USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=16 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= 0.249 K(o=0.18,f=-2.8!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -0.0704 X(o=0.18,f=-0.066) USER MOD Set 2.1: A 30 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 71 SER OG : rot -83:sc= 0.872 USER MOD Set 3.1: A 15 HIS : no HD1:sc= -3.9! K(o=-3.8!,f=-5) USER MOD Set 3.2: A 20 SER OG : rot 11:sc= 0.0889 USER MOD Set 4.1: A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0589 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0.296 K(o=0.3,f=-4.1!) USER MOD Single : A 17 HIS : no HD1:sc= -0.055 X(o=-0.055,f=-0.055) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 10:sc= -1.48! USER MOD Single : A 26 HIS : no HD1:sc= -1.68 X(o=-1.7,f=-1.7) USER MOD Single : A 27 HIS : no HD1:sc= -0.921 K(o=-0.92,f=-0.18) USER MOD Single : A 28 LYS NZ :NH3+ -162:sc= 0.27 (180deg=-0.22) USER MOD Single : A 33 THR OG1 : rot -80:sc= -0.39 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.774 X(o=-0.77,f=-1.1) USER MOD Single : A 55 THR OG1 : rot 97:sc= 1.43 USER MOD Single : A 57 ASN : amide:sc= -0.282 K(o=-0.28,f=-3!) USER MOD Single : A 64 SER OG : rot 180:sc= 0.0823 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -43:sc= 0.0914 USER MOD Single : A 80 HIS : no HD1:sc= -2.02 X(o=-2,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -14.956 -2.123 0.500 1.00 1.39 N ATOM 66 CA LYS A 5 -14.161 -1.136 -0.214 1.00 0.63 C ATOM 67 C LYS A 5 -13.924 -1.540 -1.660 1.00 0.74 C ATOM 68 O LYS A 5 -14.381 -0.829 -2.543 1.00 1.73 O ATOM 69 CB LYS A 5 -12.888 -0.859 0.574 1.00 1.34 C ATOM 70 CG LYS A 5 -13.203 0.005 1.806 1.00 2.29 C ATOM 71 CD LYS A 5 -13.351 1.473 1.386 1.00 2.02 C ATOM 72 CE LYS A 5 -13.868 2.338 2.530 1.00 2.97 C ATOM 73 NZ LYS A 5 -14.562 3.528 1.994 1.00 3.14 N ATOM 0 HA LYS A 5 -14.710 -0.197 -0.284 1.00 0.63 H new ATOM 0 HB2 LYS A 5 -12.434 -1.799 0.887 1.00 1.34 H new ATOM 0 HB3 LYS A 5 -12.163 -0.350 -0.060 1.00 1.34 H new ATOM 0 HG2 LYS A 5 -14.121 -0.342 2.280 1.00 2.29 H new ATOM 0 HG3 LYS A 5 -12.407 -0.093 2.544 1.00 2.29 H new ATOM 0 HD2 LYS A 5 -12.387 1.854 1.049 1.00 2.02 H new ATOM 0 HD3 LYS A 5 -14.035 1.542 0.540 1.00 2.02 H new ATOM 0 HE2 LYS A 5 -14.550 1.760 3.154 1.00 2.97 H new ATOM 0 HE3 LYS A 5 -13.039 2.647 3.166 1.00 2.97 H new ATOM 0 HZ1 LYS A 5 -14.910 4.111 2.782 1.00 3.14 H new ATOM 0 HZ2 LYS A 5 -13.900 4.085 1.417 1.00 3.14 H new ATOM 0 HZ3 LYS A 5 -15.364 3.226 1.405 1.00 3.14 H new ATOM 87 N TYR A 6 -13.271 -2.685 -1.872 1.00 0.68 N ATOM 88 CA TYR A 6 -13.100 -3.362 -3.153 1.00 0.57 C ATOM 89 C TYR A 6 -12.868 -2.373 -4.301 1.00 0.51 C ATOM 90 O TYR A 6 -13.784 -2.072 -5.060 1.00 0.72 O ATOM 91 CB TYR A 6 -14.322 -4.249 -3.417 1.00 0.66 C ATOM 92 CG TYR A 6 -14.369 -5.573 -2.673 1.00 0.78 C ATOM 93 CD1 TYR A 6 -14.373 -5.611 -1.267 1.00 2.05 C ATOM 94 CD2 TYR A 6 -14.473 -6.776 -3.396 1.00 2.00 C ATOM 95 CE1 TYR A 6 -14.514 -6.829 -0.580 1.00 2.23 C ATOM 96 CE2 TYR A 6 -14.623 -8.000 -2.721 1.00 2.16 C ATOM 97 CZ TYR A 6 -14.665 -8.030 -1.309 1.00 1.41 C ATOM 98 OH TYR A 6 -14.904 -9.208 -0.668 1.00 1.79 O ATOM 0 H TYR A 6 -12.823 -3.191 -1.108 1.00 0.68 H new ATOM 0 HA TYR A 6 -12.206 -3.984 -3.103 1.00 0.57 H new ATOM 0 HB2 TYR A 6 -15.217 -3.682 -3.162 1.00 0.66 H new ATOM 0 HB3 TYR A 6 -14.369 -4.456 -4.486 1.00 0.66 H new ATOM 0 HD1 TYR A 6 -14.266 -4.693 -0.708 1.00 2.05 H new ATOM 0 HD2 TYR A 6 -14.437 -6.759 -4.475 1.00 2.00 H new ATOM 0 HE1 TYR A 6 -14.507 -6.847 0.500 1.00 2.23 H new ATOM 0 HE2 TYR A 6 -14.706 -8.919 -3.283 1.00 2.16 H new ATOM 0 HH TYR A 6 -14.981 -9.929 -1.327 1.00 1.79 H new ATOM 108 N TYR A 7 -11.648 -1.857 -4.448 1.00 0.37 N ATOM 109 CA TYR A 7 -11.369 -0.811 -5.391 1.00 0.41 C ATOM 110 C TYR A 7 -10.796 -1.434 -6.660 1.00 0.46 C ATOM 111 O TYR A 7 -10.181 -2.500 -6.630 1.00 0.49 O ATOM 112 CB TYR A 7 -10.389 0.133 -4.705 1.00 0.44 C ATOM 113 CG TYR A 7 -11.018 1.144 -3.773 1.00 0.51 C ATOM 114 CD1 TYR A 7 -11.865 2.142 -4.289 1.00 1.63 C ATOM 115 CD2 TYR A 7 -10.712 1.126 -2.402 1.00 1.84 C ATOM 116 CE1 TYR A 7 -12.394 3.134 -3.444 1.00 1.61 C ATOM 117 CE2 TYR A 7 -11.230 2.120 -1.555 1.00 1.96 C ATOM 118 CZ TYR A 7 -12.070 3.129 -2.070 1.00 0.76 C ATOM 119 OH TYR A 7 -12.522 4.115 -1.244 1.00 0.93 O ATOM 0 H TYR A 7 -10.836 -2.162 -3.911 1.00 0.37 H new ATOM 0 HA TYR A 7 -12.257 -0.253 -5.687 1.00 0.41 H new ATOM 0 HB2 TYR A 7 -9.671 -0.461 -4.140 1.00 0.44 H new ATOM 0 HB3 TYR A 7 -9.827 0.668 -5.471 1.00 0.44 H new ATOM 0 HD1 TYR A 7 -12.110 2.146 -5.341 1.00 1.63 H new ATOM 0 HD2 TYR A 7 -10.079 0.349 -2.000 1.00 1.84 H new ATOM 0 HE1 TYR A 7 -13.045 3.897 -3.845 1.00 1.61 H new ATOM 0 HE2 TYR A 7 -10.984 2.111 -0.504 1.00 1.96 H new ATOM 0 HH TYR A 7 -12.203 3.950 -0.332 1.00 0.93 H new ATOM 129 N THR A 8 -10.995 -0.770 -7.790 1.00 0.55 N ATOM 130 CA THR A 8 -10.606 -1.278 -9.093 1.00 0.66 C ATOM 131 C THR A 8 -9.137 -0.942 -9.299 1.00 0.59 C ATOM 132 O THR A 8 -8.759 0.188 -9.022 1.00 0.63 O ATOM 133 CB THR A 8 -11.471 -0.570 -10.148 1.00 0.83 C ATOM 134 OG1 THR A 8 -11.479 0.822 -9.903 1.00 0.94 O ATOM 135 CG2 THR A 8 -12.921 -1.046 -10.093 1.00 0.98 C ATOM 0 H THR A 8 -11.437 0.149 -7.825 1.00 0.55 H new ATOM 0 HA THR A 8 -10.747 -2.356 -9.172 1.00 0.66 H new ATOM 0 HB THR A 8 -11.044 -0.801 -11.124 1.00 0.83 H new ATOM 0 HG1 THR A 8 -12.030 1.270 -10.578 1.00 0.94 H new ATOM 0 HG21 THR A 8 -13.504 -0.525 -10.852 1.00 0.98 H new ATOM 0 HG22 THR A 8 -12.959 -2.119 -10.280 1.00 0.98 H new ATOM 0 HG23 THR A 8 -13.336 -0.834 -9.108 1.00 0.98 H new ATOM 143 N LEU A 9 -8.290 -1.858 -9.787 1.00 0.65 N ATOM 144 CA LEU A 9 -6.866 -1.557 -9.942 1.00 0.69 C ATOM 145 C LEU A 9 -6.620 -0.182 -10.555 1.00 0.61 C ATOM 146 O LEU A 9 -5.773 0.548 -10.055 1.00 0.64 O ATOM 147 CB LEU A 9 -6.119 -2.601 -10.764 1.00 0.85 C ATOM 148 CG LEU A 9 -6.220 -4.000 -10.149 1.00 1.03 C ATOM 149 CD1 LEU A 9 -7.334 -4.787 -10.831 1.00 2.21 C ATOM 150 CD2 LEU A 9 -4.892 -4.723 -10.296 1.00 2.74 C ATOM 0 H LEU A 9 -8.562 -2.797 -10.076 1.00 0.65 H new ATOM 0 HA LEU A 9 -6.474 -1.570 -8.925 1.00 0.69 H new ATOM 0 HB2 LEU A 9 -6.522 -2.621 -11.776 1.00 0.85 H new ATOM 0 HB3 LEU A 9 -5.070 -2.316 -10.844 1.00 0.85 H new ATOM 0 HG LEU A 9 -6.455 -3.912 -9.088 1.00 1.03 H new ATOM 0 HD11 LEU A 9 -7.400 -5.781 -10.389 1.00 2.21 H new ATOM 0 HD12 LEU A 9 -8.282 -4.266 -10.697 1.00 2.21 H new ATOM 0 HD13 LEU A 9 -7.117 -4.877 -11.895 1.00 2.21 H new ATOM 0 HD21 LEU A 9 -4.969 -5.718 -9.857 1.00 2.74 H new ATOM 0 HD22 LEU A 9 -4.641 -4.811 -11.353 1.00 2.74 H new ATOM 0 HD23 LEU A 9 -4.112 -4.159 -9.784 1.00 2.74 H new ATOM 162 N GLU A 10 -7.367 0.183 -11.602 1.00 0.59 N ATOM 163 CA GLU A 10 -7.310 1.505 -12.217 1.00 0.60 C ATOM 164 C GLU A 10 -7.407 2.621 -11.181 1.00 0.53 C ATOM 165 O GLU A 10 -6.550 3.500 -11.158 1.00 0.64 O ATOM 166 CB GLU A 10 -8.404 1.637 -13.281 1.00 0.71 C ATOM 167 CG GLU A 10 -7.872 1.148 -14.629 1.00 1.33 C ATOM 168 CD GLU A 10 -8.920 1.349 -15.719 1.00 1.62 C ATOM 169 OE1 GLU A 10 -9.045 2.511 -16.169 1.00 2.21 O ATOM 170 OE2 GLU A 10 -9.579 0.347 -16.067 1.00 2.60 O ATOM 0 H GLU A 10 -8.036 -0.443 -12.049 1.00 0.59 H new ATOM 0 HA GLU A 10 -6.338 1.610 -12.700 1.00 0.60 H new ATOM 0 HB2 GLU A 10 -9.279 1.055 -12.991 1.00 0.71 H new ATOM 0 HB3 GLU A 10 -8.724 2.676 -13.360 1.00 0.71 H new ATOM 0 HG2 GLU A 10 -6.962 1.690 -14.886 1.00 1.33 H new ATOM 0 HG3 GLU A 10 -7.606 0.093 -14.561 1.00 1.33 H new ATOM 177 N GLU A 11 -8.414 2.577 -10.309 1.00 0.52 N ATOM 178 CA GLU A 11 -8.570 3.542 -9.233 1.00 0.53 C ATOM 179 C GLU A 11 -7.325 3.550 -8.345 1.00 0.43 C ATOM 180 O GLU A 11 -6.811 4.609 -8.007 1.00 0.43 O ATOM 181 CB GLU A 11 -9.848 3.210 -8.444 1.00 0.66 C ATOM 182 CG GLU A 11 -10.078 4.055 -7.189 1.00 1.19 C ATOM 183 CD GLU A 11 -10.411 5.514 -7.531 1.00 1.34 C ATOM 184 OE1 GLU A 11 -9.669 6.107 -8.347 1.00 2.22 O ATOM 185 OE2 GLU A 11 -11.459 5.990 -7.039 1.00 1.97 O ATOM 0 H GLU A 11 -9.145 1.866 -10.333 1.00 0.52 H new ATOM 0 HA GLU A 11 -8.674 4.548 -9.640 1.00 0.53 H new ATOM 0 HB2 GLU A 11 -10.706 3.331 -9.106 1.00 0.66 H new ATOM 0 HB3 GLU A 11 -9.814 2.160 -8.154 1.00 0.66 H new ATOM 0 HG2 GLU A 11 -10.892 3.624 -6.606 1.00 1.19 H new ATOM 0 HG3 GLU A 11 -9.187 4.024 -6.563 1.00 1.19 H new ATOM 192 N ILE A 12 -6.759 2.391 -8.001 1.00 0.40 N ATOM 193 CA ILE A 12 -5.556 2.373 -7.183 1.00 0.39 C ATOM 194 C ILE A 12 -4.390 3.053 -7.906 1.00 0.38 C ATOM 195 O ILE A 12 -3.588 3.753 -7.290 1.00 0.41 O ATOM 196 CB ILE A 12 -5.221 0.925 -6.808 1.00 0.47 C ATOM 197 CG1 ILE A 12 -6.288 0.407 -5.848 1.00 0.52 C ATOM 198 CG2 ILE A 12 -3.865 0.826 -6.103 1.00 0.54 C ATOM 199 CD1 ILE A 12 -7.546 -0.156 -6.474 1.00 1.38 C ATOM 0 H ILE A 12 -7.110 1.472 -8.272 1.00 0.40 H new ATOM 0 HA ILE A 12 -5.733 2.938 -6.268 1.00 0.39 H new ATOM 0 HB ILE A 12 -5.186 0.338 -7.726 1.00 0.47 H new ATOM 0 HG12 ILE A 12 -5.840 -0.368 -5.227 1.00 0.52 H new ATOM 0 HG13 ILE A 12 -6.573 1.222 -5.183 1.00 0.52 H new ATOM 0 HG21 ILE A 12 -3.661 -0.215 -5.852 1.00 0.54 H new ATOM 0 HG22 ILE A 12 -3.083 1.200 -6.764 1.00 0.54 H new ATOM 0 HG23 ILE A 12 -3.885 1.422 -5.191 1.00 0.54 H new ATOM 0 HD11 ILE A 12 -8.225 -0.490 -5.689 1.00 1.38 H new ATOM 0 HD12 ILE A 12 -8.033 0.616 -7.070 1.00 1.38 H new ATOM 0 HD13 ILE A 12 -7.288 -1.000 -7.114 1.00 1.38 H new ATOM 211 N LYS A 13 -4.316 2.905 -9.229 1.00 0.39 N ATOM 212 CA LYS A 13 -3.297 3.552 -10.049 1.00 0.47 C ATOM 213 C LYS A 13 -3.589 5.053 -10.218 1.00 0.58 C ATOM 214 O LYS A 13 -2.799 5.749 -10.851 1.00 0.90 O ATOM 215 CB LYS A 13 -3.195 2.826 -11.402 1.00 0.57 C ATOM 216 CG LYS A 13 -2.759 1.353 -11.234 1.00 0.90 C ATOM 217 CD LYS A 13 -3.585 0.384 -12.096 1.00 0.98 C ATOM 218 CE LYS A 13 -3.169 0.385 -13.563 1.00 1.56 C ATOM 219 NZ LYS A 13 -2.059 -0.556 -13.809 1.00 1.92 N ATOM 0 H LYS A 13 -4.966 2.329 -9.763 1.00 0.39 H new ATOM 0 HA LYS A 13 -2.332 3.481 -9.547 1.00 0.47 H new ATOM 0 HB2 LYS A 13 -4.160 2.864 -11.908 1.00 0.57 H new ATOM 0 HB3 LYS A 13 -2.480 3.346 -12.040 1.00 0.57 H new ATOM 0 HG2 LYS A 13 -1.706 1.259 -11.498 1.00 0.90 H new ATOM 0 HG3 LYS A 13 -2.852 1.069 -10.186 1.00 0.90 H new ATOM 0 HD2 LYS A 13 -3.483 -0.625 -11.696 1.00 0.98 H new ATOM 0 HD3 LYS A 13 -4.639 0.651 -12.023 1.00 0.98 H new ATOM 0 HE2 LYS A 13 -4.022 0.114 -14.185 1.00 1.56 H new ATOM 0 HE3 LYS A 13 -2.867 1.390 -13.856 1.00 1.56 H new ATOM 0 HZ1 LYS A 13 -1.800 -0.531 -14.816 1.00 1.92 H new ATOM 0 HZ2 LYS A 13 -1.237 -0.282 -13.233 1.00 1.92 H new ATOM 0 HZ3 LYS A 13 -2.356 -1.519 -13.551 1.00 1.92 H new ATOM 233 N LYS A 14 -4.692 5.561 -9.652 1.00 0.52 N ATOM 234 CA LYS A 14 -5.029 6.986 -9.558 1.00 0.68 C ATOM 235 C LYS A 14 -4.865 7.513 -8.126 1.00 0.73 C ATOM 236 O LYS A 14 -5.107 8.688 -7.867 1.00 1.03 O ATOM 237 CB LYS A 14 -6.473 7.239 -10.041 1.00 0.78 C ATOM 238 CG LYS A 14 -6.575 7.531 -11.542 1.00 1.36 C ATOM 239 CD LYS A 14 -6.475 6.266 -12.395 1.00 3.03 C ATOM 240 CE LYS A 14 -6.474 6.621 -13.884 1.00 4.15 C ATOM 241 NZ LYS A 14 -7.836 6.889 -14.395 1.00 4.36 N ATOM 0 H LYS A 14 -5.403 4.964 -9.230 1.00 0.52 H new ATOM 0 HA LYS A 14 -4.334 7.524 -10.203 1.00 0.68 H new ATOM 0 HB2 LYS A 14 -7.084 6.367 -9.807 1.00 0.78 H new ATOM 0 HB3 LYS A 14 -6.891 8.079 -9.487 1.00 0.78 H new ATOM 0 HG2 LYS A 14 -7.522 8.030 -11.748 1.00 1.36 H new ATOM 0 HG3 LYS A 14 -5.782 8.222 -11.829 1.00 1.36 H new ATOM 0 HD2 LYS A 14 -5.564 5.723 -12.144 1.00 3.03 H new ATOM 0 HD3 LYS A 14 -7.312 5.604 -12.174 1.00 3.03 H new ATOM 0 HE2 LYS A 14 -5.848 7.498 -14.046 1.00 4.15 H new ATOM 0 HE3 LYS A 14 -6.030 5.803 -14.451 1.00 4.15 H new ATOM 0 HZ1 LYS A 14 -7.787 7.125 -15.407 1.00 4.36 H new ATOM 0 HZ2 LYS A 14 -8.428 6.044 -14.265 1.00 4.36 H new ATOM 0 HZ3 LYS A 14 -8.252 7.687 -13.873 1.00 4.36 H new ATOM 255 N HIS A 15 -4.416 6.686 -7.184 1.00 0.71 N ATOM 256 CA HIS A 15 -4.113 7.103 -5.820 1.00 1.00 C ATOM 257 C HIS A 15 -2.595 7.026 -5.603 1.00 1.32 C ATOM 258 O HIS A 15 -2.078 6.788 -4.521 1.00 2.80 O ATOM 259 CB HIS A 15 -4.940 6.250 -4.863 1.00 1.20 C ATOM 260 CG HIS A 15 -6.407 6.617 -4.851 1.00 1.01 C ATOM 261 ND1 HIS A 15 -6.989 7.729 -4.271 1.00 1.23 N ATOM 262 CD2 HIS A 15 -7.420 5.851 -5.351 1.00 1.06 C ATOM 263 CE1 HIS A 15 -8.320 7.611 -4.420 1.00 1.29 C ATOM 264 NE2 HIS A 15 -8.629 6.483 -5.065 1.00 1.17 N ATOM 0 H HIS A 15 -4.251 5.693 -7.351 1.00 0.71 H new ATOM 0 HA HIS A 15 -4.389 8.140 -5.627 1.00 1.00 H new ATOM 0 HB2 HIS A 15 -4.837 5.201 -5.141 1.00 1.20 H new ATOM 0 HB3 HIS A 15 -4.538 6.354 -3.855 1.00 1.20 H new ATOM 0 HD2 HIS A 15 -7.305 4.915 -5.878 1.00 1.06 H new ATOM 0 HE1 HIS A 15 -9.042 8.332 -4.066 1.00 1.29 H new ATOM 0 HE2 HIS A 15 -9.564 6.150 -5.301 1.00 1.17 H new ATOM 272 N ASN A 16 -1.832 7.253 -6.659 1.00 0.82 N ATOM 273 CA ASN A 16 -0.372 7.221 -6.643 1.00 0.88 C ATOM 274 C ASN A 16 0.192 8.639 -6.553 1.00 0.95 C ATOM 275 O ASN A 16 1.063 9.025 -7.329 1.00 1.35 O ATOM 276 CB ASN A 16 0.163 6.450 -7.857 1.00 0.92 C ATOM 277 CG ASN A 16 -0.286 7.030 -9.194 1.00 1.31 C ATOM 278 OD1 ASN A 16 -1.128 7.916 -9.257 1.00 2.73 O ATOM 279 ND2 ASN A 16 0.226 6.497 -10.291 1.00 1.90 N ATOM 0 H ASN A 16 -2.218 7.471 -7.578 1.00 0.82 H new ATOM 0 HA ASN A 16 -0.035 6.687 -5.755 1.00 0.88 H new ATOM 0 HB2 ASN A 16 1.252 6.443 -7.821 1.00 0.92 H new ATOM 0 HB3 ASN A 16 -0.165 5.413 -7.792 1.00 0.92 H new ATOM 0 HD21 ASN A 16 -0.080 6.824 -11.208 1.00 1.90 H new ATOM 0 HD22 ASN A 16 0.927 5.759 -10.220 1.00 1.90 H new ATOM 286 N HIS A 17 -0.298 9.424 -5.588 1.00 0.92 N ATOM 287 CA HIS A 17 0.097 10.819 -5.425 1.00 1.15 C ATOM 288 C HIS A 17 0.322 11.122 -3.945 1.00 1.44 C ATOM 289 O HIS A 17 -0.129 10.353 -3.095 1.00 2.62 O ATOM 290 CB HIS A 17 -0.998 11.734 -5.979 1.00 1.16 C ATOM 291 CG HIS A 17 -1.531 11.335 -7.330 1.00 1.30 C ATOM 292 ND1 HIS A 17 -0.930 11.573 -8.546 1.00 2.57 N ATOM 293 CD2 HIS A 17 -2.701 10.662 -7.567 1.00 1.24 C ATOM 294 CE1 HIS A 17 -1.733 11.059 -9.495 1.00 3.24 C ATOM 295 NE2 HIS A 17 -2.832 10.521 -8.947 1.00 2.35 N ATOM 0 H HIS A 17 -0.980 9.106 -4.899 1.00 0.92 H new ATOM 0 HA HIS A 17 1.023 10.996 -5.972 1.00 1.15 H new ATOM 0 HB2 HIS A 17 -1.826 11.757 -5.270 1.00 1.16 H new ATOM 0 HB3 HIS A 17 -0.605 12.749 -6.044 1.00 1.16 H new ATOM 0 HD2 HIS A 17 -3.395 10.306 -6.820 1.00 1.24 H new ATOM 0 HE1 HIS A 17 -1.521 11.077 -10.554 1.00 3.24 H new ATOM 0 HE2 HIS A 17 -3.613 10.092 -9.444 1.00 2.35 H new ATOM 303 N SER A 18 0.953 12.260 -3.631 1.00 1.08 N ATOM 304 CA SER A 18 1.312 12.684 -2.274 1.00 1.21 C ATOM 305 C SER A 18 0.101 13.245 -1.508 1.00 1.05 C ATOM 306 O SER A 18 0.089 14.394 -1.078 1.00 1.84 O ATOM 307 CB SER A 18 2.446 13.716 -2.351 1.00 1.56 C ATOM 308 OG SER A 18 3.228 13.624 -1.182 1.00 2.63 O ATOM 0 H SER A 18 1.237 12.935 -4.341 1.00 1.08 H new ATOM 0 HA SER A 18 1.654 11.812 -1.717 1.00 1.21 H new ATOM 0 HB2 SER A 18 3.062 13.534 -3.232 1.00 1.56 H new ATOM 0 HB3 SER A 18 2.035 14.721 -2.451 1.00 1.56 H new ATOM 0 HG SER A 18 3.956 14.279 -1.223 1.00 2.63 H new ATOM 314 N LYS A 19 -0.957 12.443 -1.399 1.00 1.12 N ATOM 315 CA LYS A 19 -2.256 12.767 -0.828 1.00 1.01 C ATOM 316 C LYS A 19 -3.158 11.537 -0.685 1.00 1.07 C ATOM 317 O LYS A 19 -4.077 11.539 0.126 1.00 1.59 O ATOM 318 CB LYS A 19 -2.949 13.785 -1.731 1.00 1.21 C ATOM 319 CG LYS A 19 -3.498 13.174 -3.027 1.00 3.14 C ATOM 320 CD LYS A 19 -3.639 14.237 -4.119 1.00 4.06 C ATOM 321 CE LYS A 19 -4.707 13.821 -5.139 1.00 5.79 C ATOM 322 NZ LYS A 19 -6.034 14.393 -4.814 1.00 6.46 N ATOM 0 H LYS A 19 -0.922 11.480 -1.733 1.00 1.12 H new ATOM 0 HA LYS A 19 -2.088 13.170 0.171 1.00 1.01 H new ATOM 0 HB2 LYS A 19 -3.768 14.249 -1.181 1.00 1.21 H new ATOM 0 HB3 LYS A 19 -2.244 14.577 -1.982 1.00 1.21 H new ATOM 0 HG2 LYS A 19 -2.833 12.382 -3.370 1.00 3.14 H new ATOM 0 HG3 LYS A 19 -4.468 12.715 -2.834 1.00 3.14 H new ATOM 0 HD2 LYS A 19 -3.908 15.193 -3.671 1.00 4.06 H new ATOM 0 HD3 LYS A 19 -2.683 14.379 -4.622 1.00 4.06 H new ATOM 0 HE2 LYS A 19 -4.405 14.147 -6.134 1.00 5.79 H new ATOM 0 HE3 LYS A 19 -4.778 12.734 -5.168 1.00 5.79 H new ATOM 0 HZ1 LYS A 19 -6.727 14.088 -5.527 1.00 6.46 H new ATOM 0 HZ2 LYS A 19 -6.334 14.062 -3.875 1.00 6.46 H new ATOM 0 HZ3 LYS A 19 -5.973 15.431 -4.812 1.00 6.46 H new ATOM 336 N SER A 20 -2.917 10.495 -1.483 1.00 0.82 N ATOM 337 CA SER A 20 -3.616 9.237 -1.386 1.00 0.88 C ATOM 338 C SER A 20 -2.669 8.085 -1.666 1.00 1.08 C ATOM 339 O SER A 20 -3.154 7.090 -2.151 1.00 2.14 O ATOM 340 CB SER A 20 -4.746 9.242 -2.420 1.00 0.91 C ATOM 341 OG SER A 20 -5.841 10.015 -1.975 1.00 1.52 O ATOM 0 H SER A 20 -2.216 10.514 -2.224 1.00 0.82 H new ATOM 0 HA SER A 20 -4.018 9.111 -0.381 1.00 0.88 H new ATOM 0 HB2 SER A 20 -4.376 9.640 -3.365 1.00 0.91 H new ATOM 0 HB3 SER A 20 -5.073 8.220 -2.611 1.00 0.91 H new ATOM 0 HG SER A 20 -5.579 10.527 -1.182 1.00 1.52 H new ATOM 347 N THR A 21 -1.358 8.204 -1.431 1.00 0.42 N ATOM 348 CA THR A 21 -0.369 7.150 -1.651 1.00 0.38 C ATOM 349 C THR A 21 -0.913 5.791 -1.224 1.00 0.36 C ATOM 350 O THR A 21 -0.814 5.397 -0.064 1.00 0.43 O ATOM 351 CB THR A 21 0.913 7.480 -0.882 1.00 0.38 C ATOM 352 OG1 THR A 21 1.474 8.662 -1.406 1.00 0.55 O ATOM 353 CG2 THR A 21 1.981 6.378 -0.934 1.00 0.40 C ATOM 0 H THR A 21 -0.946 9.065 -1.071 1.00 0.42 H new ATOM 0 HA THR A 21 -0.145 7.098 -2.717 1.00 0.38 H new ATOM 0 HB THR A 21 0.618 7.589 0.162 1.00 0.38 H new ATOM 0 HG1 THR A 21 0.837 9.082 -2.021 1.00 0.55 H new ATOM 0 HG21 THR A 21 2.856 6.692 -0.365 1.00 0.40 H new ATOM 0 HG22 THR A 21 1.578 5.461 -0.504 1.00 0.40 H new ATOM 0 HG23 THR A 21 2.268 6.198 -1.970 1.00 0.40 H new ATOM 361 N TRP A 22 -1.469 5.068 -2.186 1.00 0.34 N ATOM 362 CA TRP A 22 -1.935 3.720 -2.007 1.00 0.35 C ATOM 363 C TRP A 22 -0.907 2.811 -2.632 1.00 0.29 C ATOM 364 O TRP A 22 0.052 3.274 -3.245 1.00 0.31 O ATOM 365 CB TRP A 22 -3.302 3.547 -2.672 1.00 0.45 C ATOM 366 CG TRP A 22 -4.458 4.203 -1.985 1.00 0.44 C ATOM 367 CD1 TRP A 22 -4.404 5.002 -0.900 1.00 0.49 C ATOM 368 CD2 TRP A 22 -5.863 4.136 -2.341 1.00 0.44 C ATOM 369 NE1 TRP A 22 -5.663 5.481 -0.601 1.00 0.47 N ATOM 370 CE2 TRP A 22 -6.603 4.993 -1.477 1.00 0.47 C ATOM 371 CE3 TRP A 22 -6.577 3.437 -3.327 1.00 0.46 C ATOM 372 CZ2 TRP A 22 -7.985 5.179 -1.616 1.00 0.54 C ATOM 373 CZ3 TRP A 22 -7.970 3.574 -3.452 1.00 0.54 C ATOM 374 CH2 TRP A 22 -8.667 4.462 -2.616 1.00 0.58 C ATOM 0 H TRP A 22 -1.607 5.421 -3.133 1.00 0.34 H new ATOM 0 HA TRP A 22 -2.057 3.479 -0.951 1.00 0.35 H new ATOM 0 HB2 TRP A 22 -3.241 3.937 -3.688 1.00 0.45 H new ATOM 0 HB3 TRP A 22 -3.511 2.480 -2.752 1.00 0.45 H new ATOM 0 HD1 TRP A 22 -3.506 5.233 -0.346 1.00 0.49 H new ATOM 0 HE1 TRP A 22 -5.869 6.115 0.171 1.00 0.47 H new ATOM 0 HE3 TRP A 22 -6.046 2.782 -4.002 1.00 0.46 H new ATOM 0 HZ2 TRP A 22 -8.516 5.860 -0.968 1.00 0.54 H new ATOM 0 HZ3 TRP A 22 -8.505 2.996 -4.191 1.00 0.54 H new ATOM 0 HH2 TRP A 22 -9.731 4.595 -2.742 1.00 0.58 H new ATOM 385 N LEU A 23 -1.115 1.513 -2.489 1.00 0.29 N ATOM 386 CA LEU A 23 -0.281 0.482 -3.066 1.00 0.32 C ATOM 387 C LEU A 23 -1.004 -0.843 -2.881 1.00 0.38 C ATOM 388 O LEU A 23 -1.965 -0.932 -2.112 1.00 0.44 O ATOM 389 CB LEU A 23 1.132 0.528 -2.453 1.00 0.31 C ATOM 390 CG LEU A 23 1.183 0.646 -0.922 1.00 0.35 C ATOM 391 CD1 LEU A 23 1.066 -0.707 -0.248 1.00 0.46 C ATOM 392 CD2 LEU A 23 2.536 1.218 -0.507 1.00 0.40 C ATOM 0 H LEU A 23 -1.896 1.140 -1.949 1.00 0.29 H new ATOM 0 HA LEU A 23 -0.124 0.631 -4.134 1.00 0.32 H new ATOM 0 HB2 LEU A 23 1.667 -0.374 -2.749 1.00 0.31 H new ATOM 0 HB3 LEU A 23 1.669 1.373 -2.884 1.00 0.31 H new ATOM 0 HG LEU A 23 0.351 1.283 -0.622 1.00 0.35 H new ATOM 0 HD11 LEU A 23 1.106 -0.579 0.834 1.00 0.46 H new ATOM 0 HD12 LEU A 23 0.119 -1.170 -0.524 1.00 0.46 H new ATOM 0 HD13 LEU A 23 1.889 -1.346 -0.569 1.00 0.46 H new ATOM 0 HD21 LEU A 23 2.577 1.304 0.579 1.00 0.40 H new ATOM 0 HD22 LEU A 23 3.331 0.556 -0.849 1.00 0.40 H new ATOM 0 HD23 LEU A 23 2.667 2.203 -0.954 1.00 0.40 H new ATOM 404 N ILE A 24 -0.552 -1.864 -3.596 1.00 0.44 N ATOM 405 CA ILE A 24 -1.142 -3.184 -3.570 1.00 0.53 C ATOM 406 C ILE A 24 -0.109 -4.025 -2.822 1.00 0.56 C ATOM 407 O ILE A 24 1.020 -4.157 -3.293 1.00 0.55 O ATOM 408 CB ILE A 24 -1.272 -3.694 -5.026 1.00 0.60 C ATOM 409 CG1 ILE A 24 -2.191 -2.802 -5.883 1.00 0.64 C ATOM 410 CG2 ILE A 24 -1.729 -5.165 -5.074 1.00 0.76 C ATOM 411 CD1 ILE A 24 -1.606 -2.461 -7.260 1.00 2.13 C ATOM 0 H ILE A 24 0.251 -1.791 -4.221 1.00 0.44 H new ATOM 0 HA ILE A 24 -2.129 -3.216 -3.108 1.00 0.53 H new ATOM 0 HB ILE A 24 -0.274 -3.637 -5.462 1.00 0.60 H new ATOM 0 HG12 ILE A 24 -3.148 -3.305 -6.019 1.00 0.64 H new ATOM 0 HG13 ILE A 24 -2.391 -1.876 -5.343 1.00 0.64 H new ATOM 0 HG21 ILE A 24 -1.809 -5.487 -6.112 1.00 0.76 H new ATOM 0 HG22 ILE A 24 -1.001 -5.789 -4.555 1.00 0.76 H new ATOM 0 HG23 ILE A 24 -2.700 -5.260 -4.589 1.00 0.76 H new ATOM 0 HD11 ILE A 24 -2.307 -1.831 -7.807 1.00 2.13 H new ATOM 0 HD12 ILE A 24 -0.663 -1.929 -7.133 1.00 2.13 H new ATOM 0 HD13 ILE A 24 -1.432 -3.380 -7.819 1.00 2.13 H new ATOM 423 N LEU A 25 -0.446 -4.565 -1.654 1.00 0.75 N ATOM 424 CA LEU A 25 0.409 -5.508 -0.958 1.00 0.84 C ATOM 425 C LEU A 25 -0.384 -6.768 -0.705 1.00 0.94 C ATOM 426 O LEU A 25 -1.249 -6.750 0.154 1.00 1.33 O ATOM 427 CB LEU A 25 0.877 -4.896 0.367 1.00 0.85 C ATOM 428 CG LEU A 25 2.101 -4.018 0.173 1.00 0.76 C ATOM 429 CD1 LEU A 25 2.337 -3.155 1.400 1.00 0.81 C ATOM 430 CD2 LEU A 25 3.300 -4.912 -0.018 1.00 0.87 C ATOM 0 H LEU A 25 -1.319 -4.358 -1.168 1.00 0.75 H new ATOM 0 HA LEU A 25 1.288 -5.742 -1.558 1.00 0.84 H new ATOM 0 HB2 LEU A 25 0.070 -4.306 0.802 1.00 0.85 H new ATOM 0 HB3 LEU A 25 1.107 -5.692 1.075 1.00 0.85 H new ATOM 0 HG LEU A 25 1.946 -3.373 -0.692 1.00 0.76 H new ATOM 0 HD11 LEU A 25 3.218 -2.533 1.243 1.00 0.81 H new ATOM 0 HD12 LEU A 25 1.469 -2.519 1.570 1.00 0.81 H new ATOM 0 HD13 LEU A 25 2.494 -3.794 2.269 1.00 0.81 H new ATOM 0 HD21 LEU A 25 4.191 -4.300 -0.159 1.00 0.87 H new ATOM 0 HD22 LEU A 25 3.428 -5.542 0.862 1.00 0.87 H new ATOM 0 HD23 LEU A 25 3.149 -5.541 -0.895 1.00 0.87 H new ATOM 442 N HIS A 26 -0.110 -7.855 -1.423 1.00 0.85 N ATOM 443 CA HIS A 26 -0.876 -9.089 -1.308 1.00 0.93 C ATOM 444 C HIS A 26 -2.373 -8.849 -1.514 1.00 0.79 C ATOM 445 O HIS A 26 -3.122 -8.853 -0.543 1.00 1.21 O ATOM 446 CB HIS A 26 -0.639 -9.762 0.055 1.00 1.08 C ATOM 447 CG HIS A 26 0.756 -10.271 0.275 1.00 1.84 C ATOM 448 ND1 HIS A 26 1.169 -11.570 0.090 1.00 2.56 N ATOM 449 CD2 HIS A 26 1.810 -9.558 0.778 1.00 2.33 C ATOM 450 CE1 HIS A 26 2.458 -11.636 0.469 1.00 3.32 C ATOM 451 NE2 HIS A 26 2.885 -10.439 0.903 1.00 3.21 N ATOM 0 H HIS A 26 0.651 -7.903 -2.101 1.00 0.85 H new ATOM 0 HA HIS A 26 -0.525 -9.754 -2.097 1.00 0.93 H new ATOM 0 HB2 HIS A 26 -0.878 -9.048 0.843 1.00 1.08 H new ATOM 0 HB3 HIS A 26 -1.334 -10.595 0.158 1.00 1.08 H new ATOM 0 HD2 HIS A 26 1.810 -8.508 1.031 1.00 2.33 H new ATOM 0 HE1 HIS A 26 3.065 -12.528 0.430 1.00 3.32 H new ATOM 0 HE2 HIS A 26 3.816 -10.217 1.256 1.00 3.21 H new ATOM 459 N HIS A 27 -2.824 -8.759 -2.775 1.00 0.79 N ATOM 460 CA HIS A 27 -4.221 -8.540 -3.175 1.00 0.77 C ATOM 461 C HIS A 27 -5.037 -7.703 -2.178 1.00 0.62 C ATOM 462 O HIS A 27 -6.213 -7.961 -1.913 1.00 0.72 O ATOM 463 CB HIS A 27 -4.874 -9.910 -3.448 1.00 0.95 C ATOM 464 CG HIS A 27 -4.894 -10.883 -2.286 1.00 1.63 C ATOM 465 ND1 HIS A 27 -6.003 -11.249 -1.555 1.00 3.07 N ATOM 466 CD2 HIS A 27 -3.835 -11.613 -1.811 1.00 2.25 C ATOM 467 CE1 HIS A 27 -5.611 -12.174 -0.659 1.00 3.60 C ATOM 468 NE2 HIS A 27 -4.299 -12.428 -0.776 1.00 3.06 N ATOM 0 H HIS A 27 -2.198 -8.840 -3.576 1.00 0.79 H new ATOM 0 HA HIS A 27 -4.216 -7.938 -4.084 1.00 0.77 H new ATOM 0 HB2 HIS A 27 -5.901 -9.742 -3.772 1.00 0.95 H new ATOM 0 HB3 HIS A 27 -4.350 -10.380 -4.280 1.00 0.95 H new ATOM 0 HD2 HIS A 27 -2.819 -11.566 -2.174 1.00 2.25 H new ATOM 0 HE1 HIS A 27 -6.265 -12.648 0.058 1.00 3.60 H new ATOM 0 HE2 HIS A 27 -3.750 -13.085 -0.221 1.00 3.06 H new ATOM 476 N LYS A 28 -4.418 -6.643 -1.649 1.00 0.53 N ATOM 477 CA LYS A 28 -5.015 -5.765 -0.662 1.00 0.44 C ATOM 478 C LYS A 28 -4.599 -4.338 -0.965 1.00 0.37 C ATOM 479 O LYS A 28 -3.483 -4.109 -1.427 1.00 0.47 O ATOM 480 CB LYS A 28 -4.531 -6.155 0.737 1.00 0.62 C ATOM 481 CG LYS A 28 -5.273 -7.341 1.354 1.00 0.98 C ATOM 482 CD LYS A 28 -6.758 -7.005 1.443 1.00 1.97 C ATOM 483 CE LYS A 28 -7.384 -7.427 2.768 1.00 2.03 C ATOM 484 NZ LYS A 28 -8.613 -6.645 3.033 1.00 4.03 N ATOM 0 H LYS A 28 -3.468 -6.374 -1.906 1.00 0.53 H new ATOM 0 HA LYS A 28 -6.101 -5.852 -0.698 1.00 0.44 H new ATOM 0 HB2 LYS A 28 -3.468 -6.393 0.687 1.00 0.62 H new ATOM 0 HB3 LYS A 28 -4.635 -5.294 1.397 1.00 0.62 H new ATOM 0 HG2 LYS A 28 -5.125 -8.235 0.748 1.00 0.98 H new ATOM 0 HG3 LYS A 28 -4.876 -7.559 2.345 1.00 0.98 H new ATOM 0 HD2 LYS A 28 -6.891 -5.931 1.310 1.00 1.97 H new ATOM 0 HD3 LYS A 28 -7.286 -7.495 0.625 1.00 1.97 H new ATOM 0 HE2 LYS A 28 -7.621 -8.491 2.743 1.00 2.03 H new ATOM 0 HE3 LYS A 28 -6.670 -7.279 3.578 1.00 2.03 H new ATOM 0 HZ1 LYS A 28 -8.856 -6.712 4.042 1.00 4.03 H new ATOM 0 HZ2 LYS A 28 -8.452 -5.649 2.781 1.00 4.03 H new ATOM 0 HZ3 LYS A 28 -9.396 -7.024 2.463 1.00 4.03 H new ATOM 498 N VAL A 29 -5.493 -3.392 -0.682 1.00 0.31 N ATOM 499 CA VAL A 29 -5.308 -1.990 -0.988 1.00 0.31 C ATOM 500 C VAL A 29 -4.970 -1.316 0.327 1.00 0.30 C ATOM 501 O VAL A 29 -5.789 -1.287 1.251 1.00 0.33 O ATOM 502 CB VAL A 29 -6.594 -1.438 -1.624 1.00 0.34 C ATOM 503 CG1 VAL A 29 -6.862 0.021 -1.311 1.00 0.86 C ATOM 504 CG2 VAL A 29 -6.699 -1.666 -3.118 1.00 0.60 C ATOM 0 H VAL A 29 -6.382 -3.592 -0.224 1.00 0.31 H new ATOM 0 HA VAL A 29 -4.508 -1.812 -1.706 1.00 0.31 H new ATOM 0 HB VAL A 29 -7.370 -2.033 -1.143 1.00 0.34 H new ATOM 0 HG11 VAL A 29 -7.787 0.333 -1.796 1.00 0.86 H new ATOM 0 HG12 VAL A 29 -6.956 0.150 -0.233 1.00 0.86 H new ATOM 0 HG13 VAL A 29 -6.036 0.630 -1.678 1.00 0.86 H new ATOM 0 HG21 VAL A 29 -7.635 -1.246 -3.485 1.00 0.60 H new ATOM 0 HG22 VAL A 29 -5.862 -1.181 -3.620 1.00 0.60 H new ATOM 0 HG23 VAL A 29 -6.675 -2.736 -3.325 1.00 0.60 H new ATOM 514 N TYR A 30 -3.753 -0.795 0.415 1.00 0.33 N ATOM 515 CA TYR A 30 -3.301 -0.053 1.559 1.00 0.34 C ATOM 516 C TYR A 30 -3.190 1.417 1.191 1.00 0.34 C ATOM 517 O TYR A 30 -3.086 1.749 0.011 1.00 0.45 O ATOM 518 CB TYR A 30 -1.943 -0.618 1.928 1.00 0.38 C ATOM 519 CG TYR A 30 -2.013 -1.988 2.557 1.00 0.41 C ATOM 520 CD1 TYR A 30 -1.986 -3.124 1.734 1.00 1.98 C ATOM 521 CD2 TYR A 30 -2.134 -2.135 3.950 1.00 1.71 C ATOM 522 CE1 TYR A 30 -2.020 -4.404 2.304 1.00 2.09 C ATOM 523 CE2 TYR A 30 -2.194 -3.423 4.509 1.00 1.63 C ATOM 524 CZ TYR A 30 -2.113 -4.566 3.696 1.00 0.65 C ATOM 525 OH TYR A 30 -2.165 -5.809 4.251 1.00 0.83 O ATOM 0 H TYR A 30 -3.052 -0.883 -0.321 1.00 0.33 H new ATOM 0 HA TYR A 30 -3.991 -0.136 2.398 1.00 0.34 H new ATOM 0 HB2 TYR A 30 -1.324 -0.669 1.032 1.00 0.38 H new ATOM 0 HB3 TYR A 30 -1.449 0.066 2.619 1.00 0.38 H new ATOM 0 HD1 TYR A 30 -1.939 -3.012 0.661 1.00 1.98 H new ATOM 0 HD2 TYR A 30 -2.181 -1.264 4.586 1.00 1.71 H new ATOM 0 HE1 TYR A 30 -1.974 -5.274 1.666 1.00 2.09 H new ATOM 0 HE2 TYR A 30 -2.304 -3.536 5.577 1.00 1.63 H new ATOM 0 HH TYR A 30 -2.227 -5.730 5.226 1.00 0.83 H new ATOM 535 N ASP A 31 -3.152 2.276 2.207 1.00 0.32 N ATOM 536 CA ASP A 31 -3.018 3.714 2.099 1.00 0.31 C ATOM 537 C ASP A 31 -2.082 4.155 3.196 1.00 0.36 C ATOM 538 O ASP A 31 -2.383 3.972 4.373 1.00 0.54 O ATOM 539 CB ASP A 31 -4.370 4.388 2.297 1.00 0.38 C ATOM 540 CG ASP A 31 -4.311 5.907 2.163 1.00 0.46 C ATOM 541 OD1 ASP A 31 -3.192 6.450 2.053 1.00 1.61 O ATOM 542 OD2 ASP A 31 -5.404 6.510 2.065 1.00 1.83 O ATOM 0 H ASP A 31 -3.218 1.964 3.176 1.00 0.32 H new ATOM 0 HA ASP A 31 -2.638 3.987 1.114 1.00 0.31 H new ATOM 0 HB2 ASP A 31 -5.076 3.993 1.567 1.00 0.38 H new ATOM 0 HB3 ASP A 31 -4.755 4.132 3.284 1.00 0.38 H new ATOM 547 N LEU A 32 -0.928 4.680 2.809 1.00 0.39 N ATOM 548 CA LEU A 32 0.073 5.129 3.745 1.00 0.49 C ATOM 549 C LEU A 32 0.379 6.611 3.498 1.00 0.40 C ATOM 550 O LEU A 32 1.462 7.078 3.820 1.00 0.45 O ATOM 551 CB LEU A 32 1.315 4.219 3.727 1.00 0.70 C ATOM 552 CG LEU A 32 1.256 2.858 3.016 1.00 0.46 C ATOM 553 CD1 LEU A 32 2.689 2.332 2.951 1.00 0.43 C ATOM 554 CD2 LEU A 32 0.415 1.832 3.778 1.00 0.53 C ATOM 0 H LEU A 32 -0.666 4.804 1.831 1.00 0.39 H new ATOM 0 HA LEU A 32 -0.313 5.050 4.761 1.00 0.49 H new ATOM 0 HB2 LEU A 32 2.127 4.787 3.274 1.00 0.70 H new ATOM 0 HB3 LEU A 32 1.596 4.032 4.763 1.00 0.70 H new ATOM 0 HG LEU A 32 0.800 2.996 2.035 1.00 0.46 H new ATOM 0 HD11 LEU A 32 2.699 1.363 2.452 1.00 0.43 H new ATOM 0 HD12 LEU A 32 3.309 3.034 2.393 1.00 0.43 H new ATOM 0 HD13 LEU A 32 3.083 2.224 3.962 1.00 0.43 H new ATOM 0 HD21 LEU A 32 0.408 0.889 3.231 1.00 0.53 H new ATOM 0 HD22 LEU A 32 0.843 1.674 4.768 1.00 0.53 H new ATOM 0 HD23 LEU A 32 -0.606 2.201 3.879 1.00 0.53 H new ATOM 566 N THR A 33 -0.563 7.384 2.955 1.00 0.37 N ATOM 567 CA THR A 33 -0.410 8.827 2.769 1.00 0.37 C ATOM 568 C THR A 33 0.044 9.515 4.044 1.00 0.38 C ATOM 569 O THR A 33 1.053 10.213 4.042 1.00 0.43 O ATOM 570 CB THR A 33 -1.714 9.421 2.211 1.00 0.51 C ATOM 571 OG1 THR A 33 -1.449 9.754 0.873 1.00 0.93 O ATOM 572 CG2 THR A 33 -2.198 10.713 2.859 1.00 0.87 C ATOM 0 H THR A 33 -1.460 7.023 2.630 1.00 0.37 H new ATOM 0 HA THR A 33 0.380 9.005 2.039 1.00 0.37 H new ATOM 0 HB THR A 33 -2.486 8.672 2.388 1.00 0.51 H new ATOM 0 HG1 THR A 33 -0.971 10.609 0.837 1.00 0.93 H new ATOM 0 HG21 THR A 33 -3.124 11.034 2.382 1.00 0.87 H new ATOM 0 HG22 THR A 33 -2.376 10.543 3.921 1.00 0.87 H new ATOM 0 HG23 THR A 33 -1.440 11.487 2.738 1.00 0.87 H new ATOM 580 N LYS A 34 -0.668 9.313 5.151 1.00 0.49 N ATOM 581 CA LYS A 34 -0.325 10.016 6.379 1.00 0.57 C ATOM 582 C LYS A 34 0.887 9.363 7.043 1.00 0.54 C ATOM 583 O LYS A 34 1.377 9.859 8.046 1.00 0.66 O ATOM 584 CB LYS A 34 -1.565 10.082 7.285 1.00 0.75 C ATOM 585 CG LYS A 34 -1.625 11.362 8.130 1.00 1.37 C ATOM 586 CD LYS A 34 -1.072 11.208 9.552 1.00 1.51 C ATOM 587 CE LYS A 34 -1.472 12.440 10.371 1.00 2.21 C ATOM 588 NZ LYS A 34 -2.450 12.111 11.431 1.00 2.38 N ATOM 0 H LYS A 34 -1.467 8.683 5.221 1.00 0.49 H new ATOM 0 HA LYS A 34 -0.030 11.043 6.165 1.00 0.57 H new ATOM 0 HB2 LYS A 34 -2.462 10.018 6.669 1.00 0.75 H new ATOM 0 HB3 LYS A 34 -1.571 9.216 7.947 1.00 0.75 H new ATOM 0 HG2 LYS A 34 -1.067 12.147 7.619 1.00 1.37 H new ATOM 0 HG3 LYS A 34 -2.661 11.695 8.190 1.00 1.37 H new ATOM 0 HD2 LYS A 34 -1.466 10.303 10.014 1.00 1.51 H new ATOM 0 HD3 LYS A 34 0.013 11.107 9.527 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -0.582 12.879 10.823 1.00 2.21 H new ATOM 0 HE3 LYS A 34 -1.897 13.193 9.708 1.00 2.21 H new ATOM 0 HZ1 LYS A 34 -2.692 12.973 11.960 1.00 2.38 H new ATOM 0 HZ2 LYS A 34 -3.310 11.716 10.999 1.00 2.38 H new ATOM 0 HZ3 LYS A 34 -2.036 11.412 12.080 1.00 2.38 H new ATOM 602 N PHE A 35 1.374 8.262 6.468 1.00 0.45 N ATOM 603 CA PHE A 35 2.491 7.482 6.944 1.00 0.44 C ATOM 604 C PHE A 35 3.714 7.714 6.077 1.00 0.37 C ATOM 605 O PHE A 35 4.782 7.236 6.412 1.00 0.43 O ATOM 606 CB PHE A 35 2.109 6.016 6.845 1.00 0.43 C ATOM 607 CG PHE A 35 3.061 5.023 7.486 1.00 0.37 C ATOM 608 CD1 PHE A 35 3.381 5.100 8.855 1.00 2.12 C ATOM 609 CD2 PHE A 35 3.620 3.994 6.709 1.00 2.04 C ATOM 610 CE1 PHE A 35 4.280 4.179 9.425 1.00 2.09 C ATOM 611 CE2 PHE A 35 4.469 3.042 7.286 1.00 2.08 C ATOM 612 CZ PHE A 35 4.835 3.152 8.638 1.00 0.33 C ATOM 0 H PHE A 35 0.970 7.880 5.613 1.00 0.45 H new ATOM 0 HA PHE A 35 2.724 7.771 7.969 1.00 0.44 H new ATOM 0 HB2 PHE A 35 1.126 5.888 7.299 1.00 0.43 H new ATOM 0 HB3 PHE A 35 2.009 5.760 5.790 1.00 0.43 H new ATOM 0 HD1 PHE A 35 2.935 5.868 9.470 1.00 2.12 H new ATOM 0 HD2 PHE A 35 3.392 3.937 5.655 1.00 2.04 H new ATOM 0 HE1 PHE A 35 4.545 4.260 10.469 1.00 2.09 H new ATOM 0 HE2 PHE A 35 4.843 2.222 6.691 1.00 2.08 H new ATOM 0 HZ PHE A 35 5.537 2.454 9.070 1.00 0.33 H new ATOM 622 N LEU A 36 3.593 8.422 4.957 1.00 0.32 N ATOM 623 CA LEU A 36 4.738 8.764 4.130 1.00 0.36 C ATOM 624 C LEU A 36 5.825 9.411 4.961 1.00 0.47 C ATOM 625 O LEU A 36 6.898 8.841 5.144 1.00 0.52 O ATOM 626 CB LEU A 36 4.277 9.661 2.967 1.00 0.37 C ATOM 627 CG LEU A 36 3.635 8.946 1.773 1.00 0.43 C ATOM 628 CD1 LEU A 36 3.400 9.960 0.644 1.00 1.01 C ATOM 629 CD2 LEU A 36 4.515 7.799 1.295 1.00 0.59 C ATOM 0 H LEU A 36 2.703 8.771 4.602 1.00 0.32 H new ATOM 0 HA LEU A 36 5.170 7.858 3.706 1.00 0.36 H new ATOM 0 HB2 LEU A 36 3.562 10.386 3.356 1.00 0.37 H new ATOM 0 HB3 LEU A 36 5.138 10.224 2.607 1.00 0.37 H new ATOM 0 HG LEU A 36 2.678 8.523 2.079 1.00 0.43 H new ATOM 0 HD11 LEU A 36 2.943 9.456 -0.208 1.00 1.01 H new ATOM 0 HD12 LEU A 36 2.737 10.750 0.997 1.00 1.01 H new ATOM 0 HD13 LEU A 36 4.353 10.394 0.341 1.00 1.01 H new ATOM 0 HD21 LEU A 36 4.040 7.305 0.447 1.00 0.59 H new ATOM 0 HD22 LEU A 36 5.487 8.188 0.991 1.00 0.59 H new ATOM 0 HD23 LEU A 36 4.649 7.081 2.104 1.00 0.59 H new ATOM 641 N GLU A 37 5.529 10.566 5.534 1.00 0.63 N ATOM 642 CA GLU A 37 6.487 11.263 6.371 1.00 0.78 C ATOM 643 C GLU A 37 6.511 10.677 7.794 1.00 0.80 C ATOM 644 O GLU A 37 7.059 11.288 8.707 1.00 1.09 O ATOM 645 CB GLU A 37 6.168 12.761 6.315 1.00 0.95 C ATOM 646 CG GLU A 37 6.392 13.281 4.885 1.00 1.49 C ATOM 647 CD GLU A 37 5.982 14.748 4.756 1.00 1.90 C ATOM 648 OE1 GLU A 37 6.772 15.609 5.203 1.00 2.66 O ATOM 649 OE2 GLU A 37 4.872 14.986 4.231 1.00 2.77 O ATOM 0 H GLU A 37 4.631 11.040 5.434 1.00 0.63 H new ATOM 0 HA GLU A 37 7.503 11.125 6.001 1.00 0.78 H new ATOM 0 HB2 GLU A 37 5.136 12.935 6.619 1.00 0.95 H new ATOM 0 HB3 GLU A 37 6.803 13.305 7.015 1.00 0.95 H new ATOM 0 HG2 GLU A 37 7.442 13.170 4.616 1.00 1.49 H new ATOM 0 HG3 GLU A 37 5.817 12.678 4.182 1.00 1.49 H new ATOM 656 N GLU A 38 5.931 9.487 7.996 1.00 0.66 N ATOM 657 CA GLU A 38 5.855 8.795 9.274 1.00 0.70 C ATOM 658 C GLU A 38 6.439 7.370 9.209 1.00 0.60 C ATOM 659 O GLU A 38 6.525 6.715 10.247 1.00 0.71 O ATOM 660 CB GLU A 38 4.384 8.745 9.723 1.00 0.83 C ATOM 661 CG GLU A 38 4.172 9.300 11.131 1.00 1.13 C ATOM 662 CD GLU A 38 2.943 8.705 11.835 1.00 1.18 C ATOM 663 OE1 GLU A 38 2.034 8.204 11.133 1.00 2.07 O ATOM 664 OE2 GLU A 38 2.921 8.766 13.084 1.00 1.92 O ATOM 0 H GLU A 38 5.487 8.966 7.240 1.00 0.66 H new ATOM 0 HA GLU A 38 6.457 9.347 9.995 1.00 0.70 H new ATOM 0 HB2 GLU A 38 3.775 9.312 9.019 1.00 0.83 H new ATOM 0 HB3 GLU A 38 4.034 7.713 9.688 1.00 0.83 H new ATOM 0 HG2 GLU A 38 5.059 9.100 11.731 1.00 1.13 H new ATOM 0 HG3 GLU A 38 4.062 10.383 11.075 1.00 1.13 H new ATOM 671 N HIS A 39 6.830 6.871 8.026 1.00 0.51 N ATOM 672 CA HIS A 39 7.345 5.517 7.857 1.00 0.49 C ATOM 673 C HIS A 39 8.790 5.537 8.316 1.00 0.55 C ATOM 674 O HIS A 39 9.576 6.321 7.786 1.00 0.90 O ATOM 675 CB HIS A 39 7.224 5.019 6.408 1.00 0.55 C ATOM 676 CG HIS A 39 7.879 3.682 6.073 1.00 0.37 C ATOM 677 ND1 HIS A 39 8.774 3.532 5.051 1.00 0.52 N ATOM 678 CD2 HIS A 39 7.608 2.417 6.549 1.00 0.39 C ATOM 679 CE1 HIS A 39 9.026 2.230 4.879 1.00 0.55 C ATOM 680 NE2 HIS A 39 8.321 1.501 5.756 1.00 0.35 N ATOM 0 H HIS A 39 6.795 7.405 7.158 1.00 0.51 H new ATOM 0 HA HIS A 39 6.755 4.818 8.450 1.00 0.49 H new ATOM 0 HB2 HIS A 39 6.164 4.947 6.163 1.00 0.55 H new ATOM 0 HB3 HIS A 39 7.652 5.778 5.753 1.00 0.55 H new ATOM 0 HD1 HIS A 39 9.184 4.291 4.507 1.00 0.52 H new ATOM 0 HD2 HIS A 39 6.964 2.174 7.381 1.00 0.39 H new ATOM 0 HE1 HIS A 39 9.701 1.824 4.140 1.00 0.55 H new ATOM 688 N PRO A 40 9.145 4.708 9.302 1.00 0.54 N ATOM 689 CA PRO A 40 10.493 4.638 9.812 1.00 0.56 C ATOM 690 C PRO A 40 11.395 3.989 8.764 1.00 1.01 C ATOM 691 O PRO A 40 11.564 2.776 8.714 1.00 1.96 O ATOM 692 CB PRO A 40 10.387 3.874 11.135 1.00 0.78 C ATOM 693 CG PRO A 40 9.114 3.036 10.998 1.00 1.19 C ATOM 694 CD PRO A 40 8.259 3.786 9.988 1.00 1.00 C ATOM 0 HA PRO A 40 10.951 5.608 10.007 1.00 0.56 H new ATOM 0 HB2 PRO A 40 11.261 3.243 11.299 1.00 0.78 H new ATOM 0 HB3 PRO A 40 10.323 4.556 11.982 1.00 0.78 H new ATOM 0 HG2 PRO A 40 9.340 2.027 10.652 1.00 1.19 H new ATOM 0 HG3 PRO A 40 8.601 2.938 11.955 1.00 1.19 H new ATOM 0 HD2 PRO A 40 7.796 3.096 9.283 1.00 1.00 H new ATOM 0 HD3 PRO A 40 7.451 4.322 10.486 1.00 1.00 H new ATOM 702 N GLY A 41 11.952 4.817 7.881 1.00 0.61 N ATOM 703 CA GLY A 41 12.816 4.356 6.818 1.00 1.06 C ATOM 704 C GLY A 41 12.838 5.363 5.686 1.00 0.57 C ATOM 705 O GLY A 41 13.773 6.148 5.573 1.00 0.70 O ATOM 0 H GLY A 41 11.811 5.827 7.891 1.00 0.61 H new ATOM 0 HA2 GLY A 41 13.826 4.206 7.200 1.00 1.06 H new ATOM 0 HA3 GLY A 41 12.468 3.391 6.449 1.00 1.06 H new ATOM 709 N GLY A 42 11.822 5.324 4.825 1.00 0.59 N ATOM 710 CA GLY A 42 11.768 6.226 3.687 1.00 0.75 C ATOM 711 C GLY A 42 10.353 6.434 3.181 1.00 0.69 C ATOM 712 O GLY A 42 9.581 5.493 3.078 1.00 1.40 O ATOM 0 H GLY A 42 11.033 4.681 4.897 1.00 0.59 H new ATOM 0 HA2 GLY A 42 12.195 7.188 3.969 1.00 0.75 H new ATOM 0 HA3 GLY A 42 12.384 5.827 2.881 1.00 0.75 H new ATOM 716 N GLU A 43 10.035 7.655 2.781 1.00 0.58 N ATOM 717 CA GLU A 43 8.784 7.942 2.083 1.00 0.48 C ATOM 718 C GLU A 43 8.842 7.639 0.580 1.00 0.50 C ATOM 719 O GLU A 43 7.829 7.301 -0.028 1.00 0.50 O ATOM 720 CB GLU A 43 8.407 9.405 2.318 1.00 0.63 C ATOM 721 CG GLU A 43 9.339 10.440 1.668 1.00 1.16 C ATOM 722 CD GLU A 43 8.584 11.403 0.745 1.00 2.31 C ATOM 723 OE1 GLU A 43 7.987 10.913 -0.242 1.00 3.61 O ATOM 724 OE2 GLU A 43 8.639 12.620 1.021 1.00 2.96 O ATOM 0 H GLU A 43 10.629 8.471 2.928 1.00 0.58 H new ATOM 0 HA GLU A 43 8.022 7.279 2.493 1.00 0.48 H new ATOM 0 HB2 GLU A 43 7.396 9.566 1.944 1.00 0.63 H new ATOM 0 HB3 GLU A 43 8.382 9.588 3.392 1.00 0.63 H new ATOM 0 HG2 GLU A 43 9.846 11.009 2.447 1.00 1.16 H new ATOM 0 HG3 GLU A 43 10.111 9.923 1.097 1.00 1.16 H new ATOM 731 N GLU A 44 10.021 7.743 -0.039 1.00 0.57 N ATOM 732 CA GLU A 44 10.095 7.623 -1.507 1.00 0.62 C ATOM 733 C GLU A 44 9.892 6.182 -1.918 1.00 0.57 C ATOM 734 O GLU A 44 9.188 5.912 -2.891 1.00 0.54 O ATOM 735 CB GLU A 44 11.411 8.118 -2.111 1.00 0.74 C ATOM 736 CG GLU A 44 11.403 7.938 -3.644 1.00 1.33 C ATOM 737 CD GLU A 44 12.723 8.375 -4.269 1.00 2.18 C ATOM 738 OE1 GLU A 44 13.695 7.598 -4.144 1.00 3.37 O ATOM 739 OE2 GLU A 44 12.739 9.480 -4.859 1.00 2.77 O ATOM 0 H GLU A 44 10.913 7.905 0.429 1.00 0.57 H new ATOM 0 HA GLU A 44 9.303 8.265 -1.892 1.00 0.62 H new ATOM 0 HB2 GLU A 44 11.559 9.169 -1.863 1.00 0.74 H new ATOM 0 HB3 GLU A 44 12.246 7.567 -1.679 1.00 0.74 H new ATOM 0 HG2 GLU A 44 11.214 6.892 -3.887 1.00 1.33 H new ATOM 0 HG3 GLU A 44 10.587 8.518 -4.074 1.00 1.33 H new ATOM 746 N VAL A 45 10.436 5.245 -1.135 1.00 0.57 N ATOM 747 CA VAL A 45 10.119 3.844 -1.369 1.00 0.53 C ATOM 748 C VAL A 45 8.612 3.611 -1.392 1.00 0.46 C ATOM 749 O VAL A 45 8.141 2.631 -1.956 1.00 0.62 O ATOM 750 CB VAL A 45 10.780 2.980 -0.291 1.00 0.55 C ATOM 751 CG1 VAL A 45 12.281 2.855 -0.559 1.00 1.02 C ATOM 752 CG2 VAL A 45 10.551 3.526 1.121 1.00 0.92 C ATOM 0 H VAL A 45 11.075 5.426 -0.361 1.00 0.57 H new ATOM 0 HA VAL A 45 10.509 3.561 -2.347 1.00 0.53 H new ATOM 0 HB VAL A 45 10.311 1.997 -0.342 1.00 0.55 H new ATOM 0 HG11 VAL A 45 12.739 2.238 0.215 1.00 1.02 H new ATOM 0 HG12 VAL A 45 12.439 2.392 -1.533 1.00 1.02 H new ATOM 0 HG13 VAL A 45 12.736 3.845 -0.550 1.00 1.02 H new ATOM 0 HG21 VAL A 45 11.041 2.876 1.846 1.00 0.92 H new ATOM 0 HG22 VAL A 45 10.968 4.531 1.195 1.00 0.92 H new ATOM 0 HG23 VAL A 45 9.482 3.561 1.329 1.00 0.92 H new ATOM 762 N LEU A 46 7.825 4.513 -0.805 1.00 0.47 N ATOM 763 CA LEU A 46 6.385 4.231 -0.816 1.00 0.42 C ATOM 764 C LEU A 46 5.762 4.729 -2.115 1.00 0.39 C ATOM 765 O LEU A 46 4.756 4.189 -2.567 1.00 0.40 O ATOM 766 CB LEU A 46 5.720 4.820 0.423 1.00 0.45 C ATOM 767 CG LEU A 46 6.366 4.324 1.731 1.00 0.43 C ATOM 768 CD1 LEU A 46 5.398 4.399 2.918 1.00 0.55 C ATOM 769 CD2 LEU A 46 6.855 2.878 1.660 1.00 0.53 C ATOM 0 H LEU A 46 8.122 5.376 -0.351 1.00 0.47 H new ATOM 0 HA LEU A 46 6.223 3.154 -0.778 1.00 0.42 H new ATOM 0 HB2 LEU A 46 5.780 5.908 0.381 1.00 0.45 H new ATOM 0 HB3 LEU A 46 4.662 4.559 0.422 1.00 0.45 H new ATOM 0 HG LEU A 46 7.215 4.993 1.872 1.00 0.43 H new ATOM 0 HD11 LEU A 46 5.897 4.039 3.818 1.00 0.55 H new ATOM 0 HD12 LEU A 46 5.083 5.432 3.066 1.00 0.55 H new ATOM 0 HD13 LEU A 46 4.525 3.779 2.715 1.00 0.55 H new ATOM 0 HD21 LEU A 46 7.298 2.596 2.615 1.00 0.53 H new ATOM 0 HD22 LEU A 46 6.014 2.220 1.442 1.00 0.53 H new ATOM 0 HD23 LEU A 46 7.602 2.785 0.872 1.00 0.53 H new ATOM 781 N ARG A 47 6.381 5.725 -2.749 1.00 0.41 N ATOM 782 CA ARG A 47 5.917 6.312 -3.994 1.00 0.39 C ATOM 783 C ARG A 47 6.428 5.550 -5.215 1.00 0.41 C ATOM 784 O ARG A 47 5.824 5.638 -6.277 1.00 0.46 O ATOM 785 CB ARG A 47 6.359 7.778 -4.043 1.00 0.43 C ATOM 786 CG ARG A 47 5.248 8.651 -4.633 1.00 0.86 C ATOM 787 CD ARG A 47 5.672 10.122 -4.600 1.00 1.16 C ATOM 788 NE ARG A 47 6.396 10.499 -5.825 1.00 1.91 N ATOM 789 CZ ARG A 47 7.524 11.218 -5.908 1.00 2.73 C ATOM 790 NH1 ARG A 47 8.170 11.624 -4.813 1.00 3.37 N ATOM 791 NH2 ARG A 47 8.000 11.541 -7.113 1.00 3.69 N ATOM 0 H ARG A 47 7.238 6.152 -2.398 1.00 0.41 H new ATOM 0 HA ARG A 47 4.829 6.250 -4.024 1.00 0.39 H new ATOM 0 HB2 ARG A 47 6.607 8.123 -3.039 1.00 0.43 H new ATOM 0 HB3 ARG A 47 7.263 7.872 -4.645 1.00 0.43 H new ATOM 0 HG2 ARG A 47 5.039 8.346 -5.658 1.00 0.86 H new ATOM 0 HG3 ARG A 47 4.327 8.516 -4.066 1.00 0.86 H new ATOM 0 HD2 ARG A 47 4.791 10.754 -4.487 1.00 1.16 H new ATOM 0 HD3 ARG A 47 6.306 10.300 -3.731 1.00 1.16 H new ATOM 0 HE ARG A 47 5.996 10.178 -6.707 1.00 1.91 H new ATOM 0 HH11 ARG A 47 7.807 11.388 -3.890 1.00 3.37 H new ATOM 0 HH12 ARG A 47 9.027 12.170 -4.900 1.00 3.37 H new ATOM 0 HH21 ARG A 47 7.506 11.241 -7.954 1.00 3.69 H new ATOM 0 HH22 ARG A 47 8.857 12.088 -7.193 1.00 3.69 H new ATOM 805 N GLU A 48 7.514 4.790 -5.079 1.00 0.42 N ATOM 806 CA GLU A 48 8.059 3.993 -6.172 1.00 0.46 C ATOM 807 C GLU A 48 7.146 2.806 -6.479 1.00 0.43 C ATOM 808 O GLU A 48 6.989 2.420 -7.634 1.00 0.64 O ATOM 809 CB GLU A 48 9.464 3.512 -5.780 1.00 0.52 C ATOM 810 CG GLU A 48 10.576 4.418 -6.320 1.00 0.54 C ATOM 811 CD GLU A 48 11.405 3.669 -7.365 1.00 0.95 C ATOM 812 OE1 GLU A 48 11.028 3.743 -8.555 1.00 2.29 O ATOM 813 OE2 GLU A 48 12.374 2.991 -6.956 1.00 1.59 O ATOM 0 H GLU A 48 8.039 4.711 -4.208 1.00 0.42 H new ATOM 0 HA GLU A 48 8.122 4.602 -7.074 1.00 0.46 H new ATOM 0 HB2 GLU A 48 9.536 3.464 -4.693 1.00 0.52 H new ATOM 0 HB3 GLU A 48 9.613 2.499 -6.154 1.00 0.52 H new ATOM 0 HG2 GLU A 48 10.142 5.314 -6.763 1.00 0.54 H new ATOM 0 HG3 GLU A 48 11.218 4.746 -5.502 1.00 0.54 H new ATOM 820 N GLN A 49 6.507 2.236 -5.457 1.00 0.37 N ATOM 821 CA GLN A 49 5.596 1.118 -5.606 1.00 0.37 C ATOM 822 C GLN A 49 4.146 1.583 -5.471 1.00 0.34 C ATOM 823 O GLN A 49 3.220 0.778 -5.557 1.00 0.37 O ATOM 824 CB GLN A 49 5.917 0.104 -4.518 1.00 0.37 C ATOM 825 CG GLN A 49 7.211 -0.682 -4.726 1.00 0.62 C ATOM 826 CD GLN A 49 8.488 0.113 -4.970 1.00 1.64 C ATOM 827 OE1 GLN A 49 8.874 0.951 -4.172 1.00 3.77 O ATOM 828 NE2 GLN A 49 9.206 -0.164 -6.053 1.00 1.42 N ATOM 0 H GLN A 49 6.614 2.548 -4.492 1.00 0.37 H new ATOM 0 HA GLN A 49 5.715 0.672 -6.594 1.00 0.37 H new ATOM 0 HB2 GLN A 49 5.977 0.626 -3.563 1.00 0.37 H new ATOM 0 HB3 GLN A 49 5.089 -0.601 -4.445 1.00 0.37 H new ATOM 0 HG2 GLN A 49 7.368 -1.309 -3.848 1.00 0.62 H new ATOM 0 HG3 GLN A 49 7.065 -1.351 -5.574 1.00 0.62 H new ATOM 0 HE21 GLN A 49 8.878 -0.866 -6.717 1.00 1.42 H new ATOM 0 HE22 GLN A 49 10.085 0.325 -6.221 1.00 1.42 H new ATOM 837 N ALA A 50 3.934 2.876 -5.232 1.00 0.38 N ATOM 838 CA ALA A 50 2.608 3.445 -5.105 1.00 0.39 C ATOM 839 C ALA A 50 1.754 3.134 -6.329 1.00 0.34 C ATOM 840 O ALA A 50 2.224 3.153 -7.464 1.00 0.42 O ATOM 841 CB ALA A 50 2.716 4.949 -4.911 1.00 0.56 C ATOM 0 H ALA A 50 4.686 3.556 -5.122 1.00 0.38 H new ATOM 0 HA ALA A 50 2.123 2.998 -4.237 1.00 0.39 H new ATOM 0 HB1 ALA A 50 1.718 5.376 -4.816 1.00 0.56 H new ATOM 0 HB2 ALA A 50 3.289 5.159 -4.008 1.00 0.56 H new ATOM 0 HB3 ALA A 50 3.219 5.392 -5.771 1.00 0.56 H new ATOM 847 N GLY A 51 0.471 2.871 -6.089 1.00 0.31 N ATOM 848 CA GLY A 51 -0.473 2.438 -7.103 1.00 0.37 C ATOM 849 C GLY A 51 -0.004 1.187 -7.850 1.00 0.39 C ATOM 850 O GLY A 51 -0.464 0.936 -8.962 1.00 0.47 O ATOM 0 H GLY A 51 0.055 2.957 -5.162 1.00 0.31 H new ATOM 0 HA2 GLY A 51 -1.436 2.237 -6.635 1.00 0.37 H new ATOM 0 HA3 GLY A 51 -0.629 3.246 -7.818 1.00 0.37 H new ATOM 854 N GLY A 52 0.922 0.419 -7.271 1.00 0.39 N ATOM 855 CA GLY A 52 1.609 -0.674 -7.925 1.00 0.46 C ATOM 856 C GLY A 52 1.884 -1.771 -6.911 1.00 0.48 C ATOM 857 O GLY A 52 1.451 -1.686 -5.762 1.00 0.49 O ATOM 0 H GLY A 52 1.217 0.553 -6.304 1.00 0.39 H new ATOM 0 HA2 GLY A 52 1.003 -1.063 -8.743 1.00 0.46 H new ATOM 0 HA3 GLY A 52 2.544 -0.322 -8.361 1.00 0.46 H new ATOM 861 N ASP A 53 2.563 -2.831 -7.347 1.00 0.55 N ATOM 862 CA ASP A 53 2.841 -3.945 -6.460 1.00 0.55 C ATOM 863 C ASP A 53 4.018 -3.582 -5.579 1.00 0.53 C ATOM 864 O ASP A 53 5.135 -3.411 -6.063 1.00 0.87 O ATOM 865 CB ASP A 53 3.156 -5.226 -7.236 1.00 0.63 C ATOM 866 CG ASP A 53 3.005 -6.432 -6.311 1.00 1.82 C ATOM 867 OD1 ASP A 53 2.020 -6.438 -5.542 1.00 2.90 O ATOM 868 OD2 ASP A 53 3.883 -7.317 -6.321 1.00 3.06 O ATOM 0 H ASP A 53 2.923 -2.936 -8.295 1.00 0.55 H new ATOM 0 HA ASP A 53 1.953 -4.136 -5.858 1.00 0.55 H new ATOM 0 HB2 ASP A 53 2.484 -5.322 -8.089 1.00 0.63 H new ATOM 0 HB3 ASP A 53 4.170 -5.183 -7.633 1.00 0.63 H new ATOM 873 N ALA A 54 3.771 -3.445 -4.283 1.00 0.46 N ATOM 874 CA ALA A 54 4.838 -3.290 -3.320 1.00 0.46 C ATOM 875 C ALA A 54 5.224 -4.635 -2.719 1.00 0.57 C ATOM 876 O ALA A 54 6.155 -4.669 -1.931 1.00 0.59 O ATOM 877 CB ALA A 54 4.398 -2.296 -2.243 1.00 0.64 C ATOM 0 H ALA A 54 2.834 -3.439 -3.879 1.00 0.46 H new ATOM 0 HA ALA A 54 5.726 -2.898 -3.817 1.00 0.46 H new ATOM 0 HB1 ALA A 54 5.198 -2.173 -1.512 1.00 0.64 H new ATOM 0 HB2 ALA A 54 4.178 -1.333 -2.704 1.00 0.64 H new ATOM 0 HB3 ALA A 54 3.505 -2.672 -1.744 1.00 0.64 H new ATOM 883 N THR A 55 4.531 -5.731 -3.031 1.00 0.71 N ATOM 884 CA THR A 55 4.701 -6.991 -2.335 1.00 0.79 C ATOM 885 C THR A 55 6.126 -7.506 -2.384 1.00 0.70 C ATOM 886 O THR A 55 6.638 -7.912 -1.346 1.00 0.66 O ATOM 887 CB THR A 55 3.718 -8.003 -2.922 1.00 0.95 C ATOM 888 OG1 THR A 55 2.424 -7.441 -2.953 1.00 1.36 O ATOM 889 CG2 THR A 55 3.682 -9.239 -2.044 1.00 0.96 C ATOM 0 H THR A 55 3.836 -5.762 -3.777 1.00 0.71 H new ATOM 0 HA THR A 55 4.489 -6.834 -1.277 1.00 0.79 H new ATOM 0 HB THR A 55 4.037 -8.266 -3.931 1.00 0.95 H new ATOM 0 HG1 THR A 55 2.247 -7.077 -3.845 1.00 1.36 H new ATOM 0 HG21 THR A 55 2.981 -9.962 -2.462 1.00 0.96 H new ATOM 0 HG22 THR A 55 4.677 -9.682 -1.999 1.00 0.96 H new ATOM 0 HG23 THR A 55 3.362 -8.962 -1.039 1.00 0.96 H new ATOM 897 N GLU A 56 6.788 -7.455 -3.542 1.00 0.70 N ATOM 898 CA GLU A 56 8.179 -7.883 -3.624 1.00 0.66 C ATOM 899 C GLU A 56 9.039 -7.138 -2.603 1.00 0.55 C ATOM 900 O GLU A 56 9.929 -7.726 -2.000 1.00 0.68 O ATOM 901 CB GLU A 56 8.729 -7.659 -5.040 1.00 0.77 C ATOM 902 CG GLU A 56 8.391 -8.827 -5.972 1.00 1.79 C ATOM 903 CD GLU A 56 9.304 -8.834 -7.201 1.00 2.31 C ATOM 904 OE1 GLU A 56 10.441 -9.339 -7.062 1.00 3.22 O ATOM 905 OE2 GLU A 56 8.861 -8.341 -8.261 1.00 2.96 O ATOM 0 H GLU A 56 6.388 -7.127 -4.421 1.00 0.70 H new ATOM 0 HA GLU A 56 8.218 -8.948 -3.396 1.00 0.66 H new ATOM 0 HB2 GLU A 56 8.316 -6.737 -5.449 1.00 0.77 H new ATOM 0 HB3 GLU A 56 9.811 -7.532 -4.994 1.00 0.77 H new ATOM 0 HG2 GLU A 56 8.495 -9.768 -5.433 1.00 1.79 H new ATOM 0 HG3 GLU A 56 7.351 -8.754 -6.289 1.00 1.79 H new ATOM 912 N ASN A 57 8.762 -5.855 -2.370 1.00 0.54 N ATOM 913 CA ASN A 57 9.517 -5.059 -1.428 1.00 0.53 C ATOM 914 C ASN A 57 9.143 -5.459 -0.016 1.00 0.55 C ATOM 915 O ASN A 57 10.023 -5.744 0.791 1.00 0.56 O ATOM 916 CB ASN A 57 9.215 -3.571 -1.608 1.00 0.58 C ATOM 917 CG ASN A 57 9.262 -3.122 -3.059 1.00 1.58 C ATOM 918 OD1 ASN A 57 8.395 -3.475 -3.848 1.00 3.14 O ATOM 919 ND2 ASN A 57 10.253 -2.327 -3.435 1.00 1.60 N ATOM 0 H ASN A 57 8.008 -5.348 -2.833 1.00 0.54 H new ATOM 0 HA ASN A 57 10.578 -5.233 -1.607 1.00 0.53 H new ATOM 0 HB2 ASN A 57 8.228 -3.355 -1.199 1.00 0.58 H new ATOM 0 HB3 ASN A 57 9.933 -2.989 -1.031 1.00 0.58 H new ATOM 0 HD21 ASN A 57 10.304 -1.997 -4.399 1.00 1.60 H new ATOM 0 HD22 ASN A 57 10.965 -2.045 -2.761 1.00 1.60 H new ATOM 926 N PHE A 58 7.842 -5.459 0.298 1.00 0.65 N ATOM 927 CA PHE A 58 7.454 -5.825 1.677 1.00 0.65 C ATOM 928 C PHE A 58 8.048 -7.176 2.103 1.00 0.63 C ATOM 929 O PHE A 58 8.430 -7.337 3.265 1.00 0.67 O ATOM 930 CB PHE A 58 5.932 -5.827 1.820 1.00 0.73 C ATOM 931 CG PHE A 58 5.402 -6.045 3.229 1.00 0.80 C ATOM 932 CD1 PHE A 58 5.248 -4.949 4.101 1.00 1.87 C ATOM 933 CD2 PHE A 58 5.016 -7.331 3.658 1.00 2.37 C ATOM 934 CE1 PHE A 58 4.703 -5.133 5.385 1.00 2.00 C ATOM 935 CE2 PHE A 58 4.475 -7.515 4.944 1.00 2.47 C ATOM 936 CZ PHE A 58 4.315 -6.417 5.807 1.00 1.27 C ATOM 0 H PHE A 58 7.077 -5.226 -0.335 1.00 0.65 H new ATOM 0 HA PHE A 58 7.867 -5.070 2.346 1.00 0.65 H new ATOM 0 HB2 PHE A 58 5.550 -4.875 1.451 1.00 0.73 H new ATOM 0 HB3 PHE A 58 5.526 -6.606 1.174 1.00 0.73 H new ATOM 0 HD1 PHE A 58 5.550 -3.962 3.782 1.00 1.87 H new ATOM 0 HD2 PHE A 58 5.136 -8.177 2.998 1.00 2.37 H new ATOM 0 HE1 PHE A 58 4.583 -4.288 6.047 1.00 2.00 H new ATOM 0 HE2 PHE A 58 4.182 -8.502 5.269 1.00 2.47 H new ATOM 0 HZ PHE A 58 3.895 -6.559 6.792 1.00 1.27 H new ATOM 946 N GLU A 59 8.158 -8.121 1.166 1.00 0.63 N ATOM 947 CA GLU A 59 8.665 -9.457 1.432 1.00 0.70 C ATOM 948 C GLU A 59 10.187 -9.451 1.562 1.00 0.61 C ATOM 949 O GLU A 59 10.711 -9.954 2.548 1.00 0.68 O ATOM 950 CB GLU A 59 8.269 -10.408 0.282 1.00 0.88 C ATOM 951 CG GLU A 59 7.073 -11.310 0.603 1.00 1.26 C ATOM 952 CD GLU A 59 7.487 -12.527 1.434 1.00 1.43 C ATOM 953 OE1 GLU A 59 8.186 -13.397 0.868 1.00 2.43 O ATOM 954 OE2 GLU A 59 7.082 -12.584 2.616 1.00 1.73 O ATOM 0 H GLU A 59 7.893 -7.972 0.192 1.00 0.63 H new ATOM 0 HA GLU A 59 8.229 -9.799 2.371 1.00 0.70 H new ATOM 0 HB2 GLU A 59 8.037 -9.815 -0.602 1.00 0.88 H new ATOM 0 HB3 GLU A 59 9.125 -11.033 0.030 1.00 0.88 H new ATOM 0 HG2 GLU A 59 6.321 -10.737 1.146 1.00 1.26 H new ATOM 0 HG3 GLU A 59 6.610 -11.644 -0.325 1.00 1.26 H new ATOM 961 N ASP A 60 10.898 -8.904 0.569 1.00 0.64 N ATOM 962 CA ASP A 60 12.361 -8.951 0.509 1.00 0.73 C ATOM 963 C ASP A 60 12.974 -8.246 1.715 1.00 0.62 C ATOM 964 O ASP A 60 13.966 -8.694 2.282 1.00 0.76 O ATOM 965 CB ASP A 60 12.840 -8.276 -0.781 1.00 0.91 C ATOM 966 CG ASP A 60 14.351 -8.412 -0.967 1.00 1.49 C ATOM 967 OD1 ASP A 60 14.832 -9.565 -0.911 1.00 2.66 O ATOM 968 OD2 ASP A 60 14.998 -7.366 -1.201 1.00 2.39 O ATOM 0 H ASP A 60 10.472 -8.415 -0.218 1.00 0.64 H new ATOM 0 HA ASP A 60 12.678 -9.994 0.520 1.00 0.73 H new ATOM 0 HB2 ASP A 60 12.328 -8.719 -1.635 1.00 0.91 H new ATOM 0 HB3 ASP A 60 12.570 -7.220 -0.760 1.00 0.91 H new ATOM 973 N VAL A 61 12.339 -7.151 2.143 1.00 0.55 N ATOM 974 CA VAL A 61 12.707 -6.452 3.365 1.00 0.70 C ATOM 975 C VAL A 61 12.547 -7.402 4.550 1.00 0.54 C ATOM 976 O VAL A 61 13.395 -7.423 5.440 1.00 0.72 O ATOM 977 CB VAL A 61 11.819 -5.208 3.533 1.00 1.06 C ATOM 978 CG1 VAL A 61 12.051 -4.504 4.881 1.00 1.63 C ATOM 979 CG2 VAL A 61 12.052 -4.192 2.407 1.00 2.03 C ATOM 0 H VAL A 61 11.555 -6.728 1.647 1.00 0.55 H new ATOM 0 HA VAL A 61 13.746 -6.126 3.315 1.00 0.70 H new ATOM 0 HB VAL A 61 10.792 -5.571 3.494 1.00 1.06 H new ATOM 0 HG11 VAL A 61 11.401 -3.632 4.953 1.00 1.63 H new ATOM 0 HG12 VAL A 61 11.825 -5.193 5.695 1.00 1.63 H new ATOM 0 HG13 VAL A 61 13.092 -4.188 4.952 1.00 1.63 H new ATOM 0 HG21 VAL A 61 11.407 -3.326 2.559 1.00 2.03 H new ATOM 0 HG22 VAL A 61 13.095 -3.874 2.414 1.00 2.03 H new ATOM 0 HG23 VAL A 61 11.820 -4.653 1.447 1.00 2.03 H new ATOM 989 N GLY A 62 11.465 -8.186 4.576 1.00 0.44 N ATOM 990 CA GLY A 62 11.273 -9.146 5.650 1.00 0.58 C ATOM 991 C GLY A 62 10.806 -8.403 6.893 1.00 0.74 C ATOM 992 O GLY A 62 11.378 -8.557 7.971 1.00 1.73 O ATOM 0 H GLY A 62 10.724 -8.171 3.875 1.00 0.44 H new ATOM 0 HA2 GLY A 62 10.537 -9.896 5.359 1.00 0.58 H new ATOM 0 HA3 GLY A 62 12.204 -9.676 5.854 1.00 0.58 H new ATOM 996 N HIS A 63 9.790 -7.552 6.709 1.00 0.54 N ATOM 997 CA HIS A 63 9.302 -6.585 7.682 1.00 0.48 C ATOM 998 C HIS A 63 9.012 -7.180 9.064 1.00 0.60 C ATOM 999 O HIS A 63 8.775 -8.377 9.220 1.00 1.21 O ATOM 1000 CB HIS A 63 8.043 -5.904 7.118 1.00 0.49 C ATOM 1001 CG HIS A 63 8.298 -4.642 6.342 1.00 0.43 C ATOM 1002 ND1 HIS A 63 8.589 -4.576 5.006 1.00 0.45 N ATOM 1003 CD2 HIS A 63 8.191 -3.364 6.824 1.00 0.37 C ATOM 1004 CE1 HIS A 63 8.659 -3.274 4.676 1.00 0.40 C ATOM 1005 NE2 HIS A 63 8.406 -2.495 5.750 1.00 0.35 N ATOM 0 H HIS A 63 9.265 -7.523 5.835 1.00 0.54 H new ATOM 0 HA HIS A 63 10.101 -5.861 7.840 1.00 0.48 H new ATOM 0 HB2 HIS A 63 7.524 -6.612 6.472 1.00 0.49 H new ATOM 0 HB3 HIS A 63 7.371 -5.675 7.945 1.00 0.49 H new ATOM 0 HD1 HIS A 63 8.727 -5.367 4.377 1.00 0.45 H new ATOM 0 HD2 HIS A 63 7.980 -3.080 7.844 1.00 0.37 H new ATOM 0 HE1 HIS A 63 8.886 -2.902 3.688 1.00 0.40 H new ATOM 1013 N SER A 64 8.986 -6.300 10.069 1.00 0.49 N ATOM 1014 CA SER A 64 8.695 -6.624 11.455 1.00 0.66 C ATOM 1015 C SER A 64 7.183 -6.743 11.692 1.00 0.69 C ATOM 1016 O SER A 64 6.361 -6.335 10.870 1.00 0.62 O ATOM 1017 CB SER A 64 9.313 -5.515 12.316 1.00 0.86 C ATOM 1018 OG SER A 64 8.999 -4.250 11.763 1.00 2.27 O ATOM 0 H SER A 64 9.175 -5.308 9.927 1.00 0.49 H new ATOM 0 HA SER A 64 9.120 -7.592 11.721 1.00 0.66 H new ATOM 0 HB2 SER A 64 8.935 -5.580 13.336 1.00 0.86 H new ATOM 0 HB3 SER A 64 10.394 -5.642 12.368 1.00 0.86 H new ATOM 0 HG SER A 64 9.394 -3.544 12.316 1.00 2.27 H new ATOM 1024 N THR A 65 6.783 -7.285 12.844 1.00 0.88 N ATOM 1025 CA THR A 65 5.374 -7.446 13.147 1.00 1.00 C ATOM 1026 C THR A 65 4.707 -6.098 13.414 1.00 0.99 C ATOM 1027 O THR A 65 3.541 -5.924 13.074 1.00 1.00 O ATOM 1028 CB THR A 65 5.254 -8.397 14.338 1.00 1.22 C ATOM 1029 OG1 THR A 65 5.571 -9.699 13.897 1.00 1.30 O ATOM 1030 CG2 THR A 65 3.850 -8.408 14.927 1.00 1.53 C ATOM 0 H THR A 65 7.416 -7.615 13.573 1.00 0.88 H new ATOM 0 HA THR A 65 4.850 -7.873 12.292 1.00 1.00 H new ATOM 0 HB THR A 65 5.937 -8.057 15.116 1.00 1.22 H new ATOM 0 HG1 THR A 65 5.501 -10.325 14.648 1.00 1.30 H new ATOM 0 HG21 THR A 65 3.814 -9.098 15.770 1.00 1.53 H new ATOM 0 HG22 THR A 65 3.590 -7.406 15.267 1.00 1.53 H new ATOM 0 HG23 THR A 65 3.139 -8.728 14.166 1.00 1.53 H new ATOM 1038 N ASP A 66 5.442 -5.125 13.959 1.00 1.05 N ATOM 1039 CA ASP A 66 4.904 -3.788 14.219 1.00 1.15 C ATOM 1040 C ASP A 66 4.451 -3.152 12.900 1.00 0.95 C ATOM 1041 O ASP A 66 3.484 -2.394 12.829 1.00 1.02 O ATOM 1042 CB ASP A 66 6.001 -2.933 14.888 1.00 1.34 C ATOM 1043 CG ASP A 66 5.551 -2.235 16.171 1.00 2.08 C ATOM 1044 OD1 ASP A 66 4.327 -2.147 16.398 1.00 2.55 O ATOM 1045 OD2 ASP A 66 6.460 -1.811 16.918 1.00 3.11 O ATOM 0 H ASP A 66 6.418 -5.240 14.230 1.00 1.05 H new ATOM 0 HA ASP A 66 4.043 -3.850 14.884 1.00 1.15 H new ATOM 0 HB2 ASP A 66 6.856 -3.570 15.114 1.00 1.34 H new ATOM 0 HB3 ASP A 66 6.343 -2.180 14.178 1.00 1.34 H new ATOM 1050 N ALA A 67 5.136 -3.517 11.812 1.00 0.74 N ATOM 1051 CA ALA A 67 4.811 -3.048 10.483 1.00 0.63 C ATOM 1052 C ALA A 67 3.560 -3.757 9.990 1.00 0.56 C ATOM 1053 O ALA A 67 2.621 -3.130 9.505 1.00 0.63 O ATOM 1054 CB ALA A 67 5.987 -3.346 9.556 1.00 0.68 C ATOM 0 H ALA A 67 5.935 -4.151 11.840 1.00 0.74 H new ATOM 0 HA ALA A 67 4.624 -1.974 10.497 1.00 0.63 H new ATOM 0 HB1 ALA A 67 5.755 -2.997 8.550 1.00 0.68 H new ATOM 0 HB2 ALA A 67 6.877 -2.834 9.921 1.00 0.68 H new ATOM 0 HB3 ALA A 67 6.170 -4.420 9.534 1.00 0.68 H new ATOM 1060 N ARG A 68 3.518 -5.083 10.127 1.00 0.53 N ATOM 1061 CA ARG A 68 2.339 -5.826 9.731 1.00 0.57 C ATOM 1062 C ARG A 68 1.095 -5.254 10.453 1.00 0.67 C ATOM 1063 O ARG A 68 0.001 -5.256 9.898 1.00 0.83 O ATOM 1064 CB ARG A 68 2.522 -7.302 10.104 1.00 0.74 C ATOM 1065 CG ARG A 68 1.267 -8.158 9.865 1.00 2.21 C ATOM 1066 CD ARG A 68 0.477 -8.362 11.167 1.00 4.31 C ATOM 1067 NE ARG A 68 -0.683 -9.241 10.948 1.00 5.15 N ATOM 1068 CZ ARG A 68 -1.336 -9.929 11.898 1.00 6.51 C ATOM 1069 NH1 ARG A 68 -1.013 -9.781 13.182 1.00 7.48 N ATOM 1070 NH2 ARG A 68 -2.314 -10.770 11.554 1.00 7.13 N ATOM 0 H ARG A 68 4.278 -5.650 10.504 1.00 0.53 H new ATOM 0 HA ARG A 68 2.197 -5.738 8.654 1.00 0.57 H new ATOM 0 HB2 ARG A 68 3.348 -7.714 9.525 1.00 0.74 H new ATOM 0 HB3 ARG A 68 2.803 -7.370 11.155 1.00 0.74 H new ATOM 0 HG2 ARG A 68 0.631 -7.676 9.122 1.00 2.21 H new ATOM 0 HG3 ARG A 68 1.556 -9.126 9.457 1.00 2.21 H new ATOM 0 HD2 ARG A 68 1.127 -8.795 11.927 1.00 4.31 H new ATOM 0 HD3 ARG A 68 0.140 -7.398 11.547 1.00 4.31 H new ATOM 0 HE ARG A 68 -1.020 -9.336 9.990 1.00 5.15 H new ATOM 0 HH11 ARG A 68 -0.265 -9.141 13.449 1.00 7.48 H new ATOM 0 HH12 ARG A 68 -1.514 -10.307 13.898 1.00 7.48 H new ATOM 0 HH21 ARG A 68 -2.563 -10.888 10.572 1.00 7.13 H new ATOM 0 HH22 ARG A 68 -2.812 -11.294 12.273 1.00 7.13 H new ATOM 1084 N GLU A 69 1.226 -4.797 11.705 1.00 0.64 N ATOM 1085 CA GLU A 69 0.110 -4.235 12.473 1.00 0.78 C ATOM 1086 C GLU A 69 -0.376 -2.932 11.865 1.00 0.67 C ATOM 1087 O GLU A 69 -1.567 -2.808 11.578 1.00 0.65 O ATOM 1088 CB GLU A 69 0.473 -3.978 13.945 1.00 1.06 C ATOM 1089 CG GLU A 69 -0.119 -5.070 14.842 1.00 1.40 C ATOM 1090 CD GLU A 69 -0.278 -4.596 16.288 1.00 1.93 C ATOM 1091 OE1 GLU A 69 -1.096 -3.672 16.493 1.00 2.85 O ATOM 1092 OE2 GLU A 69 0.372 -5.205 17.165 1.00 2.72 O ATOM 0 H GLU A 69 2.110 -4.807 12.214 1.00 0.64 H new ATOM 0 HA GLU A 69 -0.680 -4.985 12.434 1.00 0.78 H new ATOM 0 HB2 GLU A 69 1.557 -3.953 14.059 1.00 1.06 H new ATOM 0 HB3 GLU A 69 0.097 -3.002 14.253 1.00 1.06 H new ATOM 0 HG2 GLU A 69 -1.090 -5.374 14.451 1.00 1.40 H new ATOM 0 HG3 GLU A 69 0.525 -5.949 14.817 1.00 1.40 H new ATOM 1099 N LEU A 70 0.518 -1.966 11.632 1.00 0.67 N ATOM 1100 CA LEU A 70 0.162 -0.773 10.907 1.00 0.76 C ATOM 1101 C LEU A 70 -0.523 -1.124 9.591 1.00 0.62 C ATOM 1102 O LEU A 70 -1.435 -0.412 9.181 1.00 0.73 O ATOM 1103 CB LEU A 70 1.418 0.078 10.657 1.00 0.97 C ATOM 1104 CG LEU A 70 1.536 1.392 11.426 1.00 1.40 C ATOM 1105 CD1 LEU A 70 0.187 2.058 11.615 1.00 3.40 C ATOM 1106 CD2 LEU A 70 2.135 1.117 12.786 1.00 1.06 C ATOM 0 H LEU A 70 1.490 -2.000 11.941 1.00 0.67 H new ATOM 0 HA LEU A 70 -0.542 -0.195 11.506 1.00 0.76 H new ATOM 0 HB2 LEU A 70 2.291 -0.531 10.893 1.00 0.97 H new ATOM 0 HB3 LEU A 70 1.466 0.305 9.592 1.00 0.97 H new ATOM 0 HG LEU A 70 2.171 2.063 10.847 1.00 1.40 H new ATOM 0 HD11 LEU A 70 0.315 2.989 12.166 1.00 3.40 H new ATOM 0 HD12 LEU A 70 -0.253 2.271 10.641 1.00 3.40 H new ATOM 0 HD13 LEU A 70 -0.472 1.393 12.174 1.00 3.40 H new ATOM 0 HD21 LEU A 70 2.222 2.051 13.341 1.00 1.06 H new ATOM 0 HD22 LEU A 70 1.492 0.428 13.334 1.00 1.06 H new ATOM 0 HD23 LEU A 70 3.123 0.673 12.665 1.00 1.06 H new ATOM 1118 N SER A 71 -0.156 -2.245 8.956 1.00 0.51 N ATOM 1119 CA SER A 71 -0.843 -2.672 7.751 1.00 0.62 C ATOM 1120 C SER A 71 -2.357 -2.688 7.976 1.00 0.55 C ATOM 1121 O SER A 71 -3.130 -2.155 7.183 1.00 0.61 O ATOM 1122 CB SER A 71 -0.261 -3.973 7.178 1.00 0.72 C ATOM 1123 OG SER A 71 -1.100 -5.090 7.387 1.00 2.26 O ATOM 0 H SER A 71 0.602 -2.858 9.258 1.00 0.51 H new ATOM 0 HA SER A 71 -0.665 -1.939 6.964 1.00 0.62 H new ATOM 0 HB2 SER A 71 -0.090 -3.849 6.109 1.00 0.72 H new ATOM 0 HB3 SER A 71 0.710 -4.163 7.636 1.00 0.72 H new ATOM 0 HG SER A 71 -0.953 -5.446 8.288 1.00 2.26 H new ATOM 1129 N LYS A 72 -2.793 -3.233 9.110 1.00 0.49 N ATOM 1130 CA LYS A 72 -4.202 -3.353 9.415 1.00 0.54 C ATOM 1131 C LYS A 72 -4.876 -1.984 9.473 1.00 0.52 C ATOM 1132 O LYS A 72 -5.972 -1.833 8.941 1.00 0.71 O ATOM 1133 CB LYS A 72 -4.365 -4.110 10.739 1.00 0.63 C ATOM 1134 CG LYS A 72 -5.605 -5.008 10.683 1.00 0.83 C ATOM 1135 CD LYS A 72 -5.196 -6.476 10.521 1.00 2.07 C ATOM 1136 CE LYS A 72 -6.394 -7.269 9.993 1.00 2.47 C ATOM 1137 NZ LYS A 72 -6.349 -8.689 10.399 1.00 3.58 N ATOM 0 H LYS A 72 -2.176 -3.600 9.835 1.00 0.49 H new ATOM 0 HA LYS A 72 -4.693 -3.913 8.619 1.00 0.54 H new ATOM 0 HB2 LYS A 72 -3.478 -4.713 10.934 1.00 0.63 H new ATOM 0 HB3 LYS A 72 -4.456 -3.402 11.563 1.00 0.63 H new ATOM 0 HG2 LYS A 72 -6.191 -4.886 11.594 1.00 0.83 H new ATOM 0 HG3 LYS A 72 -6.242 -4.708 9.851 1.00 0.83 H new ATOM 0 HD2 LYS A 72 -4.356 -6.559 9.832 1.00 2.07 H new ATOM 0 HD3 LYS A 72 -4.866 -6.883 11.477 1.00 2.07 H new ATOM 0 HE2 LYS A 72 -7.316 -6.818 10.360 1.00 2.47 H new ATOM 0 HE3 LYS A 72 -6.418 -7.205 8.905 1.00 2.47 H new ATOM 0 HZ1 LYS A 72 -7.180 -9.185 10.018 1.00 3.58 H new ATOM 0 HZ2 LYS A 72 -5.483 -9.129 10.028 1.00 3.58 H new ATOM 0 HZ3 LYS A 72 -6.353 -8.754 11.437 1.00 3.58 H new ATOM 1151 N THR A 73 -4.235 -0.984 10.084 1.00 0.49 N ATOM 1152 CA THR A 73 -4.826 0.349 10.175 1.00 0.51 C ATOM 1153 C THR A 73 -4.601 1.170 8.896 1.00 0.48 C ATOM 1154 O THR A 73 -5.060 2.309 8.829 1.00 0.60 O ATOM 1155 CB THR A 73 -4.376 1.068 11.458 1.00 0.60 C ATOM 1156 OG1 THR A 73 -5.318 2.059 11.798 1.00 1.29 O ATOM 1157 CG2 THR A 73 -3.015 1.729 11.344 1.00 1.03 C ATOM 0 H THR A 73 -3.316 -1.072 10.518 1.00 0.49 H new ATOM 0 HA THR A 73 -5.907 0.234 10.253 1.00 0.51 H new ATOM 0 HB THR A 73 -4.302 0.297 12.225 1.00 0.60 H new ATOM 0 HG1 THR A 73 -5.593 2.540 10.990 1.00 1.29 H new ATOM 0 HG21 THR A 73 -2.766 2.215 12.287 1.00 1.03 H new ATOM 0 HG22 THR A 73 -2.262 0.975 11.115 1.00 1.03 H new ATOM 0 HG23 THR A 73 -3.037 2.473 10.547 1.00 1.03 H new ATOM 1165 N PHE A 74 -3.923 0.607 7.890 1.00 0.43 N ATOM 1166 CA PHE A 74 -3.695 1.221 6.589 1.00 0.43 C ATOM 1167 C PHE A 74 -4.475 0.533 5.477 1.00 0.44 C ATOM 1168 O PHE A 74 -4.566 1.075 4.381 1.00 0.50 O ATOM 1169 CB PHE A 74 -2.200 1.171 6.263 1.00 0.47 C ATOM 1170 CG PHE A 74 -1.338 2.120 7.042 1.00 0.58 C ATOM 1171 CD1 PHE A 74 -1.758 3.442 7.272 1.00 2.32 C ATOM 1172 CD2 PHE A 74 -0.080 1.687 7.487 1.00 1.60 C ATOM 1173 CE1 PHE A 74 -0.960 4.302 8.031 1.00 2.62 C ATOM 1174 CE2 PHE A 74 0.734 2.561 8.216 1.00 1.48 C ATOM 1175 CZ PHE A 74 0.260 3.837 8.532 1.00 1.23 C ATOM 0 H PHE A 74 -3.506 -0.321 7.968 1.00 0.43 H new ATOM 0 HA PHE A 74 -4.045 2.252 6.646 1.00 0.43 H new ATOM 0 HB2 PHE A 74 -1.842 0.156 6.436 1.00 0.47 H new ATOM 0 HB3 PHE A 74 -2.070 1.378 5.201 1.00 0.47 H new ATOM 0 HD1 PHE A 74 -2.695 3.792 6.863 1.00 2.32 H new ATOM 0 HD2 PHE A 74 0.258 0.685 7.268 1.00 1.60 H new ATOM 0 HE1 PHE A 74 -1.282 5.314 8.228 1.00 2.62 H new ATOM 0 HE2 PHE A 74 1.720 2.252 8.532 1.00 1.48 H new ATOM 0 HZ PHE A 74 0.847 4.476 9.175 1.00 1.23 H new ATOM 1185 N ILE A 75 -5.040 -0.651 5.704 1.00 0.45 N ATOM 1186 CA ILE A 75 -5.878 -1.274 4.705 1.00 0.44 C ATOM 1187 C ILE A 75 -7.135 -0.418 4.566 1.00 0.48 C ATOM 1188 O ILE A 75 -7.917 -0.271 5.502 1.00 0.66 O ATOM 1189 CB ILE A 75 -6.099 -2.757 5.075 1.00 0.49 C ATOM 1190 CG1 ILE A 75 -5.570 -3.622 3.926 1.00 0.71 C ATOM 1191 CG2 ILE A 75 -7.551 -3.150 5.379 1.00 0.70 C ATOM 1192 CD1 ILE A 75 -5.279 -5.048 4.396 1.00 0.99 C ATOM 0 H ILE A 75 -4.929 -1.187 6.565 1.00 0.45 H new ATOM 0 HA ILE A 75 -5.423 -1.311 3.715 1.00 0.44 H new ATOM 0 HB ILE A 75 -5.559 -2.922 6.008 1.00 0.49 H new ATOM 0 HG12 ILE A 75 -6.301 -3.645 3.118 1.00 0.71 H new ATOM 0 HG13 ILE A 75 -4.661 -3.177 3.521 1.00 0.71 H new ATOM 0 HG21 ILE A 75 -7.597 -4.210 5.627 1.00 0.70 H new ATOM 0 HG22 ILE A 75 -7.918 -2.564 6.222 1.00 0.70 H new ATOM 0 HG23 ILE A 75 -8.171 -2.955 4.504 1.00 0.70 H new ATOM 0 HD11 ILE A 75 -4.905 -5.638 3.559 1.00 0.99 H new ATOM 0 HD12 ILE A 75 -4.529 -5.025 5.187 1.00 0.99 H new ATOM 0 HD13 ILE A 75 -6.195 -5.499 4.777 1.00 0.99 H new ATOM 1204 N ILE A 76 -7.322 0.167 3.387 1.00 0.42 N ATOM 1205 CA ILE A 76 -8.531 0.907 3.054 1.00 0.44 C ATOM 1206 C ILE A 76 -9.394 0.079 2.113 1.00 0.45 C ATOM 1207 O ILE A 76 -10.354 0.597 1.556 1.00 0.55 O ATOM 1208 CB ILE A 76 -8.205 2.301 2.494 1.00 0.48 C ATOM 1209 CG1 ILE A 76 -7.399 2.223 1.190 1.00 0.46 C ATOM 1210 CG2 ILE A 76 -7.472 3.131 3.552 1.00 0.55 C ATOM 1211 CD1 ILE A 76 -8.283 2.377 -0.038 1.00 0.66 C ATOM 0 H ILE A 76 -6.635 0.140 2.633 1.00 0.42 H new ATOM 0 HA ILE A 76 -9.105 1.083 3.964 1.00 0.44 H new ATOM 0 HB ILE A 76 -9.146 2.795 2.250 1.00 0.48 H new ATOM 0 HG12 ILE A 76 -6.637 3.002 1.188 1.00 0.46 H new ATOM 0 HG13 ILE A 76 -6.877 1.267 1.143 1.00 0.46 H new ATOM 0 HG21 ILE A 76 -7.245 4.117 3.147 1.00 0.55 H new ATOM 0 HG22 ILE A 76 -8.104 3.237 4.433 1.00 0.55 H new ATOM 0 HG23 ILE A 76 -6.545 2.630 3.829 1.00 0.55 H new ATOM 0 HD11 ILE A 76 -7.670 2.315 -0.937 1.00 0.66 H new ATOM 0 HD12 ILE A 76 -9.029 1.582 -0.052 1.00 0.66 H new ATOM 0 HD13 ILE A 76 -8.785 3.344 -0.006 1.00 0.66 H new ATOM 1223 N GLY A 77 -9.078 -1.204 1.921 1.00 0.52 N ATOM 1224 CA GLY A 77 -9.926 -2.095 1.164 1.00 0.63 C ATOM 1225 C GLY A 77 -9.142 -3.308 0.712 1.00 0.57 C ATOM 1226 O GLY A 77 -8.107 -3.658 1.283 1.00 0.62 O ATOM 0 H GLY A 77 -8.232 -1.641 2.287 1.00 0.52 H new ATOM 0 HA2 GLY A 77 -10.773 -2.408 1.774 1.00 0.63 H new ATOM 0 HA3 GLY A 77 -10.333 -1.573 0.298 1.00 0.63 H new ATOM 1230 N GLU A 78 -9.646 -3.967 -0.322 1.00 0.54 N ATOM 1231 CA GLU A 78 -8.888 -4.950 -1.057 1.00 0.46 C ATOM 1232 C GLU A 78 -8.985 -4.618 -2.532 1.00 0.55 C ATOM 1233 O GLU A 78 -9.843 -3.823 -2.925 1.00 0.68 O ATOM 1234 CB GLU A 78 -9.344 -6.356 -0.681 1.00 0.52 C ATOM 1235 CG GLU A 78 -10.838 -6.656 -0.811 1.00 1.89 C ATOM 1236 CD GLU A 78 -11.120 -7.900 0.031 1.00 1.95 C ATOM 1237 OE1 GLU A 78 -10.984 -7.758 1.276 1.00 2.50 O ATOM 1238 OE2 GLU A 78 -11.383 -8.970 -0.556 1.00 2.65 O ATOM 0 H GLU A 78 -10.595 -3.829 -0.670 1.00 0.54 H new ATOM 0 HA GLU A 78 -7.830 -4.925 -0.798 1.00 0.46 H new ATOM 0 HB2 GLU A 78 -8.800 -7.067 -1.303 1.00 0.52 H new ATOM 0 HB3 GLU A 78 -9.049 -6.544 0.351 1.00 0.52 H new ATOM 0 HG2 GLU A 78 -11.432 -5.812 -0.462 1.00 1.89 H new ATOM 0 HG3 GLU A 78 -11.108 -6.827 -1.853 1.00 1.89 H new ATOM 1245 N LEU A 79 -8.063 -5.155 -3.335 1.00 0.69 N ATOM 1246 CA LEU A 79 -8.125 -4.932 -4.761 1.00 0.90 C ATOM 1247 C LEU A 79 -9.353 -5.639 -5.316 1.00 0.77 C ATOM 1248 O LEU A 79 -9.938 -6.512 -4.676 1.00 0.84 O ATOM 1249 CB LEU A 79 -6.858 -5.470 -5.437 1.00 1.27 C ATOM 1250 CG LEU A 79 -5.693 -4.487 -5.554 1.00 1.42 C ATOM 1251 CD1 LEU A 79 -6.151 -3.180 -6.210 1.00 1.93 C ATOM 1252 CD2 LEU A 79 -4.999 -4.261 -4.209 1.00 2.73 C ATOM 0 H LEU A 79 -7.284 -5.734 -3.020 1.00 0.69 H new ATOM 0 HA LEU A 79 -8.194 -3.863 -4.961 1.00 0.90 H new ATOM 0 HB2 LEU A 79 -6.516 -6.343 -4.881 1.00 1.27 H new ATOM 0 HB3 LEU A 79 -7.121 -5.812 -6.438 1.00 1.27 H new ATOM 0 HG LEU A 79 -4.941 -4.930 -6.207 1.00 1.42 H new ATOM 0 HD11 LEU A 79 -5.307 -2.495 -6.284 1.00 1.93 H new ATOM 0 HD12 LEU A 79 -6.537 -3.389 -7.208 1.00 1.93 H new ATOM 0 HD13 LEU A 79 -6.936 -2.725 -5.606 1.00 1.93 H new ATOM 0 HD21 LEU A 79 -4.177 -3.556 -4.337 1.00 2.73 H new ATOM 0 HD22 LEU A 79 -5.715 -3.857 -3.493 1.00 2.73 H new ATOM 0 HD23 LEU A 79 -4.609 -5.209 -3.837 1.00 2.73 H new ATOM 1264 N HIS A 80 -9.730 -5.254 -6.530 1.00 0.85 N ATOM 1265 CA HIS A 80 -10.874 -5.840 -7.203 1.00 0.98 C ATOM 1266 C HIS A 80 -10.717 -7.351 -7.387 1.00 1.10 C ATOM 1267 O HIS A 80 -9.610 -7.882 -7.327 1.00 1.18 O ATOM 1268 CB HIS A 80 -11.055 -5.158 -8.564 1.00 1.22 C ATOM 1269 CG HIS A 80 -12.403 -4.509 -8.729 1.00 1.15 C ATOM 1270 ND1 HIS A 80 -13.203 -4.606 -9.846 1.00 1.73 N ATOM 1271 CD2 HIS A 80 -13.107 -3.839 -7.763 1.00 0.97 C ATOM 1272 CE1 HIS A 80 -14.375 -4.018 -9.547 1.00 1.66 C ATOM 1273 NE2 HIS A 80 -14.361 -3.535 -8.296 1.00 1.18 N ATOM 0 H HIS A 80 -9.252 -4.532 -7.069 1.00 0.85 H new ATOM 0 HA HIS A 80 -11.756 -5.682 -6.582 1.00 0.98 H new ATOM 0 HB2 HIS A 80 -10.278 -4.404 -8.691 1.00 1.22 H new ATOM 0 HB3 HIS A 80 -10.915 -5.896 -9.354 1.00 1.22 H new ATOM 0 HD2 HIS A 80 -12.756 -3.592 -6.772 1.00 0.97 H new ATOM 0 HE1 HIS A 80 -15.214 -3.945 -10.223 1.00 1.66 H new ATOM 0 HE2 HIS A 80 -15.119 -3.041 -7.825 1.00 1.18 H new