USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 593 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 39 HIS : no HE2:sc= -4.03! C(o=-4.1!,f=-7.4!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -0.046 K(o=-4.1,f=-6.3!) USER MOD Set 2.1: A 26 HIS : no HD1:sc= -0.0705 K(o=-0.86,f=-1.6) USER MOD Set 2.2: A 55 THR OG1 : rot -119:sc= -0.792 USER MOD Set 3.1: A 21 THR OG1 : rot -130:sc= 0.00672 USER MOD Set 3.2: A 33 THR OG1 : rot -100:sc= 0.145 USER MOD Set 4.1: A 15 HIS : no HD1:sc= -1.8 K(o=-1.6,f=0.077) USER MOD Set 4.2: A 20 SER OG : rot 27:sc= 0.204 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.077 USER MOD Single : A 13 LYS NZ :NH3+ -161:sc= -0.0106 (180deg=-0.532) USER MOD Single : A 14 LYS NZ :NH3+ 144:sc= 1.19 (180deg=-0.458) USER MOD Single : A 16 ASN : amide:sc= -1.11 K(o=-1.1,f=-0.21) USER MOD Single : A 17 HIS : no HD1:sc= -0.0273 X(o=-0.027,f=-0.027) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -147:sc= 0.75 (180deg=-0.0246) USER MOD Single : A 27 HIS : no HD1:sc= -0.217 X(o=-0.22,f=-0.023) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot -69:sc= 0.331! USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 HIS : no HD1:sc= -4.93! C(o=-4.9!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -14.367 -1.522 1.299 1.00 1.21 N ATOM 66 CA LYS A 5 -14.267 -0.462 0.307 1.00 0.98 C ATOM 67 C LYS A 5 -14.242 -1.021 -1.104 1.00 1.12 C ATOM 68 O LYS A 5 -15.018 -0.540 -1.919 1.00 2.12 O ATOM 69 CB LYS A 5 -13.051 0.410 0.614 1.00 1.00 C ATOM 70 CG LYS A 5 -13.406 1.869 0.947 1.00 1.59 C ATOM 71 CD LYS A 5 -14.278 1.949 2.197 1.00 2.18 C ATOM 72 CE LYS A 5 -14.206 3.321 2.862 1.00 3.13 C ATOM 73 NZ LYS A 5 -14.986 3.317 4.117 1.00 4.24 N ATOM 0 HA LYS A 5 -15.156 0.166 0.363 1.00 0.98 H new ATOM 0 HB2 LYS A 5 -12.507 -0.023 1.453 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -12.378 0.395 -0.244 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -12.492 2.443 1.099 1.00 1.59 H new ATOM 0 HG3 LYS A 5 -13.930 2.321 0.105 1.00 1.59 H new ATOM 0 HD2 LYS A 5 -15.312 1.729 1.931 1.00 2.18 H new ATOM 0 HD3 LYS A 5 -13.962 1.185 2.908 1.00 2.18 H new ATOM 0 HE2 LYS A 5 -13.168 3.579 3.071 1.00 3.13 H new ATOM 0 HE3 LYS A 5 -14.594 4.083 2.186 1.00 3.13 H new ATOM 0 HZ1 LYS A 5 -14.931 4.255 4.563 1.00 4.24 H new ATOM 0 HZ2 LYS A 5 -15.979 3.091 3.908 1.00 4.24 H new ATOM 0 HZ3 LYS A 5 -14.597 2.603 4.765 1.00 4.24 H new ATOM 87 N TYR A 6 -13.430 -2.063 -1.327 1.00 1.00 N ATOM 88 CA TYR A 6 -13.303 -2.810 -2.570 1.00 0.92 C ATOM 89 C TYR A 6 -13.037 -1.868 -3.760 1.00 0.81 C ATOM 90 O TYR A 6 -13.965 -1.337 -4.359 1.00 0.92 O ATOM 91 CB TYR A 6 -14.537 -3.716 -2.719 1.00 1.11 C ATOM 92 CG TYR A 6 -14.280 -5.205 -2.546 1.00 0.80 C ATOM 93 CD1 TYR A 6 -13.865 -5.724 -1.302 1.00 2.12 C ATOM 94 CD2 TYR A 6 -14.492 -6.082 -3.626 1.00 1.98 C ATOM 95 CE1 TYR A 6 -13.623 -7.103 -1.150 1.00 2.21 C ATOM 96 CE2 TYR A 6 -14.253 -7.460 -3.482 1.00 2.54 C ATOM 97 CZ TYR A 6 -13.795 -7.975 -2.250 1.00 1.89 C ATOM 98 OH TYR A 6 -13.522 -9.304 -2.137 1.00 2.66 O ATOM 0 H TYR A 6 -12.812 -2.422 -0.599 1.00 1.00 H new ATOM 0 HA TYR A 6 -12.430 -3.462 -2.551 1.00 0.92 H new ATOM 0 HB2 TYR A 6 -15.284 -3.406 -1.988 1.00 1.11 H new ATOM 0 HB3 TYR A 6 -14.970 -3.552 -3.706 1.00 1.11 H new ATOM 0 HD1 TYR A 6 -13.732 -5.060 -0.461 1.00 2.12 H new ATOM 0 HD2 TYR A 6 -14.841 -5.694 -4.572 1.00 1.98 H new ATOM 0 HE1 TYR A 6 -13.306 -7.494 -0.194 1.00 2.21 H new ATOM 0 HE2 TYR A 6 -14.420 -8.126 -4.316 1.00 2.54 H new ATOM 0 HH TYR A 6 -13.699 -9.748 -2.992 1.00 2.66 H new ATOM 108 N TYR A 7 -11.768 -1.612 -4.104 1.00 0.64 N ATOM 109 CA TYR A 7 -11.406 -0.723 -5.183 1.00 0.56 C ATOM 110 C TYR A 7 -10.921 -1.527 -6.380 1.00 0.59 C ATOM 111 O TYR A 7 -10.383 -2.624 -6.258 1.00 0.61 O ATOM 112 CB TYR A 7 -10.314 0.211 -4.690 1.00 0.46 C ATOM 113 CG TYR A 7 -10.862 1.424 -3.973 1.00 0.52 C ATOM 114 CD1 TYR A 7 -11.185 2.576 -4.710 1.00 2.09 C ATOM 115 CD2 TYR A 7 -11.065 1.406 -2.582 1.00 1.70 C ATOM 116 CE1 TYR A 7 -11.706 3.714 -4.074 1.00 2.29 C ATOM 117 CE2 TYR A 7 -11.594 2.540 -1.937 1.00 1.61 C ATOM 118 CZ TYR A 7 -11.936 3.694 -2.684 1.00 0.88 C ATOM 119 OH TYR A 7 -12.452 4.798 -2.074 1.00 1.09 O ATOM 0 H TYR A 7 -10.967 -2.027 -3.628 1.00 0.64 H new ATOM 0 HA TYR A 7 -12.272 -0.140 -5.497 1.00 0.56 H new ATOM 0 HB2 TYR A 7 -9.651 -0.334 -4.018 1.00 0.46 H new ATOM 0 HB3 TYR A 7 -9.711 0.537 -5.537 1.00 0.46 H new ATOM 0 HD1 TYR A 7 -11.031 2.586 -5.779 1.00 2.09 H new ATOM 0 HD2 TYR A 7 -10.816 0.525 -2.010 1.00 1.70 H new ATOM 0 HE1 TYR A 7 -11.930 4.601 -4.648 1.00 2.29 H new ATOM 0 HE2 TYR A 7 -11.740 2.530 -0.867 1.00 1.61 H new ATOM 0 HH TYR A 7 -12.552 4.625 -1.115 1.00 1.09 H new ATOM 129 N THR A 8 -11.175 -0.994 -7.572 1.00 0.65 N ATOM 130 CA THR A 8 -10.861 -1.637 -8.836 1.00 0.78 C ATOM 131 C THR A 8 -9.458 -1.227 -9.232 1.00 0.74 C ATOM 132 O THR A 8 -9.031 -0.141 -8.862 1.00 0.70 O ATOM 133 CB THR A 8 -11.867 -1.187 -9.910 1.00 0.93 C ATOM 134 OG1 THR A 8 -12.509 0.008 -9.511 1.00 1.54 O ATOM 135 CG2 THR A 8 -12.940 -2.241 -10.176 1.00 0.91 C ATOM 0 H THR A 8 -11.616 -0.081 -7.684 1.00 0.65 H new ATOM 0 HA THR A 8 -10.922 -2.721 -8.740 1.00 0.78 H new ATOM 0 HB THR A 8 -11.296 -1.031 -10.825 1.00 0.93 H new ATOM 0 HG1 THR A 8 -13.145 0.285 -10.203 1.00 1.54 H new ATOM 0 HG21 THR A 8 -13.626 -1.877 -10.941 1.00 0.91 H new ATOM 0 HG22 THR A 8 -12.468 -3.162 -10.520 1.00 0.91 H new ATOM 0 HG23 THR A 8 -13.493 -2.438 -9.257 1.00 0.91 H new ATOM 143 N LEU A 9 -8.755 -2.063 -10.005 1.00 0.82 N ATOM 144 CA LEU A 9 -7.354 -1.828 -10.338 1.00 0.84 C ATOM 145 C LEU A 9 -7.143 -0.417 -10.863 1.00 0.76 C ATOM 146 O LEU A 9 -6.219 0.252 -10.418 1.00 0.74 O ATOM 147 CB LEU A 9 -6.810 -2.851 -11.338 1.00 1.00 C ATOM 148 CG LEU A 9 -6.810 -4.306 -10.844 1.00 1.02 C ATOM 149 CD1 LEU A 9 -6.311 -4.399 -9.397 1.00 0.95 C ATOM 150 CD2 LEU A 9 -8.192 -4.958 -11.000 1.00 1.32 C ATOM 0 H LEU A 9 -9.142 -2.914 -10.412 1.00 0.82 H new ATOM 0 HA LEU A 9 -6.793 -1.947 -9.411 1.00 0.84 H new ATOM 0 HB2 LEU A 9 -7.402 -2.793 -12.252 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -5.790 -2.572 -11.601 1.00 1.00 H new ATOM 0 HG LEU A 9 -6.116 -4.864 -11.473 1.00 1.02 H new ATOM 0 HD11 LEU A 9 -6.322 -5.440 -9.075 1.00 0.95 H new ATOM 0 HD12 LEU A 9 -5.294 -4.011 -9.337 1.00 0.95 H new ATOM 0 HD13 LEU A 9 -6.962 -3.812 -8.749 1.00 0.95 H new ATOM 0 HD21 LEU A 9 -8.152 -5.986 -10.640 1.00 1.32 H new ATOM 0 HD22 LEU A 9 -8.926 -4.399 -10.420 1.00 1.32 H new ATOM 0 HD23 LEU A 9 -8.480 -4.953 -12.051 1.00 1.32 H new ATOM 162 N GLU A 10 -8.006 0.044 -11.770 1.00 0.77 N ATOM 163 CA GLU A 10 -7.947 1.405 -12.288 1.00 0.74 C ATOM 164 C GLU A 10 -7.804 2.422 -11.160 1.00 0.56 C ATOM 165 O GLU A 10 -6.948 3.301 -11.232 1.00 0.60 O ATOM 166 CB GLU A 10 -9.208 1.708 -13.106 1.00 0.93 C ATOM 167 CG GLU A 10 -9.004 1.414 -14.594 1.00 1.39 C ATOM 168 CD GLU A 10 -10.124 2.057 -15.413 1.00 1.99 C ATOM 169 OE1 GLU A 10 -10.193 3.311 -15.384 1.00 2.70 O ATOM 170 OE2 GLU A 10 -10.896 1.299 -16.035 1.00 2.88 O ATOM 0 H GLU A 10 -8.762 -0.517 -12.163 1.00 0.77 H new ATOM 0 HA GLU A 10 -7.069 1.484 -12.929 1.00 0.74 H new ATOM 0 HB2 GLU A 10 -10.038 1.112 -12.728 1.00 0.93 H new ATOM 0 HB3 GLU A 10 -9.482 2.755 -12.977 1.00 0.93 H new ATOM 0 HG2 GLU A 10 -8.037 1.798 -14.920 1.00 1.39 H new ATOM 0 HG3 GLU A 10 -8.992 0.337 -14.762 1.00 1.39 H new ATOM 177 N GLU A 11 -8.607 2.285 -10.108 1.00 0.52 N ATOM 178 CA GLU A 11 -8.606 3.179 -8.977 1.00 0.47 C ATOM 179 C GLU A 11 -7.260 3.134 -8.271 1.00 0.40 C ATOM 180 O GLU A 11 -6.695 4.182 -7.981 1.00 0.43 O ATOM 181 CB GLU A 11 -9.720 2.796 -8.008 1.00 0.55 C ATOM 182 CG GLU A 11 -11.096 2.715 -8.676 1.00 1.77 C ATOM 183 CD GLU A 11 -11.514 4.070 -9.247 1.00 1.91 C ATOM 184 OE1 GLU A 11 -11.962 4.907 -8.435 1.00 2.17 O ATOM 185 OE2 GLU A 11 -11.346 4.263 -10.475 1.00 2.86 O ATOM 0 H GLU A 11 -9.288 1.530 -10.026 1.00 0.52 H new ATOM 0 HA GLU A 11 -8.780 4.195 -9.332 1.00 0.47 H new ATOM 0 HB2 GLU A 11 -9.485 1.832 -7.556 1.00 0.55 H new ATOM 0 HB3 GLU A 11 -9.758 3.526 -7.200 1.00 0.55 H new ATOM 0 HG2 GLU A 11 -11.073 1.973 -9.474 1.00 1.77 H new ATOM 0 HG3 GLU A 11 -11.836 2.379 -7.950 1.00 1.77 H new ATOM 192 N ILE A 12 -6.689 1.950 -8.025 1.00 0.40 N ATOM 193 CA ILE A 12 -5.356 1.882 -7.439 1.00 0.48 C ATOM 194 C ILE A 12 -4.354 2.642 -8.320 1.00 0.51 C ATOM 195 O ILE A 12 -3.519 3.403 -7.825 1.00 0.57 O ATOM 196 CB ILE A 12 -4.959 0.413 -7.192 1.00 0.59 C ATOM 197 CG1 ILE A 12 -5.950 -0.194 -6.184 1.00 0.55 C ATOM 198 CG2 ILE A 12 -3.515 0.307 -6.659 1.00 0.80 C ATOM 199 CD1 ILE A 12 -6.994 -1.139 -6.751 1.00 0.70 C ATOM 0 H ILE A 12 -7.121 1.047 -8.219 1.00 0.40 H new ATOM 0 HA ILE A 12 -5.351 2.373 -6.466 1.00 0.48 H new ATOM 0 HB ILE A 12 -4.997 -0.135 -8.133 1.00 0.59 H new ATOM 0 HG12 ILE A 12 -5.380 -0.730 -5.425 1.00 0.55 H new ATOM 0 HG13 ILE A 12 -6.466 0.622 -5.678 1.00 0.55 H new ATOM 0 HG21 ILE A 12 -3.264 -0.741 -6.494 1.00 0.80 H new ATOM 0 HG22 ILE A 12 -2.826 0.735 -7.387 1.00 0.80 H new ATOM 0 HG23 ILE A 12 -3.433 0.852 -5.718 1.00 0.80 H new ATOM 0 HD11 ILE A 12 -7.633 -1.501 -5.945 1.00 0.70 H new ATOM 0 HD12 ILE A 12 -7.601 -0.611 -7.486 1.00 0.70 H new ATOM 0 HD13 ILE A 12 -6.499 -1.984 -7.229 1.00 0.70 H new ATOM 211 N LYS A 13 -4.478 2.524 -9.643 1.00 0.54 N ATOM 212 CA LYS A 13 -3.621 3.236 -10.587 1.00 0.63 C ATOM 213 C LYS A 13 -4.092 4.680 -10.835 1.00 0.71 C ATOM 214 O LYS A 13 -3.611 5.335 -11.757 1.00 1.13 O ATOM 215 CB LYS A 13 -3.487 2.404 -11.875 1.00 0.72 C ATOM 216 CG LYS A 13 -2.542 1.208 -11.630 1.00 0.93 C ATOM 217 CD LYS A 13 -3.196 -0.173 -11.755 1.00 1.10 C ATOM 218 CE LYS A 13 -3.077 -0.740 -13.171 1.00 1.64 C ATOM 219 NZ LYS A 13 -3.778 -2.038 -13.298 1.00 2.64 N ATOM 0 H LYS A 13 -5.177 1.930 -10.089 1.00 0.54 H new ATOM 0 HA LYS A 13 -2.627 3.347 -10.153 1.00 0.63 H new ATOM 0 HB2 LYS A 13 -4.467 2.046 -12.191 1.00 0.72 H new ATOM 0 HB3 LYS A 13 -3.099 3.026 -12.682 1.00 0.72 H new ATOM 0 HG2 LYS A 13 -1.715 1.267 -12.338 1.00 0.93 H new ATOM 0 HG3 LYS A 13 -2.114 1.301 -10.632 1.00 0.93 H new ATOM 0 HD2 LYS A 13 -2.729 -0.860 -11.049 1.00 1.10 H new ATOM 0 HD3 LYS A 13 -4.249 -0.101 -11.481 1.00 1.10 H new ATOM 0 HE2 LYS A 13 -3.494 -0.029 -13.885 1.00 1.64 H new ATOM 0 HE3 LYS A 13 -2.025 -0.867 -13.426 1.00 1.64 H new ATOM 0 HZ1 LYS A 13 -3.424 -2.543 -14.135 1.00 2.64 H new ATOM 0 HZ2 LYS A 13 -3.604 -2.611 -12.448 1.00 2.64 H new ATOM 0 HZ3 LYS A 13 -4.800 -1.872 -13.400 1.00 2.64 H new ATOM 233 N LYS A 14 -4.948 5.220 -9.969 1.00 0.50 N ATOM 234 CA LYS A 14 -5.434 6.598 -9.951 1.00 0.58 C ATOM 235 C LYS A 14 -5.179 7.255 -8.590 1.00 0.66 C ATOM 236 O LYS A 14 -5.646 8.362 -8.343 1.00 1.02 O ATOM 237 CB LYS A 14 -6.926 6.605 -10.315 1.00 0.70 C ATOM 238 CG LYS A 14 -7.118 6.458 -11.828 1.00 1.72 C ATOM 239 CD LYS A 14 -8.567 6.094 -12.157 1.00 2.35 C ATOM 240 CE LYS A 14 -8.762 6.161 -13.675 1.00 3.63 C ATOM 241 NZ LYS A 14 -10.067 5.606 -14.094 1.00 4.58 N ATOM 0 H LYS A 14 -5.347 4.668 -9.210 1.00 0.50 H new ATOM 0 HA LYS A 14 -4.888 7.187 -10.688 1.00 0.58 H new ATOM 0 HB2 LYS A 14 -7.435 5.791 -9.799 1.00 0.70 H new ATOM 0 HB3 LYS A 14 -7.384 7.534 -9.974 1.00 0.70 H new ATOM 0 HG2 LYS A 14 -6.850 7.390 -12.326 1.00 1.72 H new ATOM 0 HG3 LYS A 14 -6.448 5.688 -12.211 1.00 1.72 H new ATOM 0 HD2 LYS A 14 -8.797 5.093 -11.791 1.00 2.35 H new ATOM 0 HD3 LYS A 14 -9.251 6.781 -11.658 1.00 2.35 H new ATOM 0 HE2 LYS A 14 -8.687 7.197 -14.004 1.00 3.63 H new ATOM 0 HE3 LYS A 14 -7.960 5.611 -14.168 1.00 3.63 H new ATOM 0 HZ1 LYS A 14 -10.437 6.156 -14.896 1.00 4.58 H new ATOM 0 HZ2 LYS A 14 -9.946 4.614 -14.381 1.00 4.58 H new ATOM 0 HZ3 LYS A 14 -10.737 5.658 -13.300 1.00 4.58 H new ATOM 255 N HIS A 15 -4.396 6.616 -7.715 1.00 0.54 N ATOM 256 CA HIS A 15 -4.030 7.158 -6.414 1.00 0.70 C ATOM 257 C HIS A 15 -2.500 7.305 -6.319 1.00 0.89 C ATOM 258 O HIS A 15 -1.920 7.397 -5.243 1.00 2.26 O ATOM 259 CB HIS A 15 -4.666 6.269 -5.339 1.00 0.99 C ATOM 260 CG HIS A 15 -6.162 6.453 -5.221 1.00 0.87 C ATOM 261 ND1 HIS A 15 -6.826 7.606 -4.847 1.00 1.07 N ATOM 262 CD2 HIS A 15 -7.111 5.496 -5.454 1.00 0.89 C ATOM 263 CE1 HIS A 15 -8.144 7.334 -4.873 1.00 1.12 C ATOM 264 NE2 HIS A 15 -8.366 6.064 -5.236 1.00 0.96 N ATOM 0 H HIS A 15 -3.996 5.696 -7.898 1.00 0.54 H new ATOM 0 HA HIS A 15 -4.415 8.166 -6.260 1.00 0.70 H new ATOM 0 HB2 HIS A 15 -4.452 5.225 -5.567 1.00 0.99 H new ATOM 0 HB3 HIS A 15 -4.203 6.486 -4.377 1.00 0.99 H new ATOM 0 HD2 HIS A 15 -6.921 4.476 -5.755 1.00 0.89 H new ATOM 0 HE1 HIS A 15 -8.920 8.046 -4.633 1.00 1.12 H new ATOM 0 HE2 HIS A 15 -9.271 5.604 -5.333 1.00 0.96 H new ATOM 272 N ASN A 16 -1.809 7.350 -7.461 1.00 1.22 N ATOM 273 CA ASN A 16 -0.357 7.526 -7.530 1.00 1.25 C ATOM 274 C ASN A 16 0.039 8.998 -7.373 1.00 1.18 C ATOM 275 O ASN A 16 0.728 9.559 -8.219 1.00 1.72 O ATOM 276 CB ASN A 16 0.214 6.919 -8.828 1.00 1.43 C ATOM 277 CG ASN A 16 -0.525 7.377 -10.081 1.00 1.99 C ATOM 278 OD1 ASN A 16 -0.165 8.337 -10.747 1.00 3.04 O ATOM 279 ND2 ASN A 16 -1.590 6.663 -10.416 1.00 2.23 N ATOM 0 H ASN A 16 -2.250 7.264 -8.377 1.00 1.22 H new ATOM 0 HA ASN A 16 0.083 6.985 -6.692 1.00 1.25 H new ATOM 0 HB2 ASN A 16 1.266 7.189 -8.916 1.00 1.43 H new ATOM 0 HB3 ASN A 16 0.168 5.832 -8.764 1.00 1.43 H new ATOM 0 HD21 ASN A 16 -2.129 6.910 -11.246 1.00 2.23 H new ATOM 0 HD22 ASN A 16 -1.870 5.866 -9.844 1.00 2.23 H new ATOM 286 N HIS A 17 -0.356 9.637 -6.270 1.00 0.81 N ATOM 287 CA HIS A 17 -0.072 11.046 -6.048 1.00 0.93 C ATOM 288 C HIS A 17 0.475 11.248 -4.638 1.00 1.12 C ATOM 289 O HIS A 17 0.283 10.404 -3.763 1.00 2.25 O ATOM 290 CB HIS A 17 -1.349 11.868 -6.260 1.00 1.12 C ATOM 291 CG HIS A 17 -1.984 11.649 -7.611 1.00 1.29 C ATOM 292 ND1 HIS A 17 -1.572 12.205 -8.802 1.00 2.45 N ATOM 293 CD2 HIS A 17 -3.049 10.832 -7.879 1.00 1.30 C ATOM 294 CE1 HIS A 17 -2.377 11.725 -9.767 1.00 3.14 C ATOM 295 NE2 HIS A 17 -3.291 10.888 -9.252 1.00 2.38 N ATOM 0 H HIS A 17 -0.877 9.192 -5.514 1.00 0.81 H new ATOM 0 HA HIS A 17 0.681 11.384 -6.760 1.00 0.93 H new ATOM 0 HB2 HIS A 17 -2.069 11.614 -5.482 1.00 1.12 H new ATOM 0 HB3 HIS A 17 -1.115 12.926 -6.144 1.00 1.12 H new ATOM 0 HD2 HIS A 17 -3.602 10.249 -7.158 1.00 1.30 H new ATOM 0 HE1 HIS A 17 -2.298 11.979 -10.814 1.00 3.14 H new ATOM 0 HE2 HIS A 17 -4.020 10.390 -9.764 1.00 2.38 H new ATOM 303 N SER A 18 1.060 12.420 -4.378 1.00 0.98 N ATOM 304 CA SER A 18 1.572 12.811 -3.064 1.00 1.07 C ATOM 305 C SER A 18 0.461 13.089 -2.038 1.00 0.99 C ATOM 306 O SER A 18 0.714 13.691 -0.995 1.00 1.73 O ATOM 307 CB SER A 18 2.494 14.029 -3.228 1.00 1.34 C ATOM 308 OG SER A 18 3.814 13.605 -3.498 1.00 2.50 O ATOM 0 H SER A 18 1.193 13.138 -5.090 1.00 0.98 H new ATOM 0 HA SER A 18 2.135 11.969 -2.662 1.00 1.07 H new ATOM 0 HB2 SER A 18 2.134 14.661 -4.039 1.00 1.34 H new ATOM 0 HB3 SER A 18 2.476 14.633 -2.321 1.00 1.34 H new ATOM 0 HG SER A 18 4.394 14.388 -3.603 1.00 2.50 H new ATOM 314 N LYS A 19 -0.788 12.702 -2.305 1.00 0.89 N ATOM 315 CA LYS A 19 -1.894 12.913 -1.377 1.00 0.89 C ATOM 316 C LYS A 19 -2.850 11.713 -1.340 1.00 0.91 C ATOM 317 O LYS A 19 -3.915 11.813 -0.741 1.00 1.44 O ATOM 318 CB LYS A 19 -2.605 14.220 -1.761 1.00 1.18 C ATOM 319 CG LYS A 19 -3.221 14.949 -0.555 1.00 2.00 C ATOM 320 CD LYS A 19 -2.497 16.252 -0.156 1.00 2.91 C ATOM 321 CE LYS A 19 -1.649 16.102 1.114 1.00 4.49 C ATOM 322 NZ LYS A 19 -0.341 15.459 0.869 1.00 5.83 N ATOM 0 H LYS A 19 -1.058 12.234 -3.170 1.00 0.89 H new ATOM 0 HA LYS A 19 -1.508 13.002 -0.362 1.00 0.89 H new ATOM 0 HB2 LYS A 19 -1.893 14.883 -2.254 1.00 1.18 H new ATOM 0 HB3 LYS A 19 -3.390 14.000 -2.485 1.00 1.18 H new ATOM 0 HG2 LYS A 19 -4.262 15.181 -0.780 1.00 2.00 H new ATOM 0 HG3 LYS A 19 -3.223 14.273 0.300 1.00 2.00 H new ATOM 0 HD2 LYS A 19 -1.857 16.572 -0.978 1.00 2.91 H new ATOM 0 HD3 LYS A 19 -3.235 17.039 -0.002 1.00 2.91 H new ATOM 0 HE2 LYS A 19 -1.486 17.087 1.552 1.00 4.49 H new ATOM 0 HE3 LYS A 19 -2.204 15.515 1.846 1.00 4.49 H new ATOM 0 HZ1 LYS A 19 -0.070 14.895 1.700 1.00 5.83 H new ATOM 0 HZ2 LYS A 19 -0.409 14.839 0.037 1.00 5.83 H new ATOM 0 HZ3 LYS A 19 0.379 16.190 0.697 1.00 5.83 H new ATOM 336 N SER A 20 -2.478 10.598 -1.975 1.00 0.67 N ATOM 337 CA SER A 20 -3.248 9.366 -1.970 1.00 0.69 C ATOM 338 C SER A 20 -2.327 8.166 -2.147 1.00 0.75 C ATOM 339 O SER A 20 -2.792 7.169 -2.664 1.00 1.75 O ATOM 340 CB SER A 20 -4.289 9.395 -3.103 1.00 0.95 C ATOM 341 OG SER A 20 -5.466 10.076 -2.730 1.00 1.48 O ATOM 0 H SER A 20 -1.615 10.532 -2.515 1.00 0.67 H new ATOM 0 HA SER A 20 -3.761 9.278 -1.012 1.00 0.69 H new ATOM 0 HB2 SER A 20 -3.856 9.876 -3.980 1.00 0.95 H new ATOM 0 HB3 SER A 20 -4.538 8.374 -3.391 1.00 0.95 H new ATOM 0 HG SER A 20 -5.256 10.736 -2.036 1.00 1.48 H new ATOM 347 N THR A 21 -1.045 8.237 -1.777 1.00 0.48 N ATOM 348 CA THR A 21 -0.072 7.161 -1.919 1.00 0.36 C ATOM 349 C THR A 21 -0.687 5.807 -1.606 1.00 0.34 C ATOM 350 O THR A 21 -0.773 5.405 -0.450 1.00 0.38 O ATOM 351 CB THR A 21 1.115 7.442 -0.999 1.00 0.33 C ATOM 352 OG1 THR A 21 1.678 8.681 -1.373 1.00 0.57 O ATOM 353 CG2 THR A 21 2.179 6.344 -1.053 1.00 0.34 C ATOM 0 H THR A 21 -0.647 9.076 -1.356 1.00 0.48 H new ATOM 0 HA THR A 21 0.266 7.125 -2.955 1.00 0.36 H new ATOM 0 HB THR A 21 0.753 7.469 0.029 1.00 0.33 H new ATOM 0 HG1 THR A 21 2.647 8.580 -1.483 1.00 0.57 H new ATOM 0 HG21 THR A 21 2.998 6.597 -0.380 1.00 0.34 H new ATOM 0 HG22 THR A 21 1.738 5.395 -0.747 1.00 0.34 H new ATOM 0 HG23 THR A 21 2.560 6.256 -2.070 1.00 0.34 H new ATOM 361 N TRP A 22 -1.131 5.111 -2.645 1.00 0.50 N ATOM 362 CA TRP A 22 -1.676 3.783 -2.516 1.00 0.48 C ATOM 363 C TRP A 22 -0.665 2.809 -3.036 1.00 0.46 C ATOM 364 O TRP A 22 0.376 3.216 -3.535 1.00 0.47 O ATOM 365 CB TRP A 22 -2.974 3.685 -3.303 1.00 0.54 C ATOM 366 CG TRP A 22 -4.163 4.168 -2.556 1.00 0.46 C ATOM 367 CD1 TRP A 22 -4.167 4.994 -1.489 1.00 0.45 C ATOM 368 CD2 TRP A 22 -5.544 3.818 -2.788 1.00 0.49 C ATOM 369 NE1 TRP A 22 -5.457 5.232 -1.084 1.00 0.47 N ATOM 370 CE2 TRP A 22 -6.355 4.538 -1.865 1.00 0.54 C ATOM 371 CE3 TRP A 22 -6.174 2.949 -3.695 1.00 0.58 C ATOM 372 CZ2 TRP A 22 -7.748 4.432 -1.877 1.00 0.73 C ATOM 373 CZ3 TRP A 22 -7.570 2.823 -3.712 1.00 0.75 C ATOM 374 CH2 TRP A 22 -8.343 3.581 -2.819 1.00 0.84 C ATOM 0 H TRP A 22 -1.119 5.462 -3.603 1.00 0.50 H new ATOM 0 HA TRP A 22 -1.895 3.557 -1.472 1.00 0.48 H new ATOM 0 HB2 TRP A 22 -2.875 4.261 -4.223 1.00 0.54 H new ATOM 0 HB3 TRP A 22 -3.135 2.647 -3.593 1.00 0.54 H new ATOM 0 HD1 TRP A 22 -3.285 5.407 -1.022 1.00 0.45 H new ATOM 0 HE1 TRP A 22 -5.716 5.841 -0.308 1.00 0.47 H new ATOM 0 HE3 TRP A 22 -5.577 2.372 -4.386 1.00 0.58 H new ATOM 0 HZ2 TRP A 22 -8.352 4.992 -1.178 1.00 0.73 H new ATOM 0 HZ3 TRP A 22 -8.047 2.148 -4.407 1.00 0.75 H new ATOM 0 HH2 TRP A 22 -9.420 3.507 -2.858 1.00 0.84 H new ATOM 385 N LEU A 23 -0.966 1.526 -2.913 1.00 0.49 N ATOM 386 CA LEU A 23 -0.171 0.442 -3.447 1.00 0.52 C ATOM 387 C LEU A 23 -0.947 -0.842 -3.206 1.00 0.55 C ATOM 388 O LEU A 23 -2.069 -0.809 -2.688 1.00 0.77 O ATOM 389 CB LEU A 23 1.241 0.472 -2.842 1.00 0.54 C ATOM 390 CG LEU A 23 1.276 0.635 -1.317 1.00 0.55 C ATOM 391 CD1 LEU A 23 0.990 -0.696 -0.644 1.00 0.62 C ATOM 392 CD2 LEU A 23 2.664 1.140 -0.912 1.00 0.62 C ATOM 0 H LEU A 23 -1.800 1.204 -2.421 1.00 0.49 H new ATOM 0 HA LEU A 23 -0.006 0.531 -4.521 1.00 0.52 H new ATOM 0 HB2 LEU A 23 1.756 -0.451 -3.108 1.00 0.54 H new ATOM 0 HB3 LEU A 23 1.800 1.291 -3.295 1.00 0.54 H new ATOM 0 HG LEU A 23 0.515 1.350 -1.003 1.00 0.55 H new ATOM 0 HD11 LEU A 23 1.017 -0.570 0.438 1.00 0.62 H new ATOM 0 HD12 LEU A 23 0.004 -1.051 -0.943 1.00 0.62 H new ATOM 0 HD13 LEU A 23 1.744 -1.424 -0.943 1.00 0.62 H new ATOM 0 HD21 LEU A 23 2.705 1.261 0.170 1.00 0.62 H new ATOM 0 HD22 LEU A 23 3.419 0.419 -1.226 1.00 0.62 H new ATOM 0 HD23 LEU A 23 2.857 2.099 -1.392 1.00 0.62 H new ATOM 404 N ILE A 24 -0.338 -1.970 -3.541 1.00 0.41 N ATOM 405 CA ILE A 24 -0.926 -3.272 -3.372 1.00 0.42 C ATOM 406 C ILE A 24 0.101 -4.017 -2.519 1.00 0.42 C ATOM 407 O ILE A 24 1.190 -4.327 -3.006 1.00 0.44 O ATOM 408 CB ILE A 24 -1.066 -3.951 -4.753 1.00 0.49 C ATOM 409 CG1 ILE A 24 -1.859 -3.124 -5.774 1.00 0.64 C ATOM 410 CG2 ILE A 24 -1.646 -5.363 -4.623 1.00 0.57 C ATOM 411 CD1 ILE A 24 -3.360 -3.075 -5.509 1.00 1.74 C ATOM 0 H ILE A 24 0.598 -1.996 -3.946 1.00 0.41 H new ATOM 0 HA ILE A 24 -1.917 -3.250 -2.918 1.00 0.42 H new ATOM 0 HB ILE A 24 -0.052 -4.022 -5.148 1.00 0.49 H new ATOM 0 HG12 ILE A 24 -1.469 -2.106 -5.781 1.00 0.64 H new ATOM 0 HG13 ILE A 24 -1.690 -3.537 -6.769 1.00 0.64 H new ATOM 0 HG21 ILE A 24 -1.732 -5.814 -5.612 1.00 0.57 H new ATOM 0 HG22 ILE A 24 -0.987 -5.971 -4.003 1.00 0.57 H new ATOM 0 HG23 ILE A 24 -2.632 -5.310 -4.161 1.00 0.57 H new ATOM 0 HD11 ILE A 24 -3.845 -2.471 -6.276 1.00 1.74 H new ATOM 0 HD12 ILE A 24 -3.767 -4.086 -5.532 1.00 1.74 H new ATOM 0 HD13 ILE A 24 -3.542 -2.633 -4.530 1.00 1.74 H new ATOM 423 N LEU A 25 -0.185 -4.250 -1.242 1.00 0.50 N ATOM 424 CA LEU A 25 0.632 -5.082 -0.386 1.00 0.53 C ATOM 425 C LEU A 25 -0.202 -6.296 -0.031 1.00 0.68 C ATOM 426 O LEU A 25 -0.987 -6.246 0.901 1.00 1.17 O ATOM 427 CB LEU A 25 1.066 -4.297 0.858 1.00 0.56 C ATOM 428 CG LEU A 25 2.396 -3.606 0.569 1.00 0.47 C ATOM 429 CD1 LEU A 25 2.632 -2.429 1.502 1.00 0.68 C ATOM 430 CD2 LEU A 25 3.528 -4.595 0.727 1.00 0.69 C ATOM 0 H LEU A 25 -1.002 -3.859 -0.773 1.00 0.50 H new ATOM 0 HA LEU A 25 1.548 -5.397 -0.885 1.00 0.53 H new ATOM 0 HB2 LEU A 25 0.308 -3.560 1.122 1.00 0.56 H new ATOM 0 HB3 LEU A 25 1.168 -4.968 1.711 1.00 0.56 H new ATOM 0 HG LEU A 25 2.359 -3.231 -0.454 1.00 0.47 H new ATOM 0 HD11 LEU A 25 3.589 -1.963 1.265 1.00 0.68 H new ATOM 0 HD12 LEU A 25 1.832 -1.699 1.377 1.00 0.68 H new ATOM 0 HD13 LEU A 25 2.645 -2.780 2.534 1.00 0.68 H new ATOM 0 HD21 LEU A 25 4.476 -4.099 0.520 1.00 0.69 H new ATOM 0 HD22 LEU A 25 3.535 -4.980 1.747 1.00 0.69 H new ATOM 0 HD23 LEU A 25 3.390 -5.420 0.028 1.00 0.69 H new ATOM 442 N HIS A 26 -0.061 -7.387 -0.773 1.00 0.51 N ATOM 443 CA HIS A 26 -0.689 -8.666 -0.463 1.00 0.62 C ATOM 444 C HIS A 26 -2.136 -8.673 -0.957 1.00 0.64 C ATOM 445 O HIS A 26 -3.065 -8.885 -0.179 1.00 1.23 O ATOM 446 CB HIS A 26 -0.581 -9.033 1.035 1.00 0.74 C ATOM 447 CG HIS A 26 0.775 -8.778 1.651 1.00 1.17 C ATOM 448 ND1 HIS A 26 1.935 -9.476 1.394 1.00 1.92 N ATOM 449 CD2 HIS A 26 1.075 -7.793 2.557 1.00 1.51 C ATOM 450 CE1 HIS A 26 2.910 -8.928 2.143 1.00 2.46 C ATOM 451 NE2 HIS A 26 2.437 -7.892 2.852 1.00 2.18 N ATOM 0 H HIS A 26 0.503 -7.409 -1.623 1.00 0.51 H new ATOM 0 HA HIS A 26 -0.142 -9.445 -0.994 1.00 0.62 H new ATOM 0 HB2 HIS A 26 -1.329 -8.466 1.589 1.00 0.74 H new ATOM 0 HB3 HIS A 26 -0.827 -10.088 1.155 1.00 0.74 H new ATOM 0 HD2 HIS A 26 0.384 -7.072 2.968 1.00 1.51 H new ATOM 0 HE1 HIS A 26 3.932 -9.275 2.170 1.00 2.46 H new ATOM 0 HE2 HIS A 26 2.968 -7.293 3.484 1.00 2.18 H new ATOM 459 N HIS A 27 -2.322 -8.555 -2.277 1.00 0.60 N ATOM 460 CA HIS A 27 -3.618 -8.455 -2.951 1.00 0.69 C ATOM 461 C HIS A 27 -4.684 -7.686 -2.165 1.00 0.62 C ATOM 462 O HIS A 27 -5.859 -8.057 -2.125 1.00 0.77 O ATOM 463 CB HIS A 27 -4.138 -9.878 -3.191 1.00 0.81 C ATOM 464 CG HIS A 27 -3.135 -10.911 -3.639 1.00 1.99 C ATOM 465 ND1 HIS A 27 -3.185 -12.250 -3.320 1.00 2.50 N ATOM 466 CD2 HIS A 27 -2.019 -10.705 -4.403 1.00 3.62 C ATOM 467 CE1 HIS A 27 -2.116 -12.838 -3.882 1.00 3.64 C ATOM 468 NE2 HIS A 27 -1.376 -11.937 -4.543 1.00 4.39 N ATOM 0 H HIS A 27 -1.539 -8.526 -2.930 1.00 0.60 H new ATOM 0 HA HIS A 27 -3.449 -7.898 -3.873 1.00 0.69 H new ATOM 0 HB2 HIS A 27 -4.597 -10.231 -2.267 1.00 0.81 H new ATOM 0 HB3 HIS A 27 -4.928 -9.827 -3.940 1.00 0.81 H new ATOM 0 HD2 HIS A 27 -1.695 -9.763 -4.821 1.00 3.62 H new ATOM 0 HE1 HIS A 27 -1.885 -13.891 -3.811 1.00 3.64 H new ATOM 0 HE2 HIS A 27 -0.510 -12.117 -5.051 1.00 4.39 H new ATOM 476 N LYS A 28 -4.267 -6.570 -1.581 1.00 0.53 N ATOM 477 CA LYS A 28 -5.112 -5.653 -0.847 1.00 0.50 C ATOM 478 C LYS A 28 -4.598 -4.266 -1.140 1.00 0.41 C ATOM 479 O LYS A 28 -3.441 -4.110 -1.521 1.00 0.47 O ATOM 480 CB LYS A 28 -4.986 -5.939 0.645 1.00 0.59 C ATOM 481 CG LYS A 28 -6.109 -6.834 1.159 1.00 0.92 C ATOM 482 CD LYS A 28 -5.532 -7.931 2.050 1.00 1.00 C ATOM 483 CE LYS A 28 -6.620 -8.961 2.328 1.00 1.60 C ATOM 484 NZ LYS A 28 -6.041 -10.317 2.375 1.00 2.44 N ATOM 0 H LYS A 28 -3.292 -6.272 -1.610 1.00 0.53 H new ATOM 0 HA LYS A 28 -6.158 -5.755 -1.135 1.00 0.50 H new ATOM 0 HB2 LYS A 28 -4.026 -6.416 0.842 1.00 0.59 H new ATOM 0 HB3 LYS A 28 -4.993 -4.998 1.195 1.00 0.59 H new ATOM 0 HG2 LYS A 28 -6.831 -6.240 1.719 1.00 0.92 H new ATOM 0 HG3 LYS A 28 -6.644 -7.279 0.320 1.00 0.92 H new ATOM 0 HD2 LYS A 28 -4.680 -8.404 1.562 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -5.168 -7.505 2.985 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -7.111 -8.735 3.274 1.00 1.60 H new ATOM 0 HE3 LYS A 28 -7.384 -8.911 1.552 1.00 1.60 H new ATOM 0 HZ1 LYS A 28 -6.793 -11.009 2.565 1.00 2.44 H new ATOM 0 HZ2 LYS A 28 -5.593 -10.535 1.462 1.00 2.44 H new ATOM 0 HZ3 LYS A 28 -5.328 -10.364 3.131 1.00 2.44 H new ATOM 498 N VAL A 29 -5.445 -3.271 -0.932 1.00 0.43 N ATOM 499 CA VAL A 29 -5.159 -1.913 -1.261 1.00 0.39 C ATOM 500 C VAL A 29 -4.845 -1.192 0.029 1.00 0.39 C ATOM 501 O VAL A 29 -5.614 -1.272 0.987 1.00 0.40 O ATOM 502 CB VAL A 29 -6.408 -1.296 -1.877 1.00 0.36 C ATOM 503 CG1 VAL A 29 -6.024 -0.392 -3.009 1.00 1.48 C ATOM 504 CG2 VAL A 29 -7.524 -2.246 -2.318 1.00 1.26 C ATOM 0 H VAL A 29 -6.368 -3.404 -0.519 1.00 0.43 H new ATOM 0 HA VAL A 29 -4.325 -1.841 -1.959 1.00 0.39 H new ATOM 0 HB VAL A 29 -6.858 -0.748 -1.049 1.00 0.36 H new ATOM 0 HG11 VAL A 29 -6.922 0.046 -3.445 1.00 1.48 H new ATOM 0 HG12 VAL A 29 -5.377 0.402 -2.637 1.00 1.48 H new ATOM 0 HG13 VAL A 29 -5.494 -0.966 -3.769 1.00 1.48 H new ATOM 0 HG21 VAL A 29 -8.348 -1.669 -2.737 1.00 1.26 H new ATOM 0 HG22 VAL A 29 -7.141 -2.932 -3.073 1.00 1.26 H new ATOM 0 HG23 VAL A 29 -7.879 -2.814 -1.458 1.00 1.26 H new ATOM 514 N TYR A 30 -3.730 -0.481 0.043 1.00 0.51 N ATOM 515 CA TYR A 30 -3.254 0.208 1.209 1.00 0.49 C ATOM 516 C TYR A 30 -3.193 1.688 0.894 1.00 0.46 C ATOM 517 O TYR A 30 -3.056 2.054 -0.270 1.00 0.57 O ATOM 518 CB TYR A 30 -1.866 -0.334 1.493 1.00 0.65 C ATOM 519 CG TYR A 30 -1.862 -1.711 2.112 1.00 0.72 C ATOM 520 CD1 TYR A 30 -2.313 -2.821 1.381 1.00 2.02 C ATOM 521 CD2 TYR A 30 -1.443 -1.880 3.438 1.00 1.67 C ATOM 522 CE1 TYR A 30 -2.387 -4.078 1.993 1.00 2.09 C ATOM 523 CE2 TYR A 30 -1.513 -3.141 4.040 1.00 1.66 C ATOM 524 CZ TYR A 30 -1.970 -4.259 3.324 1.00 0.90 C ATOM 525 OH TYR A 30 -2.000 -5.489 3.912 1.00 1.03 O ATOM 0 H TYR A 30 -3.128 -0.371 -0.773 1.00 0.51 H new ATOM 0 HA TYR A 30 -3.901 0.063 2.074 1.00 0.49 H new ATOM 0 HB2 TYR A 30 -1.300 -0.363 0.562 1.00 0.65 H new ATOM 0 HB3 TYR A 30 -1.347 0.355 2.160 1.00 0.65 H new ATOM 0 HD1 TYR A 30 -2.603 -2.706 0.347 1.00 2.02 H new ATOM 0 HD2 TYR A 30 -1.066 -1.036 3.996 1.00 1.67 H new ATOM 0 HE1 TYR A 30 -2.770 -4.920 1.435 1.00 2.09 H new ATOM 0 HE2 TYR A 30 -1.211 -3.256 5.071 1.00 1.66 H new ATOM 0 HH TYR A 30 -1.674 -5.419 4.833 1.00 1.03 H new ATOM 535 N ASP A 31 -3.209 2.514 1.935 1.00 0.38 N ATOM 536 CA ASP A 31 -2.976 3.940 1.848 1.00 0.34 C ATOM 537 C ASP A 31 -1.859 4.254 2.815 1.00 0.38 C ATOM 538 O ASP A 31 -2.029 4.166 4.030 1.00 0.53 O ATOM 539 CB ASP A 31 -4.219 4.747 2.208 1.00 0.43 C ATOM 540 CG ASP A 31 -3.941 6.243 2.037 1.00 0.54 C ATOM 541 OD1 ASP A 31 -3.158 6.804 2.841 1.00 1.82 O ATOM 542 OD2 ASP A 31 -4.476 6.805 1.056 1.00 1.43 O ATOM 0 H ASP A 31 -3.390 2.195 2.887 1.00 0.38 H new ATOM 0 HA ASP A 31 -2.718 4.211 0.824 1.00 0.34 H new ATOM 0 HB2 ASP A 31 -5.053 4.449 1.572 1.00 0.43 H new ATOM 0 HB3 ASP A 31 -4.512 4.539 3.237 1.00 0.43 H new ATOM 547 N LEU A 32 -0.687 4.552 2.270 1.00 0.41 N ATOM 548 CA LEU A 32 0.433 4.995 3.064 1.00 0.54 C ATOM 549 C LEU A 32 0.569 6.507 2.974 1.00 0.40 C ATOM 550 O LEU A 32 1.565 7.040 3.439 1.00 0.39 O ATOM 551 CB LEU A 32 1.727 4.312 2.627 1.00 0.84 C ATOM 552 CG LEU A 32 1.574 2.834 2.268 1.00 0.59 C ATOM 553 CD1 LEU A 32 2.968 2.233 2.149 1.00 0.77 C ATOM 554 CD2 LEU A 32 0.852 2.033 3.343 1.00 0.62 C ATOM 0 H LEU A 32 -0.494 4.491 1.270 1.00 0.41 H new ATOM 0 HA LEU A 32 0.247 4.717 4.101 1.00 0.54 H new ATOM 0 HB2 LEU A 32 2.129 4.843 1.764 1.00 0.84 H new ATOM 0 HB3 LEU A 32 2.460 4.404 3.428 1.00 0.84 H new ATOM 0 HG LEU A 32 0.995 2.785 1.346 1.00 0.59 H new ATOM 0 HD11 LEU A 32 2.888 1.177 1.893 1.00 0.77 H new ATOM 0 HD12 LEU A 32 3.524 2.754 1.369 1.00 0.77 H new ATOM 0 HD13 LEU A 32 3.492 2.337 3.099 1.00 0.77 H new ATOM 0 HD21 LEU A 32 0.774 0.992 3.030 1.00 0.62 H new ATOM 0 HD22 LEU A 32 1.411 2.091 4.277 1.00 0.62 H new ATOM 0 HD23 LEU A 32 -0.147 2.442 3.492 1.00 0.62 H new ATOM 566 N THR A 33 -0.397 7.223 2.400 1.00 0.42 N ATOM 567 CA THR A 33 -0.365 8.681 2.337 1.00 0.30 C ATOM 568 C THR A 33 -0.233 9.261 3.730 1.00 0.34 C ATOM 569 O THR A 33 0.587 10.148 3.957 1.00 0.44 O ATOM 570 CB THR A 33 -1.598 9.213 1.588 1.00 0.47 C ATOM 571 OG1 THR A 33 -1.133 9.918 0.458 1.00 1.09 O ATOM 572 CG2 THR A 33 -2.454 10.205 2.357 1.00 0.68 C ATOM 0 H THR A 33 -1.222 6.808 1.967 1.00 0.42 H new ATOM 0 HA THR A 33 0.510 9.002 1.772 1.00 0.30 H new ATOM 0 HB THR A 33 -2.214 8.338 1.380 1.00 0.47 H new ATOM 0 HG1 THR A 33 -1.146 10.880 0.644 1.00 1.09 H new ATOM 0 HG21 THR A 33 -3.296 10.516 1.738 1.00 0.68 H new ATOM 0 HG22 THR A 33 -2.827 9.735 3.267 1.00 0.68 H new ATOM 0 HG23 THR A 33 -1.854 11.077 2.619 1.00 0.68 H new ATOM 580 N LYS A 34 -1.017 8.756 4.680 1.00 0.55 N ATOM 581 CA LYS A 34 -0.964 9.292 6.030 1.00 0.72 C ATOM 582 C LYS A 34 0.184 8.653 6.813 1.00 0.70 C ATOM 583 O LYS A 34 0.398 8.999 7.968 1.00 0.91 O ATOM 584 CB LYS A 34 -2.345 9.144 6.691 1.00 0.95 C ATOM 585 CG LYS A 34 -2.709 10.366 7.545 1.00 1.36 C ATOM 586 CD LYS A 34 -2.517 10.104 9.045 1.00 1.32 C ATOM 587 CE LYS A 34 -2.681 11.390 9.859 1.00 1.92 C ATOM 588 NZ LYS A 34 -2.569 11.127 11.311 1.00 2.29 N ATOM 0 H LYS A 34 -1.681 7.994 4.542 1.00 0.55 H new ATOM 0 HA LYS A 34 -0.742 10.359 6.014 1.00 0.72 H new ATOM 0 HB2 LYS A 34 -3.102 9.002 5.920 1.00 0.95 H new ATOM 0 HB3 LYS A 34 -2.354 8.250 7.315 1.00 0.95 H new ATOM 0 HG2 LYS A 34 -2.093 11.214 7.244 1.00 1.36 H new ATOM 0 HG3 LYS A 34 -3.746 10.643 7.356 1.00 1.36 H new ATOM 0 HD2 LYS A 34 -3.241 9.362 9.383 1.00 1.32 H new ATOM 0 HD3 LYS A 34 -1.526 9.684 9.219 1.00 1.32 H new ATOM 0 HE2 LYS A 34 -1.922 12.112 9.559 1.00 1.92 H new ATOM 0 HE3 LYS A 34 -3.651 11.838 9.642 1.00 1.92 H new ATOM 0 HZ1 LYS A 34 -2.685 12.018 11.835 1.00 2.29 H new ATOM 0 HZ2 LYS A 34 -3.309 10.456 11.600 1.00 2.29 H new ATOM 0 HZ3 LYS A 34 -1.634 10.722 11.519 1.00 2.29 H new ATOM 602 N PHE A 35 0.929 7.740 6.183 1.00 0.48 N ATOM 603 CA PHE A 35 2.022 6.995 6.777 1.00 0.46 C ATOM 604 C PHE A 35 3.382 7.387 6.199 1.00 0.34 C ATOM 605 O PHE A 35 4.424 6.976 6.703 1.00 0.36 O ATOM 606 CB PHE A 35 1.790 5.512 6.523 1.00 0.50 C ATOM 607 CG PHE A 35 2.778 4.614 7.236 1.00 0.45 C ATOM 608 CD1 PHE A 35 2.925 4.690 8.632 1.00 1.88 C ATOM 609 CD2 PHE A 35 3.570 3.711 6.503 1.00 2.29 C ATOM 610 CE1 PHE A 35 3.894 3.912 9.288 1.00 1.94 C ATOM 611 CE2 PHE A 35 4.506 2.897 7.161 1.00 2.23 C ATOM 612 CZ PHE A 35 4.679 3.011 8.552 1.00 0.38 C ATOM 0 H PHE A 35 0.773 7.496 5.205 1.00 0.48 H new ATOM 0 HA PHE A 35 2.041 7.223 7.843 1.00 0.46 H new ATOM 0 HB2 PHE A 35 0.780 5.251 6.840 1.00 0.50 H new ATOM 0 HB3 PHE A 35 1.847 5.322 5.451 1.00 0.50 H new ATOM 0 HD1 PHE A 35 2.290 5.350 9.204 1.00 1.88 H new ATOM 0 HD2 PHE A 35 3.458 3.644 5.431 1.00 2.29 H new ATOM 0 HE1 PHE A 35 4.034 4.007 10.355 1.00 1.94 H new ATOM 0 HE2 PHE A 35 5.092 2.184 6.600 1.00 2.23 H new ATOM 0 HZ PHE A 35 5.417 2.404 9.055 1.00 0.38 H new ATOM 622 N LEU A 36 3.391 8.181 5.135 1.00 0.28 N ATOM 623 CA LEU A 36 4.615 8.701 4.537 1.00 0.40 C ATOM 624 C LEU A 36 5.486 9.359 5.602 1.00 0.59 C ATOM 625 O LEU A 36 6.669 9.052 5.710 1.00 0.62 O ATOM 626 CB LEU A 36 4.208 9.743 3.465 1.00 0.48 C ATOM 627 CG LEU A 36 3.776 9.208 2.099 1.00 0.55 C ATOM 628 CD1 LEU A 36 3.699 10.347 1.086 1.00 1.12 C ATOM 629 CD2 LEU A 36 4.771 8.186 1.600 1.00 0.72 C ATOM 0 H LEU A 36 2.542 8.485 4.659 1.00 0.28 H new ATOM 0 HA LEU A 36 5.190 7.892 4.086 1.00 0.40 H new ATOM 0 HB2 LEU A 36 3.390 10.340 3.868 1.00 0.48 H new ATOM 0 HB3 LEU A 36 5.050 10.418 3.313 1.00 0.48 H new ATOM 0 HG LEU A 36 2.795 8.746 2.210 1.00 0.55 H new ATOM 0 HD11 LEU A 36 3.390 9.953 0.118 1.00 1.12 H new ATOM 0 HD12 LEU A 36 2.973 11.087 1.425 1.00 1.12 H new ATOM 0 HD13 LEU A 36 4.678 10.816 0.991 1.00 1.12 H new ATOM 0 HD21 LEU A 36 4.452 7.813 0.627 1.00 0.72 H new ATOM 0 HD22 LEU A 36 5.753 8.650 1.507 1.00 0.72 H new ATOM 0 HD23 LEU A 36 4.826 7.357 2.306 1.00 0.72 H new ATOM 641 N GLU A 37 4.896 10.219 6.431 1.00 0.94 N ATOM 642 CA GLU A 37 5.617 10.923 7.487 1.00 1.18 C ATOM 643 C GLU A 37 5.591 10.135 8.811 1.00 1.16 C ATOM 644 O GLU A 37 5.731 10.715 9.883 1.00 1.58 O ATOM 645 CB GLU A 37 5.036 12.340 7.631 1.00 1.46 C ATOM 646 CG GLU A 37 5.266 13.195 6.373 1.00 1.51 C ATOM 647 CD GLU A 37 6.748 13.432 6.064 1.00 1.97 C ATOM 648 OE1 GLU A 37 7.559 13.363 7.013 1.00 3.25 O ATOM 649 OE2 GLU A 37 7.044 13.702 4.879 1.00 2.58 O ATOM 0 H GLU A 37 3.903 10.447 6.388 1.00 0.94 H new ATOM 0 HA GLU A 37 6.669 11.009 7.215 1.00 1.18 H new ATOM 0 HB2 GLU A 37 3.967 12.273 7.832 1.00 1.46 H new ATOM 0 HB3 GLU A 37 5.492 12.832 8.490 1.00 1.46 H new ATOM 0 HG2 GLU A 37 4.798 12.706 5.519 1.00 1.51 H new ATOM 0 HG3 GLU A 37 4.770 14.157 6.500 1.00 1.51 H new ATOM 656 N GLU A 38 5.387 8.816 8.756 1.00 0.88 N ATOM 657 CA GLU A 38 5.296 7.939 9.926 1.00 0.94 C ATOM 658 C GLU A 38 6.247 6.737 9.875 1.00 0.80 C ATOM 659 O GLU A 38 6.601 6.200 10.924 1.00 0.91 O ATOM 660 CB GLU A 38 3.881 7.375 10.010 1.00 1.26 C ATOM 661 CG GLU A 38 2.762 8.303 10.491 1.00 1.64 C ATOM 662 CD GLU A 38 2.500 8.178 11.994 1.00 1.26 C ATOM 663 OE1 GLU A 38 2.248 7.035 12.438 1.00 2.37 O ATOM 664 OE2 GLU A 38 2.490 9.229 12.672 1.00 1.77 O ATOM 0 H GLU A 38 5.278 8.316 7.874 1.00 0.88 H new ATOM 0 HA GLU A 38 5.567 8.553 10.785 1.00 0.94 H new ATOM 0 HB2 GLU A 38 3.608 7.009 9.020 1.00 1.26 H new ATOM 0 HB3 GLU A 38 3.905 6.510 10.673 1.00 1.26 H new ATOM 0 HG2 GLU A 38 3.024 9.335 10.256 1.00 1.64 H new ATOM 0 HG3 GLU A 38 1.846 8.075 9.946 1.00 1.64 H new ATOM 671 N HIS A 39 6.653 6.295 8.682 1.00 0.74 N ATOM 672 CA HIS A 39 7.603 5.197 8.494 1.00 0.68 C ATOM 673 C HIS A 39 8.927 5.609 9.168 1.00 0.72 C ATOM 674 O HIS A 39 9.161 6.798 9.386 1.00 1.39 O ATOM 675 CB HIS A 39 7.766 4.960 6.981 1.00 0.76 C ATOM 676 CG HIS A 39 8.068 3.582 6.396 1.00 0.46 C ATOM 677 ND1 HIS A 39 8.661 3.415 5.174 1.00 0.52 N ATOM 678 CD2 HIS A 39 7.792 2.319 6.863 1.00 0.46 C ATOM 679 CE1 HIS A 39 8.780 2.128 4.896 1.00 0.58 C ATOM 680 NE2 HIS A 39 8.274 1.410 5.893 1.00 0.37 N ATOM 0 H HIS A 39 6.324 6.698 7.804 1.00 0.74 H new ATOM 0 HA HIS A 39 7.262 4.265 8.944 1.00 0.68 H new ATOM 0 HB2 HIS A 39 6.845 5.304 6.510 1.00 0.76 H new ATOM 0 HB3 HIS A 39 8.563 5.623 6.645 1.00 0.76 H new ATOM 0 HD1 HIS A 39 8.967 4.174 4.565 1.00 0.52 H new ATOM 0 HD2 HIS A 39 7.301 2.069 7.792 1.00 0.46 H new ATOM 0 HE1 HIS A 39 9.221 1.723 3.997 1.00 0.58 H new ATOM 688 N PRO A 40 9.817 4.669 9.504 1.00 0.75 N ATOM 689 CA PRO A 40 10.995 4.970 10.304 1.00 0.80 C ATOM 690 C PRO A 40 12.035 5.722 9.486 1.00 1.83 C ATOM 691 O PRO A 40 12.770 6.555 10.009 1.00 3.76 O ATOM 692 CB PRO A 40 11.543 3.619 10.756 1.00 1.25 C ATOM 693 CG PRO A 40 10.937 2.602 9.793 1.00 2.10 C ATOM 694 CD PRO A 40 9.781 3.290 9.089 1.00 1.74 C ATOM 0 HA PRO A 40 10.746 5.610 11.151 1.00 0.80 H new ATOM 0 HB2 PRO A 40 12.632 3.601 10.714 1.00 1.25 H new ATOM 0 HB3 PRO A 40 11.260 3.404 11.786 1.00 1.25 H new ATOM 0 HG2 PRO A 40 11.681 2.263 9.072 1.00 2.10 H new ATOM 0 HG3 PRO A 40 10.590 1.720 10.332 1.00 2.10 H new ATOM 0 HD2 PRO A 40 9.880 3.207 8.007 1.00 1.74 H new ATOM 0 HD3 PRO A 40 8.831 2.828 9.358 1.00 1.74 H new ATOM 702 N GLY A 41 12.089 5.427 8.188 1.00 0.77 N ATOM 703 CA GLY A 41 13.010 6.078 7.285 1.00 1.66 C ATOM 704 C GLY A 41 12.624 5.899 5.823 1.00 0.72 C ATOM 705 O GLY A 41 13.459 6.165 4.964 1.00 0.93 O ATOM 0 H GLY A 41 11.493 4.730 7.743 1.00 0.77 H new ATOM 0 HA2 GLY A 41 13.050 7.142 7.518 1.00 1.66 H new ATOM 0 HA3 GLY A 41 14.012 5.679 7.444 1.00 1.66 H new ATOM 709 N GLY A 42 11.399 5.450 5.504 1.00 0.67 N ATOM 710 CA GLY A 42 10.985 5.405 4.116 1.00 1.06 C ATOM 711 C GLY A 42 9.738 6.246 3.901 1.00 0.74 C ATOM 712 O GLY A 42 8.672 5.982 4.423 1.00 1.22 O ATOM 0 H GLY A 42 10.704 5.124 6.176 1.00 0.67 H new ATOM 0 HA2 GLY A 42 11.790 5.770 3.479 1.00 1.06 H new ATOM 0 HA3 GLY A 42 10.789 4.374 3.823 1.00 1.06 H new ATOM 716 N GLU A 43 9.834 7.245 3.064 1.00 0.56 N ATOM 717 CA GLU A 43 8.638 7.933 2.602 1.00 0.50 C ATOM 718 C GLU A 43 8.531 7.708 1.095 1.00 0.49 C ATOM 719 O GLU A 43 7.524 7.260 0.553 1.00 0.48 O ATOM 720 CB GLU A 43 8.723 9.383 3.089 1.00 0.70 C ATOM 721 CG GLU A 43 9.642 10.318 2.290 1.00 1.05 C ATOM 722 CD GLU A 43 9.032 10.760 0.954 1.00 2.04 C ATOM 723 OE1 GLU A 43 7.786 10.801 0.856 1.00 3.12 O ATOM 724 OE2 GLU A 43 9.829 10.999 0.021 1.00 3.13 O ATOM 0 H GLU A 43 10.711 7.604 2.687 1.00 0.56 H new ATOM 0 HA GLU A 43 7.701 7.554 3.010 1.00 0.50 H new ATOM 0 HB2 GLU A 43 7.718 9.805 3.083 1.00 0.70 H new ATOM 0 HB3 GLU A 43 9.060 9.376 4.126 1.00 0.70 H new ATOM 0 HG2 GLU A 43 9.865 11.200 2.891 1.00 1.05 H new ATOM 0 HG3 GLU A 43 10.589 9.813 2.101 1.00 1.05 H new ATOM 731 N GLU A 44 9.670 7.881 0.443 1.00 0.53 N ATOM 732 CA GLU A 44 9.786 7.863 -1.010 1.00 0.55 C ATOM 733 C GLU A 44 9.541 6.460 -1.502 1.00 0.52 C ATOM 734 O GLU A 44 8.897 6.289 -2.523 1.00 0.50 O ATOM 735 CB GLU A 44 11.167 8.304 -1.502 1.00 0.68 C ATOM 736 CG GLU A 44 11.235 8.370 -3.042 1.00 1.19 C ATOM 737 CD GLU A 44 12.677 8.447 -3.542 1.00 1.99 C ATOM 738 OE1 GLU A 44 13.293 7.365 -3.659 1.00 3.22 O ATOM 739 OE2 GLU A 44 13.141 9.577 -3.811 1.00 2.60 O ATOM 0 H GLU A 44 10.559 8.041 0.917 1.00 0.53 H new ATOM 0 HA GLU A 44 9.050 8.566 -1.399 1.00 0.55 H new ATOM 0 HB2 GLU A 44 11.405 9.283 -1.086 1.00 0.68 H new ATOM 0 HB3 GLU A 44 11.922 7.609 -1.135 1.00 0.68 H new ATOM 0 HG2 GLU A 44 10.750 7.491 -3.466 1.00 1.19 H new ATOM 0 HG3 GLU A 44 10.681 9.240 -3.394 1.00 1.19 H new ATOM 746 N VAL A 45 10.008 5.445 -0.772 1.00 0.54 N ATOM 747 CA VAL A 45 9.746 4.069 -1.135 1.00 0.54 C ATOM 748 C VAL A 45 8.245 3.850 -1.252 1.00 0.49 C ATOM 749 O VAL A 45 7.804 3.132 -2.151 1.00 0.52 O ATOM 750 CB VAL A 45 10.394 3.117 -0.125 1.00 0.61 C ATOM 751 CG1 VAL A 45 11.899 3.033 -0.386 1.00 0.96 C ATOM 752 CG2 VAL A 45 10.161 3.526 1.333 1.00 1.05 C ATOM 0 H VAL A 45 10.569 5.560 0.072 1.00 0.54 H new ATOM 0 HA VAL A 45 10.192 3.853 -2.106 1.00 0.54 H new ATOM 0 HB VAL A 45 9.918 2.147 -0.267 1.00 0.61 H new ATOM 0 HG11 VAL A 45 12.356 2.355 0.335 1.00 0.96 H new ATOM 0 HG12 VAL A 45 12.073 2.661 -1.396 1.00 0.96 H new ATOM 0 HG13 VAL A 45 12.342 4.024 -0.283 1.00 0.96 H new ATOM 0 HG21 VAL A 45 10.647 2.809 1.994 1.00 1.05 H new ATOM 0 HG22 VAL A 45 10.579 4.518 1.504 1.00 1.05 H new ATOM 0 HG23 VAL A 45 9.091 3.543 1.540 1.00 1.05 H new ATOM 762 N LEU A 46 7.436 4.513 -0.413 1.00 0.49 N ATOM 763 CA LEU A 46 6.008 4.299 -0.539 1.00 0.47 C ATOM 764 C LEU A 46 5.484 4.901 -1.853 1.00 0.43 C ATOM 765 O LEU A 46 4.497 4.419 -2.405 1.00 0.48 O ATOM 766 CB LEU A 46 5.328 4.891 0.693 1.00 0.48 C ATOM 767 CG LEU A 46 6.041 4.546 2.022 1.00 0.47 C ATOM 768 CD1 LEU A 46 5.195 4.887 3.251 1.00 0.65 C ATOM 769 CD2 LEU A 46 6.499 3.089 2.141 1.00 0.59 C ATOM 0 H LEU A 46 7.732 5.163 0.316 1.00 0.49 H new ATOM 0 HA LEU A 46 5.779 3.234 -0.584 1.00 0.47 H new ATOM 0 HB2 LEU A 46 5.282 5.975 0.586 1.00 0.48 H new ATOM 0 HB3 LEU A 46 4.300 4.531 0.738 1.00 0.48 H new ATOM 0 HG LEU A 46 6.931 5.175 1.995 1.00 0.47 H new ATOM 0 HD11 LEU A 46 5.744 4.624 4.155 1.00 0.65 H new ATOM 0 HD12 LEU A 46 4.976 5.955 3.257 1.00 0.65 H new ATOM 0 HD13 LEU A 46 4.261 4.325 3.217 1.00 0.65 H new ATOM 0 HD21 LEU A 46 6.988 2.939 3.104 1.00 0.59 H new ATOM 0 HD22 LEU A 46 5.635 2.429 2.066 1.00 0.59 H new ATOM 0 HD23 LEU A 46 7.200 2.861 1.338 1.00 0.59 H new ATOM 781 N ARG A 47 6.160 5.922 -2.399 1.00 0.40 N ATOM 782 CA ARG A 47 5.827 6.506 -3.694 1.00 0.42 C ATOM 783 C ARG A 47 6.483 5.772 -4.871 1.00 0.46 C ATOM 784 O ARG A 47 5.906 5.744 -5.952 1.00 0.48 O ATOM 785 CB ARG A 47 6.228 7.988 -3.688 1.00 0.50 C ATOM 786 CG ARG A 47 5.937 8.670 -5.030 1.00 1.20 C ATOM 787 CD ARG A 47 6.486 10.099 -5.047 1.00 1.40 C ATOM 788 NE ARG A 47 6.543 10.617 -6.423 1.00 2.16 N ATOM 789 CZ ARG A 47 7.429 10.232 -7.355 1.00 2.99 C ATOM 790 NH1 ARG A 47 8.397 9.363 -7.055 1.00 3.63 N ATOM 791 NH2 ARG A 47 7.338 10.717 -8.594 1.00 3.95 N ATOM 0 H ARG A 47 6.959 6.365 -1.946 1.00 0.40 H new ATOM 0 HA ARG A 47 4.752 6.404 -3.840 1.00 0.42 H new ATOM 0 HB2 ARG A 47 5.689 8.506 -2.894 1.00 0.50 H new ATOM 0 HB3 ARG A 47 7.291 8.075 -3.461 1.00 0.50 H new ATOM 0 HG2 ARG A 47 6.385 8.094 -5.840 1.00 1.20 H new ATOM 0 HG3 ARG A 47 4.862 8.687 -5.208 1.00 1.20 H new ATOM 0 HD2 ARG A 47 5.854 10.744 -4.436 1.00 1.40 H new ATOM 0 HD3 ARG A 47 7.482 10.117 -4.605 1.00 1.40 H new ATOM 0 HE ARG A 47 5.857 11.323 -6.689 1.00 2.16 H new ATOM 0 HH11 ARG A 47 8.468 8.985 -6.110 1.00 3.63 H new ATOM 0 HH12 ARG A 47 9.065 9.077 -7.771 1.00 3.63 H new ATOM 0 HH21 ARG A 47 6.597 11.378 -8.830 1.00 3.95 H new ATOM 0 HH22 ARG A 47 8.009 10.427 -9.306 1.00 3.95 H new ATOM 805 N GLU A 48 7.653 5.162 -4.710 1.00 0.51 N ATOM 806 CA GLU A 48 8.372 4.484 -5.791 1.00 0.61 C ATOM 807 C GLU A 48 7.623 3.221 -6.212 1.00 0.60 C ATOM 808 O GLU A 48 7.881 2.664 -7.274 1.00 0.75 O ATOM 809 CB GLU A 48 9.799 4.144 -5.323 1.00 0.72 C ATOM 810 CG GLU A 48 10.842 5.161 -5.811 1.00 0.96 C ATOM 811 CD GLU A 48 11.720 4.569 -6.918 1.00 1.19 C ATOM 812 OE1 GLU A 48 12.609 3.755 -6.576 1.00 1.78 O ATOM 813 OE2 GLU A 48 11.475 4.926 -8.092 1.00 2.37 O ATOM 0 H GLU A 48 8.138 5.122 -3.813 1.00 0.51 H new ATOM 0 HA GLU A 48 8.434 5.144 -6.656 1.00 0.61 H new ATOM 0 HB2 GLU A 48 9.820 4.103 -4.234 1.00 0.72 H new ATOM 0 HB3 GLU A 48 10.069 3.152 -5.684 1.00 0.72 H new ATOM 0 HG2 GLU A 48 10.338 6.053 -6.182 1.00 0.96 H new ATOM 0 HG3 GLU A 48 11.468 5.473 -4.975 1.00 0.96 H new ATOM 820 N GLN A 49 6.664 2.793 -5.395 1.00 0.52 N ATOM 821 CA GLN A 49 5.817 1.645 -5.649 1.00 0.54 C ATOM 822 C GLN A 49 4.346 2.047 -5.592 1.00 0.53 C ATOM 823 O GLN A 49 3.464 1.197 -5.493 1.00 0.52 O ATOM 824 CB GLN A 49 6.112 0.612 -4.577 1.00 0.54 C ATOM 825 CG GLN A 49 7.570 0.140 -4.592 1.00 0.59 C ATOM 826 CD GLN A 49 7.877 -0.775 -5.776 1.00 0.80 C ATOM 827 OE1 GLN A 49 6.989 -1.187 -6.512 1.00 1.51 O ATOM 828 NE2 GLN A 49 9.140 -1.122 -5.974 1.00 0.85 N ATOM 0 H GLN A 49 6.453 3.255 -4.511 1.00 0.52 H new ATOM 0 HA GLN A 49 6.017 1.240 -6.641 1.00 0.54 H new ATOM 0 HB2 GLN A 49 5.882 1.034 -3.599 1.00 0.54 H new ATOM 0 HB3 GLN A 49 5.455 -0.247 -4.716 1.00 0.54 H new ATOM 0 HG2 GLN A 49 8.229 1.008 -4.627 1.00 0.59 H new ATOM 0 HG3 GLN A 49 7.787 -0.388 -3.663 1.00 0.59 H new ATOM 0 HE21 GLN A 49 9.869 -0.771 -5.353 1.00 0.85 H new ATOM 0 HE22 GLN A 49 9.384 -1.740 -6.748 1.00 0.85 H new ATOM 837 N ALA A 50 4.077 3.351 -5.597 1.00 0.57 N ATOM 838 CA ALA A 50 2.725 3.874 -5.564 1.00 0.61 C ATOM 839 C ALA A 50 1.882 3.268 -6.685 1.00 0.51 C ATOM 840 O ALA A 50 2.339 3.121 -7.815 1.00 0.54 O ATOM 841 CB ALA A 50 2.718 5.398 -5.671 1.00 0.77 C ATOM 0 H ALA A 50 4.798 4.072 -5.624 1.00 0.57 H new ATOM 0 HA ALA A 50 2.289 3.595 -4.605 1.00 0.61 H new ATOM 0 HB1 ALA A 50 1.690 5.760 -5.643 1.00 0.77 H new ATOM 0 HB2 ALA A 50 3.275 5.824 -4.837 1.00 0.77 H new ATOM 0 HB3 ALA A 50 3.184 5.699 -6.609 1.00 0.77 H new ATOM 847 N GLY A 51 0.630 2.943 -6.367 1.00 0.47 N ATOM 848 CA GLY A 51 -0.289 2.238 -7.244 1.00 0.45 C ATOM 849 C GLY A 51 0.291 0.934 -7.800 1.00 0.47 C ATOM 850 O GLY A 51 -0.174 0.464 -8.836 1.00 0.54 O ATOM 0 H GLY A 51 0.219 3.173 -5.462 1.00 0.47 H new ATOM 0 HA2 GLY A 51 -1.206 2.017 -6.697 1.00 0.45 H new ATOM 0 HA3 GLY A 51 -0.562 2.890 -8.074 1.00 0.45 H new ATOM 854 N GLY A 52 1.301 0.360 -7.142 1.00 0.53 N ATOM 855 CA GLY A 52 2.077 -0.756 -7.641 1.00 0.59 C ATOM 856 C GLY A 52 2.250 -1.807 -6.557 1.00 0.51 C ATOM 857 O GLY A 52 1.845 -1.620 -5.410 1.00 0.52 O ATOM 0 H GLY A 52 1.603 0.675 -6.220 1.00 0.53 H new ATOM 0 HA2 GLY A 52 1.580 -1.195 -8.506 1.00 0.59 H new ATOM 0 HA3 GLY A 52 3.053 -0.407 -7.977 1.00 0.59 H new ATOM 861 N ASP A 53 2.822 -2.943 -6.943 1.00 0.50 N ATOM 862 CA ASP A 53 2.984 -4.083 -6.058 1.00 0.46 C ATOM 863 C ASP A 53 4.281 -3.947 -5.277 1.00 0.49 C ATOM 864 O ASP A 53 5.363 -4.180 -5.808 1.00 0.60 O ATOM 865 CB ASP A 53 2.949 -5.397 -6.836 1.00 0.48 C ATOM 866 CG ASP A 53 2.315 -6.452 -5.940 1.00 2.01 C ATOM 867 OD1 ASP A 53 2.929 -6.727 -4.885 1.00 3.34 O ATOM 868 OD2 ASP A 53 1.197 -6.900 -6.277 1.00 2.84 O ATOM 0 H ASP A 53 3.187 -3.096 -7.883 1.00 0.50 H new ATOM 0 HA ASP A 53 2.150 -4.099 -5.356 1.00 0.46 H new ATOM 0 HB2 ASP A 53 2.375 -5.281 -7.755 1.00 0.48 H new ATOM 0 HB3 ASP A 53 3.956 -5.697 -7.125 1.00 0.48 H new ATOM 873 N ALA A 54 4.184 -3.534 -4.017 1.00 0.51 N ATOM 874 CA ALA A 54 5.372 -3.372 -3.198 1.00 0.55 C ATOM 875 C ALA A 54 5.589 -4.577 -2.297 1.00 0.51 C ATOM 876 O ALA A 54 6.540 -4.575 -1.515 1.00 0.52 O ATOM 877 CB ALA A 54 5.239 -2.132 -2.333 1.00 0.63 C ATOM 0 H ALA A 54 3.306 -3.309 -3.549 1.00 0.51 H new ATOM 0 HA ALA A 54 6.226 -3.274 -3.868 1.00 0.55 H new ATOM 0 HB1 ALA A 54 6.134 -2.017 -1.722 1.00 0.63 H new ATOM 0 HB2 ALA A 54 5.120 -1.255 -2.970 1.00 0.63 H new ATOM 0 HB3 ALA A 54 4.368 -2.232 -1.686 1.00 0.63 H new ATOM 883 N THR A 55 4.714 -5.586 -2.361 1.00 0.52 N ATOM 884 CA THR A 55 4.855 -6.759 -1.520 1.00 0.59 C ATOM 885 C THR A 55 6.215 -7.399 -1.749 1.00 0.56 C ATOM 886 O THR A 55 6.778 -7.927 -0.801 1.00 0.59 O ATOM 887 CB THR A 55 3.686 -7.723 -1.787 1.00 0.75 C ATOM 888 OG1 THR A 55 2.646 -7.484 -0.872 1.00 1.52 O ATOM 889 CG2 THR A 55 4.031 -9.200 -1.692 1.00 0.95 C ATOM 0 H THR A 55 3.908 -5.606 -2.986 1.00 0.52 H new ATOM 0 HA THR A 55 4.811 -6.481 -0.467 1.00 0.59 H new ATOM 0 HB THR A 55 3.399 -7.519 -2.819 1.00 0.75 H new ATOM 0 HG1 THR A 55 2.491 -8.289 -0.335 1.00 1.52 H new ATOM 0 HG21 THR A 55 3.141 -9.795 -1.896 1.00 0.95 H new ATOM 0 HG22 THR A 55 4.804 -9.441 -2.422 1.00 0.95 H new ATOM 0 HG23 THR A 55 4.395 -9.425 -0.690 1.00 0.95 H new ATOM 897 N GLU A 56 6.768 -7.300 -2.960 1.00 0.57 N ATOM 898 CA GLU A 56 8.102 -7.805 -3.238 1.00 0.59 C ATOM 899 C GLU A 56 9.122 -7.157 -2.303 1.00 0.58 C ATOM 900 O GLU A 56 9.866 -7.871 -1.645 1.00 0.76 O ATOM 901 CB GLU A 56 8.455 -7.553 -4.707 1.00 0.66 C ATOM 902 CG GLU A 56 7.530 -8.353 -5.642 1.00 1.52 C ATOM 903 CD GLU A 56 8.293 -9.320 -6.551 1.00 2.32 C ATOM 904 OE1 GLU A 56 9.031 -10.164 -5.997 1.00 3.38 O ATOM 905 OE2 GLU A 56 8.104 -9.226 -7.785 1.00 2.85 O ATOM 0 H GLU A 56 6.306 -6.872 -3.762 1.00 0.57 H new ATOM 0 HA GLU A 56 8.125 -8.880 -3.059 1.00 0.59 H new ATOM 0 HB2 GLU A 56 8.369 -6.489 -4.928 1.00 0.66 H new ATOM 0 HB3 GLU A 56 9.492 -7.834 -4.889 1.00 0.66 H new ATOM 0 HG2 GLU A 56 6.814 -8.915 -5.042 1.00 1.52 H new ATOM 0 HG3 GLU A 56 6.956 -7.660 -6.257 1.00 1.52 H new ATOM 912 N ASN A 57 9.143 -5.824 -2.184 1.00 0.60 N ATOM 913 CA ASN A 57 10.100 -5.137 -1.325 1.00 0.66 C ATOM 914 C ASN A 57 9.830 -5.464 0.134 1.00 0.62 C ATOM 915 O ASN A 57 10.731 -5.877 0.858 1.00 0.65 O ATOM 916 CB ASN A 57 9.991 -3.622 -1.506 1.00 0.76 C ATOM 917 CG ASN A 57 10.673 -3.148 -2.775 1.00 0.97 C ATOM 918 OD1 ASN A 57 10.111 -3.229 -3.858 1.00 2.16 O ATOM 919 ND2 ASN A 57 11.888 -2.628 -2.665 1.00 1.62 N ATOM 0 H ASN A 57 8.502 -5.202 -2.677 1.00 0.60 H new ATOM 0 HA ASN A 57 11.099 -5.472 -1.604 1.00 0.66 H new ATOM 0 HB2 ASN A 57 8.940 -3.335 -1.531 1.00 0.76 H new ATOM 0 HB3 ASN A 57 10.437 -3.122 -0.647 1.00 0.76 H new ATOM 0 HD21 ASN A 57 12.373 -2.285 -3.494 1.00 1.62 H new ATOM 0 HD22 ASN A 57 12.337 -2.571 -1.751 1.00 1.62 H new ATOM 926 N PHE A 58 8.592 -5.231 0.569 1.00 0.61 N ATOM 927 CA PHE A 58 8.150 -5.608 1.921 1.00 0.55 C ATOM 928 C PHE A 58 8.685 -6.982 2.373 1.00 0.54 C ATOM 929 O PHE A 58 9.233 -7.081 3.470 1.00 0.59 O ATOM 930 CB PHE A 58 6.620 -5.549 2.008 1.00 0.61 C ATOM 931 CG PHE A 58 6.044 -5.588 3.418 1.00 0.67 C ATOM 932 CD1 PHE A 58 6.009 -6.786 4.159 1.00 1.81 C ATOM 933 CD2 PHE A 58 5.504 -4.419 3.983 1.00 1.61 C ATOM 934 CE1 PHE A 58 5.452 -6.805 5.451 1.00 1.91 C ATOM 935 CE2 PHE A 58 4.941 -4.437 5.272 1.00 1.78 C ATOM 936 CZ PHE A 58 4.919 -5.631 6.009 1.00 1.17 C ATOM 0 H PHE A 58 7.871 -4.781 0.005 1.00 0.61 H new ATOM 0 HA PHE A 58 8.576 -4.882 2.613 1.00 0.55 H new ATOM 0 HB2 PHE A 58 6.280 -4.635 1.520 1.00 0.61 H new ATOM 0 HB3 PHE A 58 6.208 -6.385 1.442 1.00 0.61 H new ATOM 0 HD1 PHE A 58 6.411 -7.693 3.733 1.00 1.81 H new ATOM 0 HD2 PHE A 58 5.522 -3.497 3.421 1.00 1.61 H new ATOM 0 HE1 PHE A 58 5.434 -7.725 6.016 1.00 1.91 H new ATOM 0 HE2 PHE A 58 4.526 -3.533 5.694 1.00 1.78 H new ATOM 0 HZ PHE A 58 4.494 -5.647 7.002 1.00 1.17 H new ATOM 946 N GLU A 59 8.527 -8.033 1.564 1.00 0.57 N ATOM 947 CA GLU A 59 8.936 -9.400 1.908 1.00 0.64 C ATOM 948 C GLU A 59 10.444 -9.591 1.762 1.00 0.67 C ATOM 949 O GLU A 59 11.056 -10.246 2.599 1.00 0.74 O ATOM 950 CB GLU A 59 8.218 -10.408 0.992 1.00 0.81 C ATOM 951 CG GLU A 59 7.061 -11.115 1.704 1.00 1.13 C ATOM 952 CD GLU A 59 7.563 -12.276 2.563 1.00 1.35 C ATOM 953 OE1 GLU A 59 7.895 -12.012 3.739 1.00 2.23 O ATOM 954 OE2 GLU A 59 7.584 -13.411 2.039 1.00 1.94 O ATOM 0 H GLU A 59 8.105 -7.959 0.638 1.00 0.57 H new ATOM 0 HA GLU A 59 8.663 -9.571 2.949 1.00 0.64 H new ATOM 0 HB2 GLU A 59 7.838 -9.890 0.112 1.00 0.81 H new ATOM 0 HB3 GLU A 59 8.934 -11.151 0.640 1.00 0.81 H new ATOM 0 HG2 GLU A 59 6.526 -10.401 2.330 1.00 1.13 H new ATOM 0 HG3 GLU A 59 6.350 -11.487 0.966 1.00 1.13 H new ATOM 961 N ASP A 60 11.050 -9.014 0.721 1.00 0.71 N ATOM 962 CA ASP A 60 12.484 -9.125 0.448 1.00 0.82 C ATOM 963 C ASP A 60 13.248 -8.651 1.674 1.00 0.80 C ATOM 964 O ASP A 60 14.241 -9.249 2.084 1.00 0.91 O ATOM 965 CB ASP A 60 12.894 -8.227 -0.739 1.00 0.89 C ATOM 966 CG ASP A 60 13.045 -8.946 -2.080 1.00 1.45 C ATOM 967 OD1 ASP A 60 13.178 -10.190 -2.072 1.00 2.36 O ATOM 968 OD2 ASP A 60 13.119 -8.217 -3.095 1.00 2.23 O ATOM 0 H ASP A 60 10.550 -8.449 0.035 1.00 0.71 H new ATOM 0 HA ASP A 60 12.711 -10.164 0.208 1.00 0.82 H new ATOM 0 HB2 ASP A 60 12.150 -7.438 -0.850 1.00 0.89 H new ATOM 0 HB3 ASP A 60 13.840 -7.742 -0.497 1.00 0.89 H new ATOM 973 N VAL A 61 12.773 -7.546 2.247 1.00 0.71 N ATOM 974 CA VAL A 61 13.341 -6.981 3.451 1.00 0.77 C ATOM 975 C VAL A 61 12.859 -7.691 4.689 1.00 0.56 C ATOM 976 O VAL A 61 13.604 -7.789 5.663 1.00 0.73 O ATOM 977 CB VAL A 61 13.124 -5.452 3.466 1.00 0.96 C ATOM 978 CG1 VAL A 61 13.738 -4.783 4.703 1.00 2.02 C ATOM 979 CG2 VAL A 61 13.679 -4.743 2.217 1.00 2.27 C ATOM 0 H VAL A 61 11.979 -7.021 1.880 1.00 0.71 H new ATOM 0 HA VAL A 61 14.419 -7.143 3.452 1.00 0.77 H new ATOM 0 HB VAL A 61 12.040 -5.339 3.484 1.00 0.96 H new ATOM 0 HG11 VAL A 61 13.557 -3.709 4.663 1.00 2.02 H new ATOM 0 HG12 VAL A 61 13.282 -5.195 5.603 1.00 2.02 H new ATOM 0 HG13 VAL A 61 14.812 -4.969 4.722 1.00 2.02 H new ATOM 0 HG21 VAL A 61 13.492 -3.672 2.294 1.00 2.27 H new ATOM 0 HG22 VAL A 61 14.752 -4.920 2.145 1.00 2.27 H new ATOM 0 HG23 VAL A 61 13.186 -5.134 1.327 1.00 2.27 H new ATOM 989 N GLY A 62 11.666 -8.265 4.641 1.00 0.45 N ATOM 990 CA GLY A 62 11.224 -9.179 5.661 1.00 0.60 C ATOM 991 C GLY A 62 10.269 -8.424 6.556 1.00 0.83 C ATOM 992 O GLY A 62 9.212 -8.945 6.904 1.00 2.26 O ATOM 0 H GLY A 62 10.988 -8.106 3.896 1.00 0.45 H new ATOM 0 HA2 GLY A 62 10.731 -10.043 5.216 1.00 0.60 H new ATOM 0 HA3 GLY A 62 12.072 -9.555 6.234 1.00 0.60 H new ATOM 996 N HIS A 63 10.636 -7.179 6.900 1.00 0.70 N ATOM 997 CA HIS A 63 9.945 -6.372 7.890 1.00 0.58 C ATOM 998 C HIS A 63 9.834 -7.121 9.225 1.00 0.78 C ATOM 999 O HIS A 63 10.350 -8.227 9.391 1.00 1.61 O ATOM 1000 CB HIS A 63 8.599 -5.888 7.314 1.00 0.54 C ATOM 1001 CG HIS A 63 8.692 -4.625 6.502 1.00 0.44 C ATOM 1002 ND1 HIS A 63 8.944 -4.559 5.159 1.00 0.44 N ATOM 1003 CD2 HIS A 63 8.479 -3.355 6.962 1.00 0.40 C ATOM 1004 CE1 HIS A 63 8.872 -3.266 4.796 1.00 0.39 C ATOM 1005 NE2 HIS A 63 8.580 -2.497 5.861 1.00 0.35 N ATOM 0 H HIS A 63 11.438 -6.706 6.484 1.00 0.70 H new ATOM 0 HA HIS A 63 10.522 -5.475 8.118 1.00 0.58 H new ATOM 0 HB2 HIS A 63 8.179 -6.677 6.690 1.00 0.54 H new ATOM 0 HB3 HIS A 63 7.902 -5.727 8.136 1.00 0.54 H new ATOM 0 HD1 HIS A 63 9.149 -5.347 4.545 1.00 0.44 H new ATOM 0 HD2 HIS A 63 8.272 -3.068 7.982 1.00 0.40 H new ATOM 0 HE1 HIS A 63 9.027 -2.897 3.793 1.00 0.39 H new ATOM 1013 N SER A 64 9.171 -6.505 10.201 1.00 0.45 N ATOM 1014 CA SER A 64 8.787 -7.164 11.433 1.00 0.54 C ATOM 1015 C SER A 64 7.280 -7.039 11.623 1.00 0.52 C ATOM 1016 O SER A 64 6.575 -6.385 10.850 1.00 0.58 O ATOM 1017 CB SER A 64 9.576 -6.575 12.605 1.00 0.93 C ATOM 1018 OG SER A 64 10.729 -7.362 12.814 1.00 2.60 O ATOM 0 H SER A 64 8.886 -5.527 10.152 1.00 0.45 H new ATOM 0 HA SER A 64 9.027 -8.226 11.387 1.00 0.54 H new ATOM 0 HB2 SER A 64 9.856 -5.543 12.392 1.00 0.93 H new ATOM 0 HB3 SER A 64 8.961 -6.559 13.505 1.00 0.93 H new ATOM 0 HG SER A 64 11.245 -6.994 13.562 1.00 2.60 H new ATOM 1024 N THR A 65 6.767 -7.725 12.642 1.00 0.62 N ATOM 1025 CA THR A 65 5.350 -7.797 12.903 1.00 0.75 C ATOM 1026 C THR A 65 4.768 -6.432 13.251 1.00 0.74 C ATOM 1027 O THR A 65 3.598 -6.183 12.986 1.00 0.81 O ATOM 1028 CB THR A 65 5.148 -8.788 14.044 1.00 0.96 C ATOM 1029 OG1 THR A 65 5.569 -10.055 13.591 1.00 1.10 O ATOM 1030 CG2 THR A 65 3.693 -8.867 14.487 1.00 1.14 C ATOM 0 H THR A 65 7.336 -8.247 13.309 1.00 0.62 H new ATOM 0 HA THR A 65 4.824 -8.129 12.008 1.00 0.75 H new ATOM 0 HB THR A 65 5.728 -8.456 14.905 1.00 0.96 H new ATOM 0 HG1 THR A 65 5.452 -10.714 14.307 1.00 1.10 H new ATOM 0 HG21 THR A 65 3.599 -9.585 15.301 1.00 1.14 H new ATOM 0 HG22 THR A 65 3.363 -7.886 14.829 1.00 1.14 H new ATOM 0 HG23 THR A 65 3.074 -9.186 13.648 1.00 1.14 H new ATOM 1038 N ASP A 66 5.577 -5.535 13.809 1.00 0.81 N ATOM 1039 CA ASP A 66 5.188 -4.161 14.091 1.00 1.00 C ATOM 1040 C ASP A 66 4.676 -3.486 12.821 1.00 0.79 C ATOM 1041 O ASP A 66 3.662 -2.789 12.807 1.00 0.79 O ATOM 1042 CB ASP A 66 6.404 -3.415 14.661 1.00 1.28 C ATOM 1043 CG ASP A 66 7.590 -3.298 13.699 1.00 3.71 C ATOM 1044 OD1 ASP A 66 7.844 -4.293 12.977 1.00 4.91 O ATOM 1045 OD2 ASP A 66 8.219 -2.221 13.698 1.00 4.96 O ATOM 0 H ASP A 66 6.536 -5.749 14.081 1.00 0.81 H new ATOM 0 HA ASP A 66 4.380 -4.143 14.822 1.00 1.00 H new ATOM 0 HB2 ASP A 66 6.093 -2.413 14.957 1.00 1.28 H new ATOM 0 HB3 ASP A 66 6.736 -3.926 15.565 1.00 1.28 H new ATOM 1050 N ALA A 67 5.355 -3.757 11.715 1.00 0.65 N ATOM 1051 CA ALA A 67 4.979 -3.220 10.427 1.00 0.55 C ATOM 1052 C ALA A 67 3.811 -3.998 9.832 1.00 0.47 C ATOM 1053 O ALA A 67 2.885 -3.425 9.257 1.00 0.56 O ATOM 1054 CB ALA A 67 6.161 -3.312 9.482 1.00 0.68 C ATOM 0 H ALA A 67 6.181 -4.356 11.692 1.00 0.65 H new ATOM 0 HA ALA A 67 4.678 -2.181 10.562 1.00 0.55 H new ATOM 0 HB1 ALA A 67 5.881 -2.908 8.509 1.00 0.68 H new ATOM 0 HB2 ALA A 67 6.996 -2.739 9.886 1.00 0.68 H new ATOM 0 HB3 ALA A 67 6.457 -4.355 9.370 1.00 0.68 H new ATOM 1060 N ARG A 68 3.830 -5.325 9.984 1.00 0.44 N ATOM 1061 CA ARG A 68 2.703 -6.147 9.563 1.00 0.48 C ATOM 1062 C ARG A 68 1.406 -5.565 10.204 1.00 0.55 C ATOM 1063 O ARG A 68 0.316 -5.668 9.641 1.00 0.64 O ATOM 1064 CB ARG A 68 2.901 -7.581 10.023 1.00 0.67 C ATOM 1065 CG ARG A 68 1.651 -8.425 9.756 1.00 1.91 C ATOM 1066 CD ARG A 68 0.839 -8.538 11.059 1.00 3.98 C ATOM 1067 NE ARG A 68 -0.236 -9.532 10.968 1.00 4.80 N ATOM 1068 CZ ARG A 68 -0.052 -10.853 10.849 1.00 4.92 C ATOM 1069 NH1 ARG A 68 1.181 -11.356 10.850 1.00 4.64 N ATOM 1070 NH2 ARG A 68 -1.097 -11.674 10.728 1.00 5.71 N ATOM 0 H ARG A 68 4.607 -5.845 10.392 1.00 0.44 H new ATOM 0 HA ARG A 68 2.625 -6.140 8.476 1.00 0.48 H new ATOM 0 HB2 ARG A 68 3.755 -8.017 9.505 1.00 0.67 H new ATOM 0 HB3 ARG A 68 3.132 -7.596 11.088 1.00 0.67 H new ATOM 0 HG2 ARG A 68 1.046 -7.966 8.974 1.00 1.91 H new ATOM 0 HG3 ARG A 68 1.934 -9.416 9.401 1.00 1.91 H new ATOM 0 HD2 ARG A 68 1.507 -8.805 11.878 1.00 3.98 H new ATOM 0 HD3 ARG A 68 0.410 -7.566 11.301 1.00 3.98 H new ATOM 0 HE ARG A 68 -1.197 -9.191 10.998 1.00 4.80 H new ATOM 0 HH11 ARG A 68 1.985 -10.735 10.941 1.00 4.64 H new ATOM 0 HH12 ARG A 68 1.321 -12.362 10.759 1.00 4.64 H new ATOM 0 HH21 ARG A 68 -2.045 -11.296 10.726 1.00 5.71 H new ATOM 0 HH22 ARG A 68 -0.948 -12.679 10.638 1.00 5.71 H new ATOM 1084 N GLU A 69 1.504 -5.023 11.428 1.00 0.57 N ATOM 1085 CA GLU A 69 0.387 -4.512 12.231 1.00 0.69 C ATOM 1086 C GLU A 69 -0.153 -3.200 11.685 1.00 0.62 C ATOM 1087 O GLU A 69 -1.360 -3.060 11.511 1.00 0.63 O ATOM 1088 CB GLU A 69 0.801 -4.279 13.699 1.00 0.96 C ATOM 1089 CG GLU A 69 0.149 -5.294 14.642 1.00 1.21 C ATOM 1090 CD GLU A 69 0.079 -4.772 16.080 1.00 1.86 C ATOM 1091 OE1 GLU A 69 1.073 -4.157 16.525 1.00 3.02 O ATOM 1092 OE2 GLU A 69 -0.977 -4.998 16.711 1.00 2.13 O ATOM 0 H GLU A 69 2.401 -4.926 11.903 1.00 0.57 H new ATOM 0 HA GLU A 69 -0.388 -5.277 12.179 1.00 0.69 H new ATOM 0 HB2 GLU A 69 1.885 -4.347 13.786 1.00 0.96 H new ATOM 0 HB3 GLU A 69 0.519 -3.270 14.000 1.00 0.96 H new ATOM 0 HG2 GLU A 69 -0.857 -5.524 14.289 1.00 1.21 H new ATOM 0 HG3 GLU A 69 0.715 -6.225 14.621 1.00 1.21 H new ATOM 1099 N LEU A 70 0.706 -2.219 11.418 1.00 0.66 N ATOM 1100 CA LEU A 70 0.271 -0.975 10.819 1.00 0.76 C ATOM 1101 C LEU A 70 -0.351 -1.221 9.429 1.00 0.72 C ATOM 1102 O LEU A 70 -1.305 -0.543 9.061 1.00 0.83 O ATOM 1103 CB LEU A 70 1.482 -0.039 10.760 1.00 0.89 C ATOM 1104 CG LEU A 70 1.699 0.987 11.874 1.00 0.91 C ATOM 1105 CD1 LEU A 70 0.396 1.589 12.374 1.00 3.02 C ATOM 1106 CD2 LEU A 70 2.456 0.341 13.018 1.00 1.60 C ATOM 0 H LEU A 70 1.707 -2.269 11.610 1.00 0.66 H new ATOM 0 HA LEU A 70 -0.512 -0.511 11.418 1.00 0.76 H new ATOM 0 HB2 LEU A 70 2.374 -0.663 10.713 1.00 0.89 H new ATOM 0 HB3 LEU A 70 1.426 0.508 9.819 1.00 0.89 H new ATOM 0 HG LEU A 70 2.284 1.807 11.458 1.00 0.91 H new ATOM 0 HD11 LEU A 70 0.608 2.310 13.163 1.00 3.02 H new ATOM 0 HD12 LEU A 70 -0.112 2.091 11.551 1.00 3.02 H new ATOM 0 HD13 LEU A 70 -0.243 0.798 12.767 1.00 3.02 H new ATOM 0 HD21 LEU A 70 2.610 1.072 13.811 1.00 1.60 H new ATOM 0 HD22 LEU A 70 1.881 -0.499 13.406 1.00 1.60 H new ATOM 0 HD23 LEU A 70 3.422 -0.015 12.660 1.00 1.60 H new ATOM 1118 N SER A 71 0.073 -2.267 8.708 1.00 0.64 N ATOM 1119 CA SER A 71 -0.614 -2.800 7.522 1.00 0.77 C ATOM 1120 C SER A 71 -2.117 -2.965 7.736 1.00 0.77 C ATOM 1121 O SER A 71 -2.907 -2.725 6.823 1.00 1.02 O ATOM 1122 CB SER A 71 0.097 -4.098 7.093 1.00 0.84 C ATOM 1123 OG SER A 71 0.819 -3.953 5.889 1.00 2.13 O ATOM 0 H SER A 71 0.924 -2.779 8.938 1.00 0.64 H new ATOM 0 HA SER A 71 -0.546 -2.081 6.705 1.00 0.77 H new ATOM 0 HB2 SER A 71 0.778 -4.413 7.884 1.00 0.84 H new ATOM 0 HB3 SER A 71 -0.642 -4.890 6.975 1.00 0.84 H new ATOM 0 HG SER A 71 0.193 -3.831 5.145 1.00 2.13 H new ATOM 1129 N LYS A 72 -2.556 -3.288 8.945 1.00 0.56 N ATOM 1130 CA LYS A 72 -3.968 -3.382 9.231 1.00 0.59 C ATOM 1131 C LYS A 72 -4.643 -2.012 9.253 1.00 0.62 C ATOM 1132 O LYS A 72 -5.770 -1.894 8.788 1.00 0.82 O ATOM 1133 CB LYS A 72 -4.142 -4.103 10.569 1.00 0.63 C ATOM 1134 CG LYS A 72 -5.255 -5.137 10.421 1.00 0.95 C ATOM 1135 CD LYS A 72 -4.749 -6.292 9.541 1.00 2.57 C ATOM 1136 CE LYS A 72 -4.975 -7.607 10.285 1.00 3.00 C ATOM 1137 NZ LYS A 72 -4.008 -8.640 9.872 1.00 4.65 N ATOM 0 H LYS A 72 -1.948 -3.488 9.739 1.00 0.56 H new ATOM 0 HA LYS A 72 -4.454 -3.947 8.436 1.00 0.59 H new ATOM 0 HB2 LYS A 72 -3.211 -4.588 10.862 1.00 0.63 H new ATOM 0 HB3 LYS A 72 -4.390 -3.389 11.354 1.00 0.63 H new ATOM 0 HG2 LYS A 72 -5.554 -5.512 11.400 1.00 0.95 H new ATOM 0 HG3 LYS A 72 -6.137 -4.680 9.972 1.00 0.95 H new ATOM 0 HD2 LYS A 72 -5.278 -6.301 8.588 1.00 2.57 H new ATOM 0 HD3 LYS A 72 -3.690 -6.161 9.317 1.00 2.57 H new ATOM 0 HE2 LYS A 72 -4.890 -7.437 11.358 1.00 3.00 H new ATOM 0 HE3 LYS A 72 -5.989 -7.962 10.098 1.00 3.00 H new ATOM 0 HZ1 LYS A 72 -4.192 -9.518 10.398 1.00 4.65 H new ATOM 0 HZ2 LYS A 72 -4.106 -8.820 8.852 1.00 4.65 H new ATOM 0 HZ3 LYS A 72 -3.042 -8.312 10.074 1.00 4.65 H new ATOM 1151 N THR A 73 -3.980 -0.978 9.775 1.00 0.52 N ATOM 1152 CA THR A 73 -4.558 0.363 9.815 1.00 0.55 C ATOM 1153 C THR A 73 -4.428 1.076 8.460 1.00 0.58 C ATOM 1154 O THR A 73 -4.939 2.180 8.290 1.00 0.71 O ATOM 1155 CB THR A 73 -3.972 1.139 11.014 1.00 0.60 C ATOM 1156 OG1 THR A 73 -4.977 1.886 11.664 1.00 1.18 O ATOM 1157 CG2 THR A 73 -2.830 2.096 10.684 1.00 1.25 C ATOM 0 H THR A 73 -3.044 -1.045 10.175 1.00 0.52 H new ATOM 0 HA THR A 73 -5.634 0.302 9.981 1.00 0.55 H new ATOM 0 HB THR A 73 -3.561 0.356 11.651 1.00 0.60 H new ATOM 0 HG1 THR A 73 -4.587 2.370 12.422 1.00 1.18 H new ATOM 0 HG21 THR A 73 -2.493 2.589 11.596 1.00 1.25 H new ATOM 0 HG22 THR A 73 -2.003 1.538 10.246 1.00 1.25 H new ATOM 0 HG23 THR A 73 -3.178 2.846 9.974 1.00 1.25 H new ATOM 1165 N PHE A 74 -3.757 0.465 7.480 1.00 0.56 N ATOM 1166 CA PHE A 74 -3.514 1.089 6.182 1.00 0.55 C ATOM 1167 C PHE A 74 -4.418 0.557 5.098 1.00 0.49 C ATOM 1168 O PHE A 74 -4.652 1.244 4.110 1.00 0.47 O ATOM 1169 CB PHE A 74 -2.116 0.731 5.737 1.00 0.71 C ATOM 1170 CG PHE A 74 -1.004 1.300 6.547 1.00 0.84 C ATOM 1171 CD1 PHE A 74 -1.207 2.229 7.583 1.00 1.37 C ATOM 1172 CD2 PHE A 74 0.274 0.850 6.223 1.00 2.24 C ATOM 1173 CE1 PHE A 74 -0.114 2.635 8.355 1.00 1.36 C ATOM 1174 CE2 PHE A 74 1.372 1.328 6.927 1.00 2.44 C ATOM 1175 CZ PHE A 74 1.159 2.158 8.029 1.00 1.27 C ATOM 0 H PHE A 74 -3.369 -0.474 7.566 1.00 0.56 H new ATOM 0 HA PHE A 74 -3.682 2.158 6.313 1.00 0.55 H new ATOM 0 HB2 PHE A 74 -2.022 -0.355 5.741 1.00 0.71 H new ATOM 0 HB3 PHE A 74 -1.990 1.058 4.705 1.00 0.71 H new ATOM 0 HD1 PHE A 74 -2.193 2.623 7.780 1.00 1.37 H new ATOM 0 HD2 PHE A 74 0.411 0.132 5.428 1.00 2.24 H new ATOM 0 HE1 PHE A 74 -0.251 3.306 9.190 1.00 1.36 H new ATOM 0 HE2 PHE A 74 2.375 1.062 6.627 1.00 2.44 H new ATOM 0 HZ PHE A 74 2.000 2.439 8.646 1.00 1.27 H new ATOM 1185 N ILE A 75 -4.866 -0.689 5.224 1.00 0.56 N ATOM 1186 CA ILE A 75 -5.815 -1.228 4.279 1.00 0.50 C ATOM 1187 C ILE A 75 -7.021 -0.303 4.230 1.00 0.44 C ATOM 1188 O ILE A 75 -7.634 0.006 5.250 1.00 0.52 O ATOM 1189 CB ILE A 75 -6.117 -2.694 4.635 1.00 0.55 C ATOM 1190 CG1 ILE A 75 -5.647 -3.581 3.479 1.00 0.80 C ATOM 1191 CG2 ILE A 75 -7.586 -2.999 4.950 1.00 0.73 C ATOM 1192 CD1 ILE A 75 -5.255 -4.964 4.005 1.00 1.06 C ATOM 0 H ILE A 75 -4.586 -1.331 5.965 1.00 0.56 H new ATOM 0 HA ILE A 75 -5.420 -1.262 3.264 1.00 0.50 H new ATOM 0 HB ILE A 75 -5.578 -2.901 5.560 1.00 0.55 H new ATOM 0 HG12 ILE A 75 -6.440 -3.676 2.737 1.00 0.80 H new ATOM 0 HG13 ILE A 75 -4.796 -3.119 2.978 1.00 0.80 H new ATOM 0 HG21 ILE A 75 -7.695 -4.057 5.188 1.00 0.73 H new ATOM 0 HG22 ILE A 75 -7.907 -2.400 5.802 1.00 0.73 H new ATOM 0 HG23 ILE A 75 -8.202 -2.757 4.084 1.00 0.73 H new ATOM 0 HD11 ILE A 75 -4.922 -5.588 3.175 1.00 1.06 H new ATOM 0 HD12 ILE A 75 -4.447 -4.862 4.730 1.00 1.06 H new ATOM 0 HD13 ILE A 75 -6.116 -5.428 4.485 1.00 1.06 H new ATOM 1204 N ILE A 76 -7.344 0.152 3.025 1.00 0.41 N ATOM 1205 CA ILE A 76 -8.480 1.020 2.785 1.00 0.38 C ATOM 1206 C ILE A 76 -9.515 0.299 1.939 1.00 0.41 C ATOM 1207 O ILE A 76 -10.454 0.938 1.482 1.00 0.56 O ATOM 1208 CB ILE A 76 -8.031 2.349 2.153 1.00 0.39 C ATOM 1209 CG1 ILE A 76 -7.106 2.209 0.936 1.00 0.41 C ATOM 1210 CG2 ILE A 76 -7.270 3.196 3.158 1.00 0.41 C ATOM 1211 CD1 ILE A 76 -7.868 1.672 -0.256 1.00 0.85 C ATOM 0 H ILE A 76 -6.817 -0.076 2.182 1.00 0.41 H new ATOM 0 HA ILE A 76 -8.948 1.269 3.738 1.00 0.38 H new ATOM 0 HB ILE A 76 -8.966 2.807 1.831 1.00 0.39 H new ATOM 0 HG12 ILE A 76 -6.672 3.178 0.690 1.00 0.41 H new ATOM 0 HG13 ILE A 76 -6.279 1.541 1.176 1.00 0.41 H new ATOM 0 HG21 ILE A 76 -6.963 4.130 2.688 1.00 0.41 H new ATOM 0 HG22 ILE A 76 -7.912 3.413 4.011 1.00 0.41 H new ATOM 0 HG23 ILE A 76 -6.388 2.653 3.497 1.00 0.41 H new ATOM 0 HD11 ILE A 76 -7.194 1.580 -1.108 1.00 0.85 H new ATOM 0 HD12 ILE A 76 -8.281 0.693 -0.013 1.00 0.85 H new ATOM 0 HD13 ILE A 76 -8.679 2.355 -0.507 1.00 0.85 H new ATOM 1223 N GLY A 77 -9.339 -0.999 1.677 1.00 0.45 N ATOM 1224 CA GLY A 77 -10.238 -1.771 0.844 1.00 0.55 C ATOM 1225 C GLY A 77 -9.550 -3.061 0.422 1.00 0.53 C ATOM 1226 O GLY A 77 -8.511 -3.418 0.976 1.00 0.55 O ATOM 0 H GLY A 77 -8.557 -1.541 2.046 1.00 0.45 H new ATOM 0 HA2 GLY A 77 -11.155 -1.996 1.389 1.00 0.55 H new ATOM 0 HA3 GLY A 77 -10.524 -1.193 -0.035 1.00 0.55 H new ATOM 1230 N GLU A 78 -10.092 -3.744 -0.587 1.00 0.57 N ATOM 1231 CA GLU A 78 -9.451 -4.909 -1.181 1.00 0.61 C ATOM 1232 C GLU A 78 -9.505 -4.769 -2.698 1.00 0.55 C ATOM 1233 O GLU A 78 -10.226 -3.909 -3.204 1.00 0.59 O ATOM 1234 CB GLU A 78 -10.137 -6.194 -0.718 1.00 0.77 C ATOM 1235 CG GLU A 78 -10.049 -6.325 0.805 1.00 1.88 C ATOM 1236 CD GLU A 78 -10.393 -7.734 1.284 1.00 2.02 C ATOM 1237 OE1 GLU A 78 -9.635 -8.666 0.925 1.00 2.22 O ATOM 1238 OE2 GLU A 78 -11.393 -7.855 2.024 1.00 2.95 O ATOM 0 H GLU A 78 -10.987 -3.502 -1.012 1.00 0.57 H new ATOM 0 HA GLU A 78 -8.411 -4.966 -0.861 1.00 0.61 H new ATOM 0 HB2 GLU A 78 -11.182 -6.189 -1.030 1.00 0.77 H new ATOM 0 HB3 GLU A 78 -9.667 -7.056 -1.192 1.00 0.77 H new ATOM 0 HG2 GLU A 78 -9.042 -6.068 1.132 1.00 1.88 H new ATOM 0 HG3 GLU A 78 -10.728 -5.609 1.269 1.00 1.88 H new ATOM 1245 N LEU A 79 -8.733 -5.585 -3.416 1.00 0.70 N ATOM 1246 CA LEU A 79 -8.726 -5.584 -4.868 1.00 0.74 C ATOM 1247 C LEU A 79 -10.040 -6.214 -5.325 1.00 0.60 C ATOM 1248 O LEU A 79 -10.397 -7.292 -4.850 1.00 0.76 O ATOM 1249 CB LEU A 79 -7.525 -6.403 -5.373 1.00 1.19 C ATOM 1250 CG LEU A 79 -6.227 -5.594 -5.524 1.00 0.73 C ATOM 1251 CD1 LEU A 79 -5.783 -4.866 -4.248 1.00 1.89 C ATOM 1252 CD2 LEU A 79 -5.119 -6.518 -6.043 1.00 1.37 C ATOM 0 H LEU A 79 -8.096 -6.264 -3.000 1.00 0.70 H new ATOM 0 HA LEU A 79 -8.635 -4.573 -5.266 1.00 0.74 H new ATOM 0 HB2 LEU A 79 -7.347 -7.228 -4.683 1.00 1.19 H new ATOM 0 HB3 LEU A 79 -7.780 -6.843 -6.337 1.00 1.19 H new ATOM 0 HG LEU A 79 -6.430 -4.799 -6.242 1.00 0.73 H new ATOM 0 HD11 LEU A 79 -4.860 -4.320 -4.443 1.00 1.89 H new ATOM 0 HD12 LEU A 79 -6.560 -4.166 -3.939 1.00 1.89 H new ATOM 0 HD13 LEU A 79 -5.614 -5.594 -3.454 1.00 1.89 H new ATOM 0 HD21 LEU A 79 -4.194 -5.951 -6.153 1.00 1.37 H new ATOM 0 HD22 LEU A 79 -4.963 -7.333 -5.336 1.00 1.37 H new ATOM 0 HD23 LEU A 79 -5.410 -6.928 -7.010 1.00 1.37 H new ATOM 1264 N HIS A 80 -10.751 -5.552 -6.239 1.00 0.65 N ATOM 1265 CA HIS A 80 -12.002 -6.065 -6.785 1.00 0.81 C ATOM 1266 C HIS A 80 -11.805 -7.455 -7.411 1.00 1.06 C ATOM 1267 O HIS A 80 -10.684 -7.849 -7.753 1.00 1.13 O ATOM 1268 CB HIS A 80 -12.567 -5.082 -7.825 1.00 1.20 C ATOM 1269 CG HIS A 80 -13.660 -4.159 -7.321 1.00 1.43 C ATOM 1270 ND1 HIS A 80 -13.590 -2.795 -7.219 1.00 2.85 N ATOM 1271 CD2 HIS A 80 -14.954 -4.494 -7.029 1.00 1.91 C ATOM 1272 CE1 HIS A 80 -14.792 -2.327 -6.848 1.00 2.54 C ATOM 1273 NE2 HIS A 80 -15.660 -3.335 -6.711 1.00 1.72 N ATOM 0 H HIS A 80 -10.474 -4.647 -6.619 1.00 0.65 H new ATOM 0 HA HIS A 80 -12.716 -6.165 -5.967 1.00 0.81 H new ATOM 0 HB2 HIS A 80 -11.748 -4.473 -8.207 1.00 1.20 H new ATOM 0 HB3 HIS A 80 -12.958 -5.654 -8.666 1.00 1.20 H new ATOM 0 HD2 HIS A 80 -15.362 -5.494 -7.043 1.00 1.91 H new ATOM 0 HE1 HIS A 80 -15.025 -1.285 -6.684 1.00 2.54 H new ATOM 0 HE2 HIS A 80 -16.639 -3.269 -6.431 1.00 1.72 H new