0.570 7.043 -3.292 1.00 0.00 H new ATOM 661 N PHE A 42 2.249 2.752 -3.140 1.00 0.00 N ATOM 662 CA PHE A 42 3.430 2.009 -2.747 1.00 0.00 C ATOM 663 C PHE A 42 4.542 2.222 -3.760 1.00 0.00 C ATOM 664 O PHE A 42 4.395 1.891 -4.940 1.00 0.00 O ATOM 665 CB PHE A 42 3.105 0.521 -2.615 1.00 0.00 C ATOM 666 CG PHE A 42 2.042 0.228 -1.592 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.372 0.084 -0.254 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.715 0.100 -1.969 1.00 0.00 C ATOM 669 CE1 PHE A 42 1.397 -0.186 0.687 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.264 -0.169 -1.031 1.00 0.00 C ATOM 671 CZ PHE A 42 0.078 -0.311 0.299 1.00 0.00 C ATOM 0 H PHE A 42 1.710 2.321 -3.891 1.00 0.00 H new ATOM 0 HA PHE A 42 3.767 2.374 -1.777 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.781 0.141 -3.584 1.00 0.00 H new ATOM 0 HB3 PHE A 42 4.013 -0.019 -2.348 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.402 0.184 0.056 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.442 0.212 -3.008 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.667 -0.299 1.727 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.295 -0.268 -1.338 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.685 -0.519 1.035 1.00 0.00 H new ATOM 681 N LYS A 43 5.641 2.790 -3.294 1.00 0.00 N ATOM 682 CA LYS A 43 6.768 3.108 -4.152 1.00 0.00 C ATOM 683 C LYS A 43 7.808 1.990 -4.116 1.00 0.00 C ATOM 684 O LYS A 43 8.226 1.555 -3.039 1.00 0.00 O ATOM 685 CB LYS A 43 7.413 4.422 -3.709 1.00 0.00 C ATOM 686 CG LYS A 43 8.589 4.842 -4.572 1.00 0.00 C ATOM 687 CD LYS A 43 9.339 6.013 -3.966 1.00 0.00 C ATOM 688 CE LYS A 43 10.533 6.398 -4.820 1.00 0.00 C ATOM 689 NZ LYS A 43 11.370 7.440 -4.170 1.00 0.00 N ATOM 0 H LYS A 43 5.777 3.042 -2.315 1.00 0.00 H new ATOM 0 HA LYS A 43 6.400 3.212 -5.173 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.661 5.210 -3.726 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.748 4.323 -2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.269 3.999 -4.696 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.233 5.113 -5.566 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.668 6.867 -3.867 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.675 5.754 -2.962 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.140 5.514 -5.014 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.185 6.763 -5.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 12.174 7.674 -4.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 10.798 8.294 -4.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 11.724 7.083 -3.260 1.00 0.00 H new ATOM 703 N PRO A 44 8.226 1.505 -5.296 1.00 0.00 N ATOM 704 CA PRO A 44 9.274 0.489 -5.417 1.00 0.00 C ATOM 705 C PRO A 44 10.654 1.040 -5.055 1.00 0.00 C ATOM 706 O PRO A 44 11.094 2.056 -5.598 1.00 0.00 O ATOM 707 CB PRO A 44 9.232 0.086 -6.899 1.00 0.00 C ATOM 708 CG PRO A 44 7.972 0.674 -7.440 1.00 0.00 C ATOM 709 CD PRO A 44 7.698 1.892 -6.610 1.00 0.00 C ATOM 0 HA PRO A 44 9.106 -0.346 -4.737 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.103 0.466 -7.433 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.238 -0.998 -7.011 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.083 0.935 -8.492 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.149 -0.037 -7.373 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.201 2.774 -7.006 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.634 2.124 -6.568 1.00 0.00 H new ATOM 717 N LEU A 45 11.333 0.351 -4.143 1.00 0.00 N ATOM 718 CA LEU A 45 12.646 0.777 -3.660 1.00 0.00 C ATOM 719 C LEU A 45 13.699 0.795 -4.767 1.00 0.00 C ATOM 720 O LEU A 45 14.689 1.520 -4.676 1.00 0.00 O ATOM 721 CB LEU A 45 13.117 -0.145 -2.530 1.00 0.00 C ATOM 722 CG LEU A 45 12.339 -0.026 -1.221 1.00 0.00 C ATOM 723 CD1 LEU A 45 12.827 -1.061 -0.218 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.484 1.375 -0.652 1.00 0.00 C ATOM 0 H LEU A 45 10.993 -0.512 -3.719 1.00 0.00 H new ATOM 0 HA LEU A 45 12.532 1.797 -3.293 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.057 -1.177 -2.877 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.168 0.063 -2.329 1.00 0.00 H new ATOM 0 HG LEU A 45 11.284 -0.213 -1.422 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.263 -0.963 0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.682 -2.061 -0.627 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.886 -0.901 -0.017 1.00 0.00 H new ATOM 0 HD21 LEU A 45 11.925 1.448 0.281 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.537 1.583 -0.462 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.094 2.100 -1.366 1.00 0.00 H new ATOM 736 N ASN A 46 13.486 0.008 -5.812 1.00 0.00 N ATOM 737 CA ASN A 46 14.486 -0.132 -6.866 1.00 0.00 C ATOM 738 C ASN A 46 14.058 0.605 -8.124 1.00 0.00 C ATOM 739 O ASN A 46 14.514 0.305 -9.228 1.00 0.00 O ATOM 740 CB ASN A 46 14.736 -1.611 -7.171 1.00 0.00 C ATOM 741 CG ASN A 46 15.182 -2.387 -5.945 1.00 0.00 C ATOM 742 OD1 ASN A 46 14.358 -2.928 -5.205 1.00 0.00 O ATOM 743 ND2 ASN A 46 16.484 -2.442 -5.715 1.00 0.00 N ATOM 0 H ASN A 46 12.638 -0.540 -5.954 1.00 0.00 H new ATOM 0 HA ASN A 46 15.416 0.314 -6.513 1.00 0.00 H new ATOM 0 HB2 ASN A 46 13.824 -2.057 -7.568 1.00 0.00 H new ATOM 0 HB3 ASN A 46 15.496 -1.696 -7.948 1.00 0.00 H new ATOM 0 HD21 ASN A 46 16.837 -2.945 -4.901 1.00 0.00 H new ATOM 0 HD22 ASN A 46 17.134 -1.981 -6.351 1.00 0.00 H new ATOM 750 N GLY A 47 13.200 1.588 -7.940 1.00 0.00 N ATOM 751 CA GLY A 47 12.729 2.383 -9.054 1.00 0.00 C ATOM 752 C GLY A 47 11.420 1.871 -9.616 1.00 0.00 C ATOM 753 O GLY A 47 11.208 0.660 -9.718 1.00 0.00 O ATOM 0 H GLY A 47 12.816 1.854 -7.033 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.603 3.417 -8.732 1.00 0.00 H new ATOM 0 HA3 GLY A 47 13.483 2.384 -9.841 1.00 0.00 H new ATOM 757 N GLY A 48 10.545 2.794 -9.976 1.00 0.00 N ATOM 758 CA GLY A 48 9.255 2.433 -10.519 1.00 0.00 C ATOM 759 C GLY A 48 8.203 3.462 -10.172 1.00 0.00 C ATOM 760 O GLY A 48 8.477 4.406 -9.425 1.00 0.00 O ATOM 0 H GLY A 48 10.708 3.798 -9.901 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.329 2.337 -11.602 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.955 1.459 -10.132 1.00 0.00 H new ATOM 764 N LEU A 49 7.006 3.290 -10.707 1.00 0.00 N ATOM 765 CA LEU A 49 5.910 4.199 -10.415 1.00 0.00 C ATOM 766 C LEU A 49 5.146 3.724 -9.189 1.00 0.00 C ATOM 767 O LEU A 49 5.118 2.527 -8.888 1.00 0.00 O ATOM 768 CB LEU A 49 4.967 4.309 -11.614 1.00 0.00 C ATOM 769 CG LEU A 49 5.614 4.830 -12.898 1.00 0.00 C ATOM 770 CD1 LEU A 49 4.577 4.966 -14.000 1.00 0.00 C ATOM 771 CD2 LEU A 49 6.304 6.162 -12.651 1.00 0.00 C ATOM 0 H LEU A 49 6.768 2.530 -11.345 1.00 0.00 H new ATOM 0 HA LEU A 49 6.326 5.186 -10.211 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.540 3.326 -11.813 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.140 4.968 -11.348 1.00 0.00 H new ATOM 0 HG LEU A 49 6.366 4.109 -13.217 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.055 5.338 -14.906 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.129 3.993 -14.200 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.802 5.665 -13.686 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.757 6.514 -13.578 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.572 6.892 -12.305 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.078 6.036 -11.894 1.00 0.00 H new ATOM 783 N GLU A 50 4.542 4.667 -8.481 1.00 0.00 N ATOM 784 CA GLU A 50 3.785 4.354 -7.281 1.00 0.00 C ATOM 785 C GLU A 50 2.555 3.530 -7.626 1.00 0.00 C ATOM 786 O GLU A 50 1.771 3.903 -8.499 1.00 0.00 O ATOM 787 CB GLU A 50 3.351 5.638 -6.574 1.00 0.00 C ATOM 788 CG GLU A 50 4.501 6.533 -6.155 1.00 0.00 C ATOM 789 CD GLU A 50 4.011 7.805 -5.498 1.00 0.00 C ATOM 790 OE1 GLU A 50 3.673 8.761 -6.225 1.00 0.00 O ATOM 791 OE2 GLU A 50 3.936 7.847 -4.255 1.00 0.00 O ATOM 0 H GLU A 50 4.563 5.659 -8.719 1.00 0.00 H new ATOM 0 HA GLU A 50 4.428 3.777 -6.617 1.00 0.00 H new ATOM 0 HB2 GLU A 50 2.691 6.199 -7.235 1.00 0.00 H new ATOM 0 HB3 GLU A 50 2.769 5.375 -5.691 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.149 5.993 -5.464 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.104 6.783 -7.028 1.00 0.00 H new ATOM 798 N LYS A 51 2.399 2.404 -6.952 1.00 0.00 N ATOM 799 CA LYS A 51 1.219 1.574 -7.126 1.00 0.00 C ATOM 800 C LYS A 51 0.133 2.009 -6.156 1.00 0.00 C ATOM 801 O LYS A 51 0.214 1.740 -4.958 1.00 0.00 O ATOM 802 CB LYS A 51 1.565 0.098 -6.924 1.00 0.00 C ATOM 803 CG LYS A 51 2.373 -0.490 -8.069 1.00 0.00 C ATOM 804 CD LYS A 51 2.856 -1.897 -7.757 1.00 0.00 C ATOM 805 CE LYS A 51 3.511 -2.544 -8.969 1.00 0.00 C ATOM 806 NZ LYS A 51 4.526 -1.657 -9.600 1.00 0.00 N ATOM 0 H LYS A 51 3.075 2.043 -6.279 1.00 0.00 H new ATOM 0 HA LYS A 51 0.849 1.697 -8.144 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.127 -0.013 -5.997 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.643 -0.472 -6.808 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.763 -0.507 -8.972 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.230 0.151 -8.275 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.568 -1.864 -6.932 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.015 -2.507 -7.428 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.984 -3.479 -8.668 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.745 -2.796 -9.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.108 -2.210 -10.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.046 -0.893 -10.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.134 -1.247 -8.863 1.00 0.00 H new ATOM 820 N THR A 52 -0.860 2.711 -6.677 1.00 0.00 N ATOM 821 CA THR A 52 -1.936 3.228 -5.856 1.00 0.00 C ATOM 822 C THR A 52 -3.013 2.169 -5.642 1.00 0.00 C ATOM 823 O THR A 52 -3.862 1.942 -6.507 1.00 0.00 O ATOM 824 CB THR A 52 -2.569 4.478 -6.497 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.543 5.371 -6.951 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.464 5.205 -5.506 1.00 0.00 C ATOM 0 H THR A 52 -0.941 2.935 -7.669 1.00 0.00 H new ATOM 0 HA THR A 52 -1.508 3.502 -4.892 1.00 0.00 H new ATOM 0 HB THR A 52 -3.174 4.152 -7.343 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.954 6.162 -7.358 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.898 6.083 -5.984 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.262 4.538 -5.179 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.875 5.516 -4.643 1.00 0.00 H new ATOM 834 N PHE A 53 -2.956 1.502 -4.500 1.00 0.00 N ATOM 835 CA PHE A 53 -3.968 0.526 -4.143 1.00 0.00 C ATOM 836 C PHE A 53 -4.993 1.167 -3.222 1.00 0.00 C ATOM 837 O PHE A 53 -4.641 1.951 -2.341 1.00 0.00 O ATOM 838 CB PHE A 53 -3.341 -0.702 -3.480 1.00 0.00 C ATOM 839 CG PHE A 53 -2.513 -1.531 -4.423 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.107 -2.190 -5.487 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.143 -1.646 -4.250 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.352 -2.953 -6.357 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.382 -2.407 -5.117 1.00 0.00 C ATOM 844 CZ PHE A 53 -0.988 -3.059 -6.173 1.00 0.00 C ATOM 0 H PHE A 53 -2.218 1.620 -3.806 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.465 0.191 -5.053 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.716 -0.377 -2.648 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.132 -1.323 -3.060 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.173 -2.106 -5.638 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.664 -1.135 -3.428 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.828 -3.466 -7.180 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.684 -2.492 -4.969 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.395 -3.651 -6.854 1.00 0.00 H new ATOM 854 N ARG A 54 -6.254 0.840 -3.435 1.00 0.00 N ATOM 855 CA ARG A 54 -7.336 1.481 -2.706 1.00 0.00 C ATOM 856 C ARG A 54 -7.596 0.758 -1.395 1.00 0.00 C ATOM 857 O ARG A 54 -7.608 -0.472 -1.347 1.00 0.00 O ATOM 858 CB ARG A 54 -8.606 1.501 -3.555 1.00 0.00 C ATOM 859 CG ARG A 54 -8.338 1.714 -5.035 1.00 0.00 C ATOM 860 CD ARG A 54 -9.620 1.972 -5.799 1.00 0.00 C ATOM 861 NE ARG A 54 -9.486 1.675 -7.225 1.00 0.00 N ATOM 862 CZ ARG A 54 -9.252 2.587 -8.169 1.00 0.00 C ATOM 863 NH1 ARG A 54 -8.988 3.844 -7.845 1.00 0.00 N ATOM 864 NH2 ARG A 54 -9.230 2.224 -9.445 1.00 0.00 N ATOM 0 H ARG A 54 -6.556 0.134 -4.107 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.043 2.507 -2.485 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.138 0.559 -3.421 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.263 2.293 -3.195 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -7.659 2.557 -5.165 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -7.839 0.836 -5.446 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.420 1.364 -5.377 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -9.912 3.015 -5.673 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.578 0.702 -7.518 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.962 4.123 -6.864 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -8.811 4.533 -8.576 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -9.392 1.250 -9.701 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -9.051 2.919 -10.170 1.00 0.00 H new ATOM 878 N LEU A 55 -7.807 1.525 -0.342 1.00 0.00 N ATOM 879 CA LEU A 55 -8.000 0.976 0.990 1.00 0.00 C ATOM 880 C LEU A 55 -9.208 1.611 1.670 1.00 0.00 C ATOM 881 O LEU A 55 -9.797 2.568 1.159 1.00 0.00 O ATOM 882 CB LEU A 55 -6.752 1.219 1.849 1.00 0.00 C ATOM 883 CG LEU A 55 -5.488 0.480 1.407 1.00 0.00 C ATOM 884 CD1 LEU A 55 -4.296 0.936 2.230 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.674 -1.023 1.541 1.00 0.00 C ATOM 0 H LEU A 55 -7.850 2.543 -0.384 1.00 0.00 H new ATOM 0 HA LEU A 55 -8.173 -0.095 0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.541 2.288 1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.979 0.931 2.876 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.301 0.714 0.359 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.403 0.402 1.905 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.148 2.007 2.093 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.480 0.727 3.284 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.765 -1.532 1.222 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.884 -1.272 2.581 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.507 -1.344 0.916 1.00 0.00 H new ATOM 897 N GLN A 56 -9.578 1.060 2.813 1.00 0.00 N ATOM 898 CA GLN A 56 -10.625 1.631 3.642 1.00 0.00 C ATOM 899 C GLN A 56 -9.993 2.484 4.739 1.00 0.00 C ATOM 900 O GLN A 56 -8.779 2.435 4.941 1.00 0.00 O ATOM 901 CB GLN A 56 -11.474 0.520 4.261 1.00 0.00 C ATOM 902 CG GLN A 56 -12.129 -0.389 3.233 1.00 0.00 C ATOM 903 CD GLN A 56 -12.884 -1.544 3.864 1.00 0.00 C ATOM 904 OE1 GLN A 56 -12.530 -2.021 4.943 1.00 0.00 O ATOM 905 NE2 GLN A 56 -13.929 -2.003 3.193 1.00 0.00 N ATOM 0 H GLN A 56 -9.163 0.208 3.191 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.271 2.256 3.026 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -10.847 -0.082 4.919 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.249 0.969 4.883 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.816 0.197 2.622 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.364 -0.783 2.564 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -14.189 -1.580 2.302 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -14.474 -2.780 3.567 1.00 0.00 H new ATOM 914 N ALA A 57 -10.811 3.243 5.460 1.00 0.00 N ATOM 915 CA ALA A 57 -10.308 4.093 6.535 1.00 0.00 C ATOM 916 C ALA A 57 -9.733 3.234 7.654 1.00 0.00 C ATOM 917 O ALA A 57 -8.708 3.568 8.249 1.00 0.00 O ATOM 918 CB ALA A 57 -11.412 4.996 7.066 1.00 0.00 C ATOM 0 H ALA A 57 -11.821 3.288 5.321 1.00 0.00 H new ATOM 0 HA ALA A 57 -9.515 4.726 6.137 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.017 5.622 7.866 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -11.783 5.629 6.260 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.228 4.385 7.452 1.00 0.00 H new ATOM 924 N GLN A 58 -10.398 2.113 7.914 1.00 0.00 N ATOM 925 CA GLN A 58 -9.927 1.140 8.893 1.00 0.00 C ATOM 926 C GLN A 58 -8.553 0.603 8.495 1.00 0.00 C ATOM 927 O GLN A 58 -7.654 0.484 9.326 1.00 0.00 O ATOM 928 CB GLN A 58 -10.933 -0.009 9.007 1.00 0.00 C ATOM 929 CG GLN A 58 -10.439 -1.185 9.834 1.00 0.00 C ATOM 930 CD GLN A 58 -11.461 -2.300 9.925 1.00 0.00 C ATOM 931 OE1 GLN A 58 -12.667 -2.057 9.926 1.00 0.00 O ATOM 932 NE2 GLN A 58 -10.986 -3.534 9.971 1.00 0.00 N ATOM 0 H GLN A 58 -11.272 1.855 7.456 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.836 1.631 9.862 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.854 0.371 9.449 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -11.181 -0.361 8.006 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -9.520 -1.574 9.395 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -10.191 -0.841 10.838 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -9.978 -3.693 9.968 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -11.627 -4.326 10.009 1.00 0.00 H new ATOM 941 N GLN A 59 -8.396 0.309 7.211 1.00 0.00 N ATOM 942 CA GLN A 59 -7.146 -0.231 6.696 1.00 0.00 C ATOM 943 C GLN A 59 -6.044 0.821 6.716 1.00 0.00 C ATOM 944 O GLN A 59 -4.885 0.508 6.977 1.00 0.00 O ATOM 945 CB GLN A 59 -7.345 -0.767 5.282 1.00 0.00 C ATOM 946 CG GLN A 59 -8.162 -2.046 5.232 1.00 0.00 C ATOM 947 CD GLN A 59 -8.546 -2.438 3.821 1.00 0.00 C ATOM 948 OE1 GLN A 59 -8.752 -1.581 2.966 1.00 0.00 O ATOM 949 NE2 GLN A 59 -8.627 -3.731 3.564 1.00 0.00 N ATOM 0 H GLN A 59 -9.122 0.436 6.506 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.839 -1.052 7.344 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.839 -0.005 4.679 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.370 -0.949 4.830 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.591 -2.855 5.687 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.066 -1.919 5.828 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -8.448 -4.410 4.304 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.869 -4.050 2.626 1.00 0.00 H new ATOM 958 N TYR A 60 -6.410 2.073 6.456 1.00 0.00 N ATOM 959 CA TYR A 60 -5.449 3.169 6.496 1.00 0.00 C ATOM 960 C TYR A 60 -4.952 3.391 7.925 1.00 0.00 C ATOM 961 O TYR A 60 -3.848 3.885 8.145 1.00 0.00 O ATOM 962 CB TYR A 60 -6.065 4.460 5.941 1.00 0.00 C ATOM 963 CG TYR A 60 -5.133 5.653 6.008 1.00 0.00 C ATOM 964 CD1 TYR A 60 -3.997 5.717 5.210 1.00 0.00 C ATOM 965 CD2 TYR A 60 -5.378 6.703 6.886 1.00 0.00 C ATOM 966 CE1 TYR A 60 -3.134 6.795 5.281 1.00 0.00 C ATOM 967 CE2 TYR A 60 -4.518 7.782 6.964 1.00 0.00 C ATOM 968 CZ TYR A 60 -3.399 7.824 6.159 1.00 0.00 C ATOM 969 OH TYR A 60 -2.536 8.897 6.242 1.00 0.00 O ATOM 0 H TYR A 60 -7.361 2.352 6.216 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.601 2.898 5.867 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.359 4.296 4.904 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.974 4.688 6.498 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -3.785 4.911 4.523 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.254 6.675 7.517 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.257 6.831 4.652 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -4.721 8.589 7.652 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.869 9.534 6.908 1.00 0.00 H new ATOM 979 N HIS A 61 -5.772 3.003 8.891 1.00 0.00 N ATOM 980 CA HIS A 61 -5.417 3.132 10.301 1.00 0.00 C ATOM 981 C HIS A 61 -4.409 2.052 10.704 1.00 0.00 C ATOM 982 O HIS A 61 -3.837 2.096 11.794 1.00 0.00 O ATOM 983 CB HIS A 61 -6.685 3.043 11.166 1.00 0.00 C ATOM 984 CG HIS A 61 -6.456 3.276 12.630 1.00 0.00 C ATOM 985 ND1 HIS A 61 -6.217 4.522 13.166 1.00 0.00 N ATOM 986 CD2 HIS A 61 -6.437 2.413 13.675 1.00 0.00 C ATOM 987 CE1 HIS A 61 -6.060 4.418 14.470 1.00 0.00 C ATOM 988 NE2 HIS A 61 -6.190 3.151 14.807 1.00 0.00 N ATOM 0 H HIS A 61 -6.692 2.594 8.725 1.00 0.00 H new ATOM 0 HA HIS A 61 -4.950 4.104 10.461 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -7.409 3.773 10.804 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -7.132 2.058 11.033 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -6.588 1.345 13.627 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -5.859 5.234 15.148 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -6.119 2.779 15.754 1.00 0.00 H new ATOM 997 N ALA A 62 -4.184 1.092 9.816 1.00 0.00 N ATOM 998 CA ALA A 62 -3.289 -0.020 10.105 1.00 0.00 C ATOM 999 C ALA A 62 -1.851 0.287 9.694 1.00 0.00 C ATOM 1000 O ALA A 62 -0.909 -0.165 10.342 1.00 0.00 O ATOM 1001 CB ALA A 62 -3.778 -1.285 9.417 1.00 0.00 C ATOM 0 H ALA A 62 -4.609 1.061 8.889 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.296 -0.176 11.184 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.099 -2.107 9.642 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.777 -1.531 9.776 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.808 -1.124 8.339 1.00 0.00 H new ATOM 1007 N LEU A 63 -1.678 1.063 8.628 1.00 0.00 N ATOM 1008 CA LEU A 63 -0.340 1.356 8.119 1.00 0.00 C ATOM 1009 C LEU A 63 -0.015 2.840 8.263 1.00 0.00 C ATOM 1010 O LEU A 63 -0.900 3.660 8.502 1.00 0.00 O ATOM 1011 CB LEU A 63 -0.187 0.915 6.651 1.00 0.00 C ATOM 1012 CG LEU A 63 -0.788 1.842 5.584 1.00 0.00 C ATOM 1013 CD1 LEU A 63 -0.359 1.392 4.196 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -2.305 1.879 5.667 1.00 0.00 C ATOM 0 H LEU A 63 -2.438 1.497 8.104 1.00 0.00 H new ATOM 0 HA LEU A 63 0.369 0.785 8.719 1.00 0.00 H new ATOM 0 HB2 LEU A 63 0.876 0.798 6.440 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -0.643 -0.069 6.542 1.00 0.00 H new ATOM 0 HG LEU A 63 -0.414 2.849 5.772 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.791 2.057 3.448 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.728 1.422 4.123 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -0.706 0.374 4.020 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.695 2.545 4.897 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -2.702 0.876 5.514 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -2.607 2.243 6.649 1.00 0.00 H new ATOM 1026 N THR A 64 1.258 3.176 8.123 1.00 0.00 N ATOM 1027 CA THR A 64 1.715 4.548 8.279 1.00 0.00 C ATOM 1028 C THR A 64 2.436 5.025 7.020 1.00 0.00 C ATOM 1029 O THR A 64 3.176 4.262 6.397 1.00 0.00 O ATOM 1030 CB THR A 64 2.666 4.665 9.490 1.00 0.00 C ATOM 1031 OG1 THR A 64 2.062 4.072 10.643 1.00 0.00 O ATOM 1032 CG2 THR A 64 3.018 6.114 9.789 1.00 0.00 C ATOM 0 H THR A 64 1.998 2.511 7.900 1.00 0.00 H new ATOM 0 HA THR A 64 0.840 5.176 8.446 1.00 0.00 H new ATOM 0 HB THR A 64 3.587 4.137 9.241 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.671 4.148 11.407 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.689 6.156 10.647 1.00 0.00 H new ATOM 0 HG22 THR A 64 3.510 6.555 8.922 1.00 0.00 H new ATOM 0 HG23 THR A 64 2.108 6.671 10.012 1.00 0.00 H new ATOM 1040 N VAL A 65 2.211 6.276 6.638 1.00 0.00 N ATOM 1041 CA VAL A 65 2.925 6.861 5.510 1.00 0.00 C ATOM 1042 C VAL A 65 4.392 7.063 5.876 1.00 0.00 C ATOM 1043 O VAL A 65 4.714 7.771 6.831 1.00 0.00 O ATOM 1044 CB VAL A 65 2.296 8.202 5.066 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.190 8.924 4.067 1.00 0.00 C ATOM 1046 CG2 VAL A 65 0.923 7.957 4.461 1.00 0.00 C ATOM 0 H VAL A 65 1.544 6.902 7.089 1.00 0.00 H new ATOM 0 HA VAL A 65 2.850 6.170 4.670 1.00 0.00 H new ATOM 0 HB VAL A 65 2.192 8.838 5.945 1.00 0.00 H new ATOM 0 HG11 VAL A 65 2.722 9.863 3.773 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.157 9.128 4.526 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.331 8.298 3.186 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.487 8.907 4.151 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.019 7.302 3.595 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.277 7.486 5.202 1.00 0.00 H new ATOM 1056 N GLY A 66 5.273 6.424 5.120 1.00 0.00 N ATOM 1057 CA GLY A 66 6.688 6.447 5.435 1.00 0.00 C ATOM 1058 C GLY A 66 7.147 5.145 6.062 1.00 0.00 C ATOM 1059 O GLY A 66 8.348 4.882 6.181 1.00 0.00 O ATOM 0 H GLY A 66 5.031 5.886 4.288 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.260 6.634 4.526 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.895 7.272 6.117 1.00 0.00 H new ATOM 1063 N ASP A 67 6.192 4.315 6.457 1.00 0.00 N ATOM 1064 CA ASP A 67 6.520 3.042 7.080 1.00 0.00 C ATOM 1065 C ASP A 67 6.922 2.034 6.017 1.00 0.00 C ATOM 1066 O ASP A 67 6.074 1.400 5.389 1.00 0.00 O ATOM 1067 CB ASP A 67 5.343 2.509 7.899 1.00 0.00 C ATOM 1068 CG ASP A 67 5.744 1.382 8.832 1.00 0.00 C ATOM 1069 OD1 ASP A 67 5.690 0.206 8.426 1.00 0.00 O ATOM 1070 OD2 ASP A 67 6.112 1.672 9.992 1.00 0.00 O ATOM 0 H ASP A 67 5.193 4.498 6.358 1.00 0.00 H new ATOM 0 HA ASP A 67 7.358 3.199 7.760 1.00 0.00 H new ATOM 0 HB2 ASP A 67 4.913 3.323 8.482 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.565 2.156 7.222 1.00 0.00 H new ATOM 1075 N GLN A 68 8.219 1.952 5.770 1.00 0.00 N ATOM 1076 CA GLN A 68 8.753 0.995 4.815 1.00 0.00 C ATOM 1077 C GLN A 68 8.562 -0.426 5.338 1.00 0.00 C ATOM 1078 O GLN A 68 8.960 -0.746 6.462 1.00 0.00 O ATOM 1079 CB GLN A 68 10.236 1.272 4.552 1.00 0.00 C ATOM 1080 CG GLN A 68 10.540 2.737 4.280 1.00 0.00 C ATOM 1081 CD GLN A 68 11.950 2.963 3.767 1.00 0.00 C ATOM 1082 OE1 GLN A 68 12.866 2.190 4.055 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.140 4.041 3.025 1.00 0.00 N ATOM 0 H GLN A 68 8.923 2.538 6.219 1.00 0.00 H new ATOM 0 HA GLN A 68 8.212 1.099 3.874 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.817 0.942 5.413 1.00 0.00 H new ATOM 0 HB3 GLN A 68 10.563 0.677 3.699 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.827 3.121 3.550 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.397 3.309 5.197 1.00 0.00 H new ATOM 0 HE21 GLN A 68 11.356 4.656 2.809 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.071 4.257 2.669 1.00 0.00 H new ATOM 1092 N GLY A 69 7.968 -1.278 4.515 1.00 0.00 N ATOM 1093 CA GLY A 69 7.659 -2.626 4.938 1.00 0.00 C ATOM 1094 C GLY A 69 7.412 -3.545 3.764 1.00 0.00 C ATOM 1095 O GLY A 69 7.640 -3.162 2.619 1.00 0.00 O ATOM 0 H GLY A 69 7.694 -1.057 3.558 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.482 -3.016 5.537 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.778 -2.612 5.579 1.00 0.00 H new ATOM 1099 N THR A 70 6.942 -4.749 4.039 1.00 0.00 N ATOM 1100 CA THR A 70 6.787 -5.758 3.005 1.00 0.00 C ATOM 1101 C THR A 70 5.361 -5.766 2.455 1.00 0.00 C ATOM 1102 O THR A 70 4.394 -5.645 3.202 1.00 0.00 O ATOM 1103 CB THR A 70 7.154 -7.149 3.557 1.00 0.00 C ATOM 1104 OG1 THR A 70 8.445 -7.081 4.179 1.00 0.00 O ATOM 1105 CG2 THR A 70 7.176 -8.197 2.453 1.00 0.00 C ATOM 0 H THR A 70 6.661 -5.053 4.971 1.00 0.00 H new ATOM 0 HA THR A 70 7.464 -5.512 2.187 1.00 0.00 H new ATOM 0 HB THR A 70 6.397 -7.442 4.285 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.684 -7.963 4.534 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.438 -9.166 2.877 1.00 0.00 H new ATOM 0 HG22 THR A 70 6.191 -8.258 1.990 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.914 -7.918 1.701 1.00 0.00 H new ATOM 1113 N LEU A 71 5.238 -5.903 1.148 1.00 0.00 N ATOM 1114 CA LEU A 71 3.939 -5.917 0.501 1.00 0.00 C ATOM 1115 C LEU A 71 3.705 -7.256 -0.181 1.00 0.00 C ATOM 1116 O LEU A 71 4.573 -7.762 -0.891 1.00 0.00 O ATOM 1117 CB LEU A 71 3.848 -4.783 -0.527 1.00 0.00 C ATOM 1118 CG LEU A 71 2.531 -4.703 -1.306 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.366 -4.417 -0.371 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.619 -3.639 -2.390 1.00 0.00 C ATOM 0 H LEU A 71 6.027 -6.007 0.510 1.00 0.00 H new ATOM 0 HA LEU A 71 3.170 -5.769 1.260 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.003 -3.835 -0.011 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.665 -4.896 -1.240 1.00 0.00 H new ATOM 0 HG LEU A 71 2.356 -5.668 -1.781 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.442 -4.365 -0.947 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.288 -5.214 0.368 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.532 -3.467 0.137 1.00 0.00 H new ATOM 0 HD21 LEU A 71 1.676 -3.595 -2.934 1.00 0.00 H new ATOM 0 HD22 LEU A 71 2.820 -2.670 -1.933 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.425 -3.889 -3.080 1.00 0.00 H new ATOM 1132 N SER A 72 2.540 -7.834 0.069 1.00 0.00 N ATOM 1133 CA SER A 72 2.144 -9.078 -0.563 1.00 0.00 C ATOM 1134 C SER A 72 1.133 -8.790 -1.667 1.00 0.00 C ATOM 1135 O SER A 72 0.022 -8.319 -1.399 1.00 0.00 O ATOM 1136 CB SER A 72 1.541 -10.015 0.480 1.00 0.00 C ATOM 1137 OG SER A 72 2.434 -10.198 1.567 1.00 0.00 O ATOM 0 H SER A 72 1.847 -7.454 0.713 1.00 0.00 H new ATOM 0 HA SER A 72 3.018 -9.559 -1.002 1.00 0.00 H new ATOM 0 HB2 SER A 72 0.598 -9.605 0.843 1.00 0.00 H new ATOM 0 HB3 SER A 72 1.315 -10.978 0.023 1.00 0.00 H new ATOM 0 HG SER A 72 1.964 -10.637 2.306 1.00 0.00 H new ATOM 1143 N TYR A 73 1.524 -9.048 -2.904 1.00 0.00 N ATOM 1144 CA TYR A 73 0.670 -8.764 -4.045 1.00 0.00 C ATOM 1145 C TYR A 73 0.772 -9.875 -5.081 1.00 0.00 C ATOM 1146 O TYR A 73 1.612 -10.767 -4.968 1.00 0.00 O ATOM 1147 CB TYR A 73 1.048 -7.412 -4.670 1.00 0.00 C ATOM 1148 CG TYR A 73 2.469 -7.336 -5.199 1.00 0.00 C ATOM 1149 CD1 TYR A 73 3.537 -7.055 -4.354 1.00 0.00 C ATOM 1150 CD2 TYR A 73 2.739 -7.541 -6.546 1.00 0.00 C ATOM 1151 CE1 TYR A 73 4.831 -6.983 -4.837 1.00 0.00 C ATOM 1152 CE2 TYR A 73 4.029 -7.471 -7.036 1.00 0.00 C ATOM 1153 CZ TYR A 73 5.071 -7.193 -6.179 1.00 0.00 C ATOM 1154 OH TYR A 73 6.359 -7.124 -6.666 1.00 0.00 O ATOM 0 H TYR A 73 2.428 -9.454 -3.144 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.362 -8.712 -3.699 1.00 0.00 H new ATOM 0 HB2 TYR A 73 0.358 -7.198 -5.487 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.910 -6.630 -3.923 1.00 0.00 H new ATOM 0 HD1 TYR A 73 3.353 -6.890 -3.303 1.00 0.00 H new ATOM 0 HD2 TYR A 73 1.926 -7.759 -7.223 1.00 0.00 H new ATOM 0 HE1 TYR A 73 5.649 -6.764 -4.167 1.00 0.00 H new ATOM 0 HE2 TYR A 73 4.220 -7.634 -8.087 1.00 0.00 H new ATOM 0 HH TYR A 73 6.354 -7.298 -7.630 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.106 -9.832 -6.069 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.051 -10.755 -7.196 1.00 0.00 C ATOM 1166 C LYS A 74 -0.326 -9.989 -8.478 1.00 0.00 C ATOM 1167 O LYS A 74 -1.472 -9.884 -8.918 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.055 -11.905 -7.038 1.00 0.00 C ATOM 1169 CG LYS A 74 -0.788 -12.793 -5.833 1.00 0.00 C ATOM 1170 CD LYS A 74 -1.691 -14.016 -5.826 1.00 0.00 C ATOM 1171 CE LYS A 74 -1.433 -14.890 -4.611 1.00 0.00 C ATOM 1172 NZ LYS A 74 -2.191 -16.166 -4.673 1.00 0.00 N ATOM 0 H LYS A 74 -0.873 -9.162 -6.115 1.00 0.00 H new ATOM 0 HA LYS A 74 0.944 -11.198 -7.232 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -2.059 -11.489 -6.955 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -1.037 -12.517 -7.940 1.00 0.00 H new ATOM 0 HG2 LYS A 74 0.255 -13.110 -5.839 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.942 -12.221 -4.918 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -2.734 -13.700 -5.833 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -1.527 -14.596 -6.734 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -0.367 -15.105 -4.539 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -1.711 -14.347 -3.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -1.987 -16.733 -3.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.210 -15.963 -4.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -1.908 -16.697 -5.521 1.00 0.00 H new ATOM 1186 N GLY A 75 0.724 -9.435 -9.059 1.00 0.00 N ATOM 1187 CA GLY A 75 0.556 -8.536 -10.178 1.00 0.00 C ATOM 1188 C GLY A 75 -0.001 -7.209 -9.713 1.00 0.00 C ATOM 1189 O GLY A 75 0.416 -6.688 -8.677 1.00 0.00 O ATOM 0 H GLY A 75 1.691 -9.592 -8.775 1.00 0.00 H new ATOM 0 HA2 GLY A 75 1.514 -8.381 -10.674 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -0.115 -8.981 -10.912 1.00 0.00 H new ATOM 1193 N THR A 76 -0.954 -6.665 -10.446 1.00 0.00 N ATOM 1194 CA THR A 76 -1.601 -5.436 -10.027 1.00 0.00 C ATOM 1195 C THR A 76 -2.816 -5.758 -9.156 1.00 0.00 C ATOM 1196 O THR A 76 -3.962 -5.534 -9.551 1.00 0.00 O ATOM 1197 CB THR A 76 -2.030 -4.575 -11.234 1.00 0.00 C ATOM 1198 OG1 THR A 76 -0.969 -4.523 -12.198 1.00 0.00 O ATOM 1199 CG2 THR A 76 -2.380 -3.158 -10.799 1.00 0.00 C ATOM 0 H THR A 76 -1.295 -7.050 -11.327 1.00 0.00 H new ATOM 0 HA THR A 76 -0.879 -4.860 -9.449 1.00 0.00 H new ATOM 0 HB THR A 76 -2.914 -5.034 -11.678 1.00 0.00 H new ATOM 0 HG1 THR A 76 -1.248 -3.977 -12.962 1.00 0.00 H new ATOM 0 HG21 THR A 76 -2.679 -2.574 -11.669 1.00 0.00 H new ATOM 0 HG22 THR A 76 -3.202 -3.190 -10.084 1.00 0.00 H new ATOM 0 HG23 THR A 76 -1.510 -2.695 -10.332 1.00 0.00 H new ATOM 1207 N ARG A 77 -2.557 -6.333 -7.986 1.00 0.00 N ATOM 1208 CA ARG A 77 -3.618 -6.672 -7.048 1.00 0.00 C ATOM 1209 C ARG A 77 -3.092 -6.690 -5.621 1.00 0.00 C ATOM 1210 O ARG A 77 -2.120 -7.381 -5.311 1.00 0.00 O ATOM 1211 CB ARG A 77 -4.242 -8.027 -7.392 1.00 0.00 C ATOM 1212 CG ARG A 77 -5.376 -8.423 -6.458 1.00 0.00 C ATOM 1213 CD ARG A 77 -6.204 -9.563 -7.027 1.00 0.00 C ATOM 1214 NE ARG A 77 -6.822 -9.195 -8.298 1.00 0.00 N ATOM 1215 CZ ARG A 77 -8.137 -9.104 -8.494 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -8.983 -9.341 -7.496 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -8.602 -8.770 -9.691 1.00 0.00 N ATOM 0 H ARG A 77 -1.619 -6.574 -7.666 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.388 -5.905 -7.128 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -4.617 -7.997 -8.415 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -3.468 -8.794 -7.358 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -4.965 -8.719 -5.493 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -6.018 -7.561 -6.280 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -5.570 -10.438 -7.170 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -6.978 -9.843 -6.313 1.00 0.00 H new ATOM 0 HE ARG A 77 -6.207 -8.995 -9.087 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -8.627 -9.594 -6.574 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -9.988 -9.270 -7.652 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -7.954 -8.584 -10.456 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -9.608 -8.699 -9.846 1.00 0.00 H new ATOM 1231 N PHE A 78 -3.749 -5.926 -4.765 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.378 -5.833 -3.363 1.00 0.00 C ATOM 1233 C PHE A 78 -3.904 -7.039 -2.593 1.00 0.00 C ATOM 1234 O PHE A 78 -5.112 -7.268 -2.531 1.00 0.00 O ATOM 1235 CB PHE A 78 -3.940 -4.536 -2.770 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.607 -4.313 -1.321 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -2.409 -3.721 -0.956 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.496 -4.685 -0.325 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -2.103 -3.509 0.374 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -4.196 -4.475 1.006 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.999 -3.885 1.356 1.00 0.00 C ATOM 0 H PHE A 78 -4.553 -5.354 -5.022 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.291 -5.823 -3.281 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.562 -3.694 -3.350 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -5.024 -4.540 -2.883 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -1.707 -3.422 -1.720 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.435 -5.145 -0.594 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -1.164 -3.050 0.646 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -4.897 -4.772 1.772 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.763 -3.717 2.396 1.00 0.00 H new ATOM 1251 N VAL A 79 -2.996 -7.822 -2.031 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.383 -8.944 -1.191 1.00 0.00 C ATOM 1253 C VAL A 79 -3.298 -8.541 0.277 1.00 0.00 C ATOM 1254 O VAL A 79 -4.233 -8.757 1.053 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.499 -10.184 -1.447 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -2.956 -11.363 -0.601 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.506 -10.551 -2.924 1.00 0.00 C ATOM 0 H VAL A 79 -1.989 -7.702 -2.141 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.409 -9.211 -1.443 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.478 -9.936 -1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -2.317 -12.223 -0.800 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -2.892 -11.100 0.455 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -3.987 -11.612 -0.851 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -1.877 -11.427 -3.084 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.526 -10.773 -3.239 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.120 -9.716 -3.508 1.00 0.00 H new ATOM 1267 N GLY A 80 -2.175 -7.941 0.651 1.00 0.00 N ATOM 1268 CA GLY A 80 -2.007 -7.465 2.007 1.00 0.00 C ATOM 1269 C GLY A 80 -0.667 -6.795 2.219 1.00 0.00 C ATOM 1270 O GLY A 80 0.351 -7.248 1.698 1.00 0.00 O ATOM 0 H GLY A 80 -1.377 -7.776 0.037 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.804 -6.761 2.244 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -2.106 -8.302 2.698 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.666 -5.705 2.969 1.00 0.00 N ATOM 1275 CA PHE A 81 0.567 -5.016 3.305 1.00 0.00 C ATOM 1276 C PHE A 81 1.020 -5.433 4.694 1.00 0.00 C ATOM 1277 O PHE A 81 0.268 -5.319 5.664 1.00 0.00 O ATOM 1278 CB PHE A 81 0.380 -3.496 3.235 1.00 0.00 C ATOM 1279 CG PHE A 81 1.617 -2.719 3.593 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.726 -2.732 2.763 1.00 0.00 C ATOM 1281 CD2 PHE A 81 1.672 -1.979 4.765 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.865 -2.022 3.092 1.00 0.00 C ATOM 1283 CE2 PHE A 81 2.809 -1.268 5.100 1.00 0.00 C ATOM 1284 CZ PHE A 81 3.907 -1.290 4.262 1.00 0.00 C ATOM 0 H PHE A 81 -1.507 -5.278 3.357 1.00 0.00 H new ATOM 0 HA PHE A 81 1.333 -5.292 2.580 1.00 0.00 H new ATOM 0 HB2 PHE A 81 0.069 -3.223 2.227 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.428 -3.207 3.907 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.700 -3.304 1.847 1.00 0.00 H new ATOM 0 HD2 PHE A 81 0.816 -1.958 5.424 1.00 0.00 H new ATOM 0 HE1 PHE A 81 4.722 -2.040 2.435 1.00 0.00 H new ATOM 0 HE2 PHE A 81 2.839 -0.696 6.016 1.00 0.00 H new ATOM 0 HZ PHE A 81 4.797 -0.736 4.522 1.00 0.00 H new ATOM 1294 N VAL A 82 2.240 -5.927 4.785 1.00 0.00 N ATOM 1295 CA VAL A 82 2.769 -6.407 6.044 1.00 0.00 C ATOM 1296 C VAL A 82 3.864 -5.478 6.548 1.00 0.00 C ATOM 1297 O VAL A 82 5.025 -5.573 6.137 1.00 0.00 O ATOM 1298 CB VAL A 82 3.326 -7.843 5.924 1.00 0.00 C ATOM 1299 CG1 VAL A 82 3.748 -8.372 7.288 1.00 0.00 C ATOM 1300 CG2 VAL A 82 2.302 -8.771 5.283 1.00 0.00 C ATOM 0 H VAL A 82 2.884 -6.006 3.998 1.00 0.00 H new ATOM 0 HA VAL A 82 1.944 -6.421 6.756 1.00 0.00 H new ATOM 0 HB VAL A 82 4.205 -7.811 5.281 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.137 -9.384 7.181 1.00 0.00 H new ATOM 0 HG12 VAL A 82 4.522 -7.728 7.705 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.887 -8.383 7.956 1.00 0.00 H new ATOM 0 HG21 VAL A 82 2.718 -9.776 5.209 1.00 0.00 H new ATOM 0 HG22 VAL A 82 1.400 -8.795 5.894 1.00 0.00 H new ATOM 0 HG23 VAL A 82 2.055 -8.407 4.286 1.00 0.00 H new ATOM 1310 N SER A 83 3.477 -4.552 7.406 1.00 0.00 N ATOM 1311 CA SER A 83 4.432 -3.699 8.077 1.00 0.00 C ATOM 1312 C SER A 83 5.134 -4.504 9.164 1.00 0.00 C ATOM 1313 O SER A 83 4.663 -5.577 9.546 1.00 0.00 O ATOM 1314 CB SER A 83 3.713 -2.481 8.659 1.00 0.00 C ATOM 1315 OG SER A 83 2.559 -2.870 9.388 1.00 0.00 O ATOM 0 H SER A 83 2.504 -4.374 7.653 1.00 0.00 H new ATOM 0 HA SER A 83 5.182 -3.339 7.373 1.00 0.00 H new ATOM 0 HB2 SER A 83 4.391 -1.932 9.312 1.00 0.00 H new ATOM 0 HB3 SER A 83 3.427 -1.804 7.854 1.00 0.00 H new ATOM 0 HG SER A 83 2.118 -2.074 9.751 1.00 0.00 H new