USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=19 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= -1.88! C(o=-2.6!,f=-5.2!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -0.722 K(o=-2.6,f=-5.1!) USER MOD Set 2.1: A 49 GLN : amide:sc= -0.255 K(o=-0.23,f=-2.2) USER MOD Set 2.2: A 57 ASN :FLIP amide:sc= 0.0262 F(o=-1.6,f=-0.23) 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= 0.0894 USER MOD Single : A 13 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00122) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -2.58 K(o=-2.6,f=-3.7!) USER MOD Single : A 16 ASN : amide:sc= -2.28 X(o=-2.3,f=-1.9) USER MOD Single : A 17 HIS :FLIP no HE2:sc= -0.86 F(o=-2.1!,f=-0.86) USER MOD Single : A 18 SER OG : rot 60:sc= 0.397 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -110:sc= -0.57 USER MOD Single : A 26 HIS :FLIP no HD1:sc= -2.95! C(o=-5!,f=-3!) USER MOD Single : A 27 HIS : no HD1:sc= -0.408 X(o=-0.41,f=-0.092) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= -0.238 USER MOD Single : A 33 THR OG1 : rot -60:sc= 0.0957 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 110:sc= -0.717 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 180:sc= 0.0551 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= -1.42 K(o=-1.4,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -14.236 -2.584 0.785 1.00 1.17 N ATOM 66 CA LYS A 5 -13.807 -1.628 -0.207 1.00 0.91 C ATOM 67 C LYS A 5 -13.059 -2.377 -1.271 1.00 1.31 C ATOM 68 O LYS A 5 -12.036 -2.954 -0.965 1.00 3.18 O ATOM 69 CB LYS A 5 -12.933 -0.569 0.466 1.00 1.11 C ATOM 70 CG LYS A 5 -13.732 0.719 0.667 1.00 1.33 C ATOM 71 CD LYS A 5 -13.728 1.191 2.121 1.00 2.34 C ATOM 72 CE LYS A 5 -13.423 2.687 2.176 1.00 2.93 C ATOM 73 NZ LYS A 5 -14.108 3.328 3.315 1.00 3.87 N ATOM 0 HA LYS A 5 -14.652 -1.115 -0.665 1.00 0.91 H new ATOM 0 HB2 LYS A 5 -12.575 -0.938 1.427 1.00 1.11 H new ATOM 0 HB3 LYS A 5 -12.053 -0.369 -0.146 1.00 1.11 H new ATOM 0 HG2 LYS A 5 -13.317 1.503 0.033 1.00 1.33 H new ATOM 0 HG3 LYS A 5 -14.760 0.559 0.343 1.00 1.33 H new ATOM 0 HD2 LYS A 5 -14.695 0.990 2.581 1.00 2.34 H new ATOM 0 HD3 LYS A 5 -12.982 0.637 2.691 1.00 2.34 H new ATOM 0 HE2 LYS A 5 -12.347 2.839 2.263 1.00 2.93 H new ATOM 0 HE3 LYS A 5 -13.738 3.160 1.246 1.00 2.93 H new ATOM 0 HZ1 LYS A 5 -13.883 4.343 3.328 1.00 3.87 H new ATOM 0 HZ2 LYS A 5 -15.136 3.202 3.218 1.00 3.87 H new ATOM 0 HZ3 LYS A 5 -13.788 2.891 4.203 1.00 3.87 H new ATOM 87 N TYR A 6 -13.565 -2.375 -2.494 1.00 0.84 N ATOM 88 CA TYR A 6 -12.980 -3.085 -3.604 1.00 0.71 C ATOM 89 C TYR A 6 -12.638 -2.064 -4.666 1.00 0.67 C ATOM 90 O TYR A 6 -13.527 -1.580 -5.354 1.00 0.78 O ATOM 91 CB TYR A 6 -13.980 -4.119 -4.119 1.00 0.94 C ATOM 92 CG TYR A 6 -13.984 -5.410 -3.333 1.00 1.05 C ATOM 93 CD1 TYR A 6 -12.864 -6.252 -3.385 1.00 2.50 C ATOM 94 CD2 TYR A 6 -15.107 -5.791 -2.580 1.00 1.59 C ATOM 95 CE1 TYR A 6 -12.875 -7.494 -2.742 1.00 2.76 C ATOM 96 CE2 TYR A 6 -15.106 -7.012 -1.880 1.00 1.69 C ATOM 97 CZ TYR A 6 -13.983 -7.870 -1.957 1.00 1.66 C ATOM 98 OH TYR A 6 -13.969 -9.065 -1.302 1.00 2.04 O ATOM 0 H TYR A 6 -14.414 -1.866 -2.741 1.00 0.84 H new ATOM 0 HA TYR A 6 -12.075 -3.618 -3.312 1.00 0.71 H new ATOM 0 HB2 TYR A 6 -14.980 -3.687 -4.094 1.00 0.94 H new ATOM 0 HB3 TYR A 6 -13.754 -4.341 -5.162 1.00 0.94 H new ATOM 0 HD1 TYR A 6 -11.984 -5.938 -3.927 1.00 2.50 H new ATOM 0 HD2 TYR A 6 -15.972 -5.146 -2.538 1.00 1.59 H new ATOM 0 HE1 TYR A 6 -12.035 -8.164 -2.847 1.00 2.76 H new ATOM 0 HE2 TYR A 6 -15.962 -7.294 -1.284 1.00 1.69 H new ATOM 0 HH TYR A 6 -14.806 -9.175 -0.804 1.00 2.04 H new ATOM 108 N TYR A 7 -11.364 -1.707 -4.798 1.00 0.55 N ATOM 109 CA TYR A 7 -10.913 -0.770 -5.788 1.00 0.56 C ATOM 110 C TYR A 7 -10.188 -1.518 -6.892 1.00 0.66 C ATOM 111 O TYR A 7 -9.562 -2.555 -6.671 1.00 0.78 O ATOM 112 CB TYR A 7 -9.981 0.201 -5.089 1.00 0.48 C ATOM 113 CG TYR A 7 -10.676 1.242 -4.246 1.00 0.45 C ATOM 114 CD1 TYR A 7 -11.582 2.132 -4.851 1.00 1.81 C ATOM 115 CD2 TYR A 7 -10.427 1.324 -2.867 1.00 1.62 C ATOM 116 CE1 TYR A 7 -12.215 3.127 -4.090 1.00 1.85 C ATOM 117 CE2 TYR A 7 -11.092 2.291 -2.092 1.00 1.66 C ATOM 118 CZ TYR A 7 -11.975 3.204 -2.706 1.00 0.66 C ATOM 119 OH TYR A 7 -12.641 4.123 -1.958 1.00 0.87 O ATOM 0 H TYR A 7 -10.617 -2.072 -4.207 1.00 0.55 H new ATOM 0 HA TYR A 7 -11.745 -0.230 -6.240 1.00 0.56 H new ATOM 0 HB2 TYR A 7 -9.298 -0.364 -4.455 1.00 0.48 H new ATOM 0 HB3 TYR A 7 -9.374 0.707 -5.840 1.00 0.48 H new ATOM 0 HD1 TYR A 7 -11.792 2.049 -5.907 1.00 1.81 H new ATOM 0 HD2 TYR A 7 -9.726 0.646 -2.402 1.00 1.62 H new ATOM 0 HE1 TYR A 7 -12.883 3.830 -4.565 1.00 1.85 H new ATOM 0 HE2 TYR A 7 -10.927 2.335 -1.026 1.00 1.66 H new ATOM 0 HH TYR A 7 -12.363 4.046 -1.021 1.00 0.87 H new ATOM 129 N THR A 8 -10.356 -1.025 -8.108 1.00 0.64 N ATOM 130 CA THR A 8 -9.801 -1.653 -9.295 1.00 0.74 C ATOM 131 C THR A 8 -8.379 -1.156 -9.427 1.00 0.71 C ATOM 132 O THR A 8 -8.138 0.000 -9.086 1.00 0.64 O ATOM 133 CB THR A 8 -10.617 -1.236 -10.529 1.00 0.88 C ATOM 134 OG1 THR A 8 -10.401 0.133 -10.795 1.00 1.30 O ATOM 135 CG2 THR A 8 -12.123 -1.413 -10.314 1.00 0.86 C ATOM 0 H THR A 8 -10.884 -0.174 -8.300 1.00 0.64 H new ATOM 0 HA THR A 8 -9.830 -2.740 -9.218 1.00 0.74 H new ATOM 0 HB THR A 8 -10.291 -1.872 -11.352 1.00 0.88 H new ATOM 0 HG1 THR A 8 -10.920 0.399 -11.583 1.00 1.30 H new ATOM 0 HG21 THR A 8 -12.657 -1.105 -11.213 1.00 0.86 H new ATOM 0 HG22 THR A 8 -12.340 -2.460 -10.103 1.00 0.86 H new ATOM 0 HG23 THR A 8 -12.445 -0.799 -9.473 1.00 0.86 H new ATOM 143 N LEU A 9 -7.472 -1.986 -9.950 1.00 0.84 N ATOM 144 CA LEU A 9 -6.066 -1.644 -10.106 1.00 0.88 C ATOM 145 C LEU A 9 -5.929 -0.255 -10.691 1.00 0.86 C ATOM 146 O LEU A 9 -5.097 0.503 -10.216 1.00 0.83 O ATOM 147 CB LEU A 9 -5.317 -2.651 -10.982 1.00 1.02 C ATOM 148 CG LEU A 9 -5.363 -4.090 -10.467 1.00 1.07 C ATOM 149 CD1 LEU A 9 -5.298 -4.133 -8.947 1.00 1.17 C ATOM 150 CD2 LEU A 9 -6.622 -4.806 -10.958 1.00 1.13 C ATOM 0 H LEU A 9 -7.702 -2.924 -10.279 1.00 0.84 H new ATOM 0 HA LEU A 9 -5.616 -1.673 -9.114 1.00 0.88 H new ATOM 0 HB2 LEU A 9 -5.738 -2.624 -11.987 1.00 1.02 H new ATOM 0 HB3 LEU A 9 -4.276 -2.340 -11.064 1.00 1.02 H new ATOM 0 HG LEU A 9 -4.490 -4.608 -10.864 1.00 1.07 H new ATOM 0 HD11 LEU A 9 -5.333 -5.169 -8.611 1.00 1.17 H new ATOM 0 HD12 LEU A 9 -4.369 -3.673 -8.609 1.00 1.17 H new ATOM 0 HD13 LEU A 9 -6.145 -3.588 -8.531 1.00 1.17 H new ATOM 0 HD21 LEU A 9 -6.631 -5.828 -10.578 1.00 1.13 H new ATOM 0 HD22 LEU A 9 -7.505 -4.277 -10.599 1.00 1.13 H new ATOM 0 HD23 LEU A 9 -6.629 -4.824 -12.048 1.00 1.13 H new ATOM 162 N GLU A 10 -6.772 0.082 -11.668 1.00 0.89 N ATOM 163 CA GLU A 10 -6.807 1.401 -12.272 1.00 0.88 C ATOM 164 C GLU A 10 -7.013 2.474 -11.223 1.00 0.76 C ATOM 165 O GLU A 10 -6.198 3.376 -11.130 1.00 0.89 O ATOM 166 CB GLU A 10 -7.920 1.491 -13.316 1.00 0.99 C ATOM 167 CG GLU A 10 -7.417 0.968 -14.661 1.00 1.60 C ATOM 168 CD GLU A 10 -7.120 -0.532 -14.597 1.00 3.46 C ATOM 169 OE1 GLU A 10 -7.971 -1.262 -14.041 1.00 4.42 O ATOM 170 OE2 GLU A 10 -6.012 -0.919 -15.030 1.00 4.68 O ATOM 0 H GLU A 10 -7.455 -0.565 -12.062 1.00 0.89 H new ATOM 0 HA GLU A 10 -5.846 1.563 -12.759 1.00 0.88 H new ATOM 0 HB2 GLU A 10 -8.783 0.911 -12.990 1.00 0.99 H new ATOM 0 HB3 GLU A 10 -8.251 2.524 -13.419 1.00 0.99 H new ATOM 0 HG2 GLU A 10 -8.164 1.161 -15.431 1.00 1.60 H new ATOM 0 HG3 GLU A 10 -6.515 1.508 -14.949 1.00 1.60 H new ATOM 177 N GLU A 11 -8.072 2.380 -10.421 1.00 0.60 N ATOM 178 CA GLU A 11 -8.329 3.331 -9.348 1.00 0.53 C ATOM 179 C GLU A 11 -7.092 3.482 -8.456 1.00 0.44 C ATOM 180 O GLU A 11 -6.647 4.575 -8.123 1.00 0.43 O ATOM 181 CB GLU A 11 -9.551 2.892 -8.530 1.00 0.58 C ATOM 182 CG GLU A 11 -9.843 3.904 -7.419 1.00 1.14 C ATOM 183 CD GLU A 11 -10.020 5.319 -7.969 1.00 1.29 C ATOM 184 OE1 GLU A 11 -10.979 5.503 -8.749 1.00 1.37 O ATOM 185 OE2 GLU A 11 -9.176 6.186 -7.672 1.00 2.60 O ATOM 0 H GLU A 11 -8.773 1.643 -10.499 1.00 0.60 H new ATOM 0 HA GLU A 11 -8.546 4.305 -9.787 1.00 0.53 H new ATOM 0 HB2 GLU A 11 -10.419 2.799 -9.183 1.00 0.58 H new ATOM 0 HB3 GLU A 11 -9.372 1.908 -8.096 1.00 0.58 H new ATOM 0 HG2 GLU A 11 -10.745 3.607 -6.885 1.00 1.14 H new ATOM 0 HG3 GLU A 11 -9.027 3.895 -6.696 1.00 1.14 H new ATOM 192 N ILE A 12 -6.459 2.374 -8.089 1.00 0.43 N ATOM 193 CA ILE A 12 -5.274 2.474 -7.251 1.00 0.44 C ATOM 194 C ILE A 12 -4.088 3.031 -8.046 1.00 0.41 C ATOM 195 O ILE A 12 -3.183 3.658 -7.494 1.00 0.51 O ATOM 196 CB ILE A 12 -4.963 1.092 -6.672 1.00 0.56 C ATOM 197 CG1 ILE A 12 -6.195 0.593 -5.914 1.00 0.59 C ATOM 198 CG2 ILE A 12 -3.742 1.122 -5.755 1.00 0.78 C ATOM 199 CD1 ILE A 12 -6.762 -0.659 -6.565 1.00 0.72 C ATOM 0 H ILE A 12 -6.735 1.427 -8.348 1.00 0.43 H new ATOM 0 HA ILE A 12 -5.460 3.169 -6.432 1.00 0.44 H new ATOM 0 HB ILE A 12 -4.725 0.412 -7.490 1.00 0.56 H new ATOM 0 HG12 ILE A 12 -5.929 0.381 -4.879 1.00 0.59 H new ATOM 0 HG13 ILE A 12 -6.955 1.374 -5.894 1.00 0.59 H new ATOM 0 HG21 ILE A 12 -3.555 0.121 -5.365 1.00 0.78 H new ATOM 0 HG22 ILE A 12 -2.872 1.460 -6.318 1.00 0.78 H new ATOM 0 HG23 ILE A 12 -3.926 1.806 -4.926 1.00 0.78 H new ATOM 0 HD11 ILE A 12 -7.637 -0.994 -6.008 1.00 0.72 H new ATOM 0 HD12 ILE A 12 -7.049 -0.436 -7.593 1.00 0.72 H new ATOM 0 HD13 ILE A 12 -6.007 -1.445 -6.562 1.00 0.72 H new ATOM 211 N LYS A 13 -4.118 2.883 -9.366 1.00 0.40 N ATOM 212 CA LYS A 13 -3.135 3.407 -10.300 1.00 0.47 C ATOM 213 C LYS A 13 -3.520 4.819 -10.727 1.00 0.59 C ATOM 214 O LYS A 13 -3.054 5.301 -11.756 1.00 1.03 O ATOM 215 CB LYS A 13 -3.004 2.451 -11.494 1.00 0.63 C ATOM 216 CG LYS A 13 -2.115 1.270 -11.107 1.00 1.16 C ATOM 217 CD LYS A 13 -2.402 0.047 -11.975 1.00 1.20 C ATOM 218 CE LYS A 13 -1.183 -0.872 -12.034 1.00 2.39 C ATOM 219 NZ LYS A 13 -1.571 -2.251 -12.402 1.00 2.95 N ATOM 0 H LYS A 13 -4.865 2.369 -9.833 1.00 0.40 H new ATOM 0 HA LYS A 13 -2.159 3.473 -9.819 1.00 0.47 H new ATOM 0 HB2 LYS A 13 -3.988 2.095 -11.798 1.00 0.63 H new ATOM 0 HB3 LYS A 13 -2.577 2.976 -12.349 1.00 0.63 H new ATOM 0 HG2 LYS A 13 -1.067 1.553 -11.209 1.00 1.16 H new ATOM 0 HG3 LYS A 13 -2.276 1.020 -10.059 1.00 1.16 H new ATOM 0 HD2 LYS A 13 -3.256 -0.498 -11.573 1.00 1.20 H new ATOM 0 HD3 LYS A 13 -2.673 0.365 -12.982 1.00 1.20 H new ATOM 0 HE2 LYS A 13 -0.468 -0.486 -12.761 1.00 2.39 H new ATOM 0 HE3 LYS A 13 -0.682 -0.878 -11.066 1.00 2.39 H new ATOM 0 HZ1 LYS A 13 -0.722 -2.849 -12.451 1.00 2.95 H new ATOM 0 HZ2 LYS A 13 -2.222 -2.632 -11.685 1.00 2.95 H new ATOM 0 HZ3 LYS A 13 -2.043 -2.243 -13.329 1.00 2.95 H new ATOM 233 N LYS A 14 -4.334 5.511 -9.930 1.00 0.65 N ATOM 234 CA LYS A 14 -4.683 6.901 -10.175 1.00 0.82 C ATOM 235 C LYS A 14 -4.097 7.795 -9.100 1.00 1.09 C ATOM 236 O LYS A 14 -3.858 8.964 -9.373 1.00 1.75 O ATOM 237 CB LYS A 14 -6.205 7.055 -10.221 1.00 0.85 C ATOM 238 CG LYS A 14 -6.754 6.532 -11.549 1.00 1.61 C ATOM 239 CD LYS A 14 -8.284 6.482 -11.529 1.00 1.92 C ATOM 240 CE LYS A 14 -8.850 7.846 -11.904 1.00 2.52 C ATOM 241 NZ LYS A 14 -8.887 8.017 -13.370 1.00 3.38 N ATOM 0 H LYS A 14 -4.769 5.118 -9.095 1.00 0.65 H new ATOM 0 HA LYS A 14 -4.266 7.202 -11.136 1.00 0.82 H new ATOM 0 HB2 LYS A 14 -6.657 6.509 -9.393 1.00 0.85 H new ATOM 0 HB3 LYS A 14 -6.475 8.104 -10.096 1.00 0.85 H new ATOM 0 HG2 LYS A 14 -6.418 7.174 -12.363 1.00 1.61 H new ATOM 0 HG3 LYS A 14 -6.357 5.536 -11.744 1.00 1.61 H new ATOM 0 HD2 LYS A 14 -8.641 5.725 -12.227 1.00 1.92 H new ATOM 0 HD3 LYS A 14 -8.635 6.192 -10.538 1.00 1.92 H new ATOM 0 HE2 LYS A 14 -9.855 7.951 -11.496 1.00 2.52 H new ATOM 0 HE3 LYS A 14 -8.241 8.632 -11.458 1.00 2.52 H new ATOM 0 HZ1 LYS A 14 -9.276 8.953 -13.601 1.00 3.38 H new ATOM 0 HZ2 LYS A 14 -7.923 7.939 -13.753 1.00 3.38 H new ATOM 0 HZ3 LYS A 14 -9.488 7.279 -13.790 1.00 3.38 H new ATOM 255 N HIS A 15 -3.884 7.274 -7.886 1.00 0.75 N ATOM 256 CA HIS A 15 -3.299 8.047 -6.810 1.00 1.02 C ATOM 257 C HIS A 15 -1.797 8.047 -6.962 1.00 1.25 C ATOM 258 O HIS A 15 -1.304 8.544 -7.951 1.00 2.79 O ATOM 259 CB HIS A 15 -3.722 7.483 -5.468 1.00 1.23 C ATOM 260 CG HIS A 15 -5.201 7.542 -5.268 1.00 1.23 C ATOM 261 ND1 HIS A 15 -5.918 8.676 -4.980 1.00 1.57 N ATOM 262 CD2 HIS A 15 -6.073 6.495 -5.348 1.00 1.15 C ATOM 263 CE1 HIS A 15 -7.200 8.309 -4.837 1.00 1.59 C ATOM 264 NE2 HIS A 15 -7.339 6.995 -5.043 1.00 1.34 N ATOM 0 H HIS A 15 -4.113 6.313 -7.634 1.00 0.75 H new ATOM 0 HA HIS A 15 -3.654 9.077 -6.857 1.00 1.02 H new ATOM 0 HB2 HIS A 15 -3.388 6.448 -5.390 1.00 1.23 H new ATOM 0 HB3 HIS A 15 -3.228 8.038 -4.671 1.00 1.23 H new ATOM 0 HD2 HIS A 15 -5.829 5.473 -5.600 1.00 1.15 H new ATOM 0 HE1 HIS A 15 -8.008 8.981 -4.590 1.00 1.59 H new ATOM 0 HE2 HIS A 15 -8.206 6.460 -4.988 1.00 1.34 H new ATOM 272 N ASN A 16 -1.039 7.487 -6.020 1.00 0.94 N ATOM 273 CA ASN A 16 0.416 7.462 -6.124 1.00 0.96 C ATOM 274 C ASN A 16 1.016 8.824 -6.467 1.00 1.05 C ATOM 275 O ASN A 16 2.027 8.916 -7.155 1.00 1.56 O ATOM 276 CB ASN A 16 0.894 6.362 -7.091 1.00 1.10 C ATOM 277 CG ASN A 16 0.447 6.561 -8.533 1.00 1.15 C ATOM 278 OD1 ASN A 16 1.077 7.251 -9.324 1.00 2.07 O ATOM 279 ND2 ASN A 16 -0.680 5.951 -8.883 1.00 1.74 N ATOM 0 H ASN A 16 -1.409 7.046 -5.178 1.00 0.94 H new ATOM 0 HA ASN A 16 0.790 7.214 -5.131 1.00 0.96 H new ATOM 0 HB2 ASN A 16 1.983 6.317 -7.063 1.00 1.10 H new ATOM 0 HB3 ASN A 16 0.526 5.399 -6.738 1.00 1.10 H new ATOM 0 HD21 ASN A 16 -1.041 6.052 -9.832 1.00 1.74 H new ATOM 0 HD22 ASN A 16 -1.184 5.382 -8.203 1.00 1.74 H new ATOM 286 N HIS A 17 0.408 9.887 -5.945 1.00 0.79 N ATOM 287 CA HIS A 17 0.823 11.234 -6.277 1.00 1.04 C ATOM 288 C HIS A 17 1.317 11.901 -5.008 1.00 1.18 C ATOM 289 O HIS A 17 2.509 11.853 -4.721 1.00 2.57 O ATOM 290 CB HIS A 17 -0.320 11.996 -6.957 1.00 1.17 C ATOM 291 CG HIS A 17 -0.468 11.672 -8.420 1.00 2.07 C ATOM 292 ND1 HIS A 17 -1.488 10.980 -9.007 1.00 3.42 N flip ATOM 293 CD2 HIS A 17 0.405 12.041 -9.415 1.00 2.19 C flip ATOM 294 CE1 HIS A 17 -1.227 10.900 -10.377 1.00 4.33 C flip ATOM 295 NE2 HIS A 17 -0.069 11.544 -10.572 1.00 3.59 N flip ATOM 0 H HIS A 17 -0.373 9.834 -5.291 1.00 0.79 H new ATOM 0 HA HIS A 17 1.641 11.226 -6.998 1.00 1.04 H new ATOM 0 HB2 HIS A 17 -1.255 11.766 -6.445 1.00 1.17 H new ATOM 0 HB3 HIS A 17 -0.150 13.067 -6.845 1.00 1.17 H new ATOM 0 HD1 HIS A 17 -2.300 10.589 -8.528 1.00 3.42 H new ATOM 0 HD2 HIS A 17 1.306 12.623 -9.291 1.00 2.19 H new ATOM 0 HE1 HIS A 17 -1.836 10.417 -11.127 1.00 4.33 H new ATOM 303 N SER A 18 0.402 12.478 -4.228 1.00 1.06 N ATOM 304 CA SER A 18 0.765 13.162 -2.996 1.00 1.13 C ATOM 305 C SER A 18 -0.492 13.656 -2.295 1.00 1.28 C ATOM 306 O SER A 18 -0.717 14.859 -2.193 1.00 2.48 O ATOM 307 CB SER A 18 1.701 14.338 -3.304 1.00 1.25 C ATOM 308 OG SER A 18 1.094 15.231 -4.221 1.00 2.91 O ATOM 0 H SER A 18 -0.597 12.483 -4.432 1.00 1.06 H new ATOM 0 HA SER A 18 1.286 12.466 -2.339 1.00 1.13 H new ATOM 0 HB2 SER A 18 1.946 14.866 -2.382 1.00 1.25 H new ATOM 0 HB3 SER A 18 2.638 13.965 -3.717 1.00 1.25 H new ATOM 0 HG SER A 18 0.260 15.575 -3.839 1.00 2.91 H new ATOM 314 N LYS A 19 -1.354 12.730 -1.887 1.00 0.95 N ATOM 315 CA LYS A 19 -2.599 13.059 -1.195 1.00 1.03 C ATOM 316 C LYS A 19 -3.294 11.771 -0.758 1.00 1.07 C ATOM 317 O LYS A 19 -3.879 11.726 0.316 1.00 1.62 O ATOM 318 CB LYS A 19 -3.516 13.905 -2.105 1.00 1.43 C ATOM 319 CG LYS A 19 -4.844 14.265 -1.432 1.00 2.53 C ATOM 320 CD LYS A 19 -4.685 15.446 -0.468 1.00 2.94 C ATOM 321 CE LYS A 19 -5.067 16.758 -1.164 1.00 3.81 C ATOM 322 NZ LYS A 19 -5.519 17.768 -0.184 1.00 4.84 N ATOM 0 H LYS A 19 -1.211 11.730 -2.026 1.00 0.95 H new ATOM 0 HA LYS A 19 -2.374 13.653 -0.309 1.00 1.03 H new ATOM 0 HB2 LYS A 19 -2.996 14.820 -2.388 1.00 1.43 H new ATOM 0 HB3 LYS A 19 -3.716 13.355 -3.025 1.00 1.43 H new ATOM 0 HG2 LYS A 19 -5.583 14.513 -2.194 1.00 2.53 H new ATOM 0 HG3 LYS A 19 -5.224 13.400 -0.889 1.00 2.53 H new ATOM 0 HD2 LYS A 19 -5.314 15.295 0.409 1.00 2.94 H new ATOM 0 HD3 LYS A 19 -3.655 15.500 -0.116 1.00 2.94 H new ATOM 0 HE2 LYS A 19 -4.211 17.142 -1.718 1.00 3.81 H new ATOM 0 HE3 LYS A 19 -5.858 16.571 -1.890 1.00 3.81 H new ATOM 0 HZ1 LYS A 19 -5.771 18.646 -0.681 1.00 4.84 H new ATOM 0 HZ2 LYS A 19 -6.350 17.408 0.327 1.00 4.84 H new ATOM 0 HZ3 LYS A 19 -4.754 17.962 0.493 1.00 4.84 H new ATOM 336 N SER A 20 -3.151 10.685 -1.517 1.00 0.90 N ATOM 337 CA SER A 20 -3.752 9.396 -1.203 1.00 1.01 C ATOM 338 C SER A 20 -2.842 8.286 -1.718 1.00 1.10 C ATOM 339 O SER A 20 -3.262 7.448 -2.500 1.00 1.91 O ATOM 340 CB SER A 20 -5.130 9.304 -1.853 1.00 1.32 C ATOM 341 OG SER A 20 -5.991 10.314 -1.369 1.00 1.81 O ATOM 0 H SER A 20 -2.606 10.679 -2.379 1.00 0.90 H new ATOM 0 HA SER A 20 -3.869 9.289 -0.125 1.00 1.01 H new ATOM 0 HB2 SER A 20 -5.032 9.394 -2.935 1.00 1.32 H new ATOM 0 HB3 SER A 20 -5.565 8.325 -1.653 1.00 1.32 H new ATOM 0 HG SER A 20 -6.866 10.233 -1.803 1.00 1.81 H new ATOM 347 N THR A 21 -1.560 8.332 -1.377 1.00 0.58 N ATOM 348 CA THR A 21 -0.582 7.314 -1.665 1.00 0.54 C ATOM 349 C THR A 21 -1.089 5.929 -1.323 1.00 0.45 C ATOM 350 O THR A 21 -1.092 5.505 -0.170 1.00 0.57 O ATOM 351 CB THR A 21 0.701 7.660 -0.926 1.00 0.54 C ATOM 352 OG1 THR A 21 1.063 8.911 -1.469 1.00 0.78 O ATOM 353 CG2 THR A 21 1.795 6.620 -1.173 1.00 0.51 C ATOM 0 H THR A 21 -1.165 9.122 -0.868 1.00 0.58 H new ATOM 0 HA THR A 21 -0.382 7.291 -2.736 1.00 0.54 H new ATOM 0 HB THR A 21 0.567 7.682 0.155 1.00 0.54 H new ATOM 0 HG1 THR A 21 1.865 8.808 -2.022 1.00 0.78 H new ATOM 0 HG21 THR A 21 2.696 6.903 -0.628 1.00 0.51 H new ATOM 0 HG22 THR A 21 1.454 5.644 -0.828 1.00 0.51 H new ATOM 0 HG23 THR A 21 2.016 6.571 -2.239 1.00 0.51 H new ATOM 361 N TRP A 22 -1.495 5.216 -2.363 1.00 0.29 N ATOM 362 CA TRP A 22 -1.998 3.875 -2.219 1.00 0.29 C ATOM 363 C TRP A 22 -0.939 2.934 -2.717 1.00 0.30 C ATOM 364 O TRP A 22 0.078 3.395 -3.217 1.00 0.34 O ATOM 365 CB TRP A 22 -3.318 3.754 -2.968 1.00 0.36 C ATOM 366 CG TRP A 22 -4.458 4.431 -2.283 1.00 0.35 C ATOM 367 CD1 TRP A 22 -4.413 5.148 -1.139 1.00 0.34 C ATOM 368 CD2 TRP A 22 -5.847 4.436 -2.677 1.00 0.47 C ATOM 369 NE1 TRP A 22 -5.670 5.611 -0.812 1.00 0.38 N ATOM 370 CE2 TRP A 22 -6.596 5.215 -1.748 1.00 0.46 C ATOM 371 CE3 TRP A 22 -6.536 3.838 -3.740 1.00 0.66 C ATOM 372 CZ2 TRP A 22 -7.976 5.405 -1.883 1.00 0.58 C ATOM 373 CZ3 TRP A 22 -7.913 4.031 -3.895 1.00 0.79 C ATOM 374 CH2 TRP A 22 -8.630 4.813 -2.978 1.00 0.73 C ATOM 0 H TRP A 22 -1.482 5.557 -3.324 1.00 0.29 H new ATOM 0 HA TRP A 22 -2.209 3.621 -1.180 1.00 0.29 H new ATOM 0 HB2 TRP A 22 -3.201 4.178 -3.965 1.00 0.36 H new ATOM 0 HB3 TRP A 22 -3.558 2.698 -3.097 1.00 0.36 H new ATOM 0 HD1 TRP A 22 -3.519 5.333 -0.562 1.00 0.34 H new ATOM 0 HE1 TRP A 22 -5.884 6.172 0.013 1.00 0.38 H new ATOM 0 HE3 TRP A 22 -5.999 3.222 -4.446 1.00 0.66 H new ATOM 0 HZ2 TRP A 22 -8.526 5.993 -1.163 1.00 0.58 H new ATOM 0 HZ3 TRP A 22 -8.428 3.574 -4.727 1.00 0.79 H new ATOM 0 HH2 TRP A 22 -9.691 4.961 -3.114 1.00 0.73 H new ATOM 385 N LEU A 23 -1.156 1.635 -2.565 1.00 0.31 N ATOM 386 CA LEU A 23 -0.263 0.595 -3.031 1.00 0.33 C ATOM 387 C LEU A 23 -0.985 -0.733 -2.863 1.00 0.39 C ATOM 388 O LEU A 23 -1.965 -0.838 -2.121 1.00 0.44 O ATOM 389 CB LEU A 23 1.095 0.671 -2.304 1.00 0.34 C ATOM 390 CG LEU A 23 1.005 0.829 -0.784 1.00 0.40 C ATOM 391 CD1 LEU A 23 0.759 -0.513 -0.127 1.00 0.50 C ATOM 392 CD2 LEU A 23 2.317 1.398 -0.238 1.00 0.51 C ATOM 0 H LEU A 23 -1.986 1.269 -2.099 1.00 0.31 H new ATOM 0 HA LEU A 23 -0.017 0.718 -4.086 1.00 0.33 H new ATOM 0 HB2 LEU A 23 1.661 -0.233 -2.528 1.00 0.34 H new ATOM 0 HB3 LEU A 23 1.661 1.510 -2.709 1.00 0.34 H new ATOM 0 HG LEU A 23 0.180 1.506 -0.562 1.00 0.40 H new ATOM 0 HD11 LEU A 23 0.698 -0.383 0.954 1.00 0.50 H new ATOM 0 HD12 LEU A 23 -0.177 -0.933 -0.496 1.00 0.50 H new ATOM 0 HD13 LEU A 23 1.579 -1.190 -0.365 1.00 0.50 H new ATOM 0 HD21 LEU A 23 2.244 1.507 0.844 1.00 0.51 H new ATOM 0 HD22 LEU A 23 3.136 0.721 -0.480 1.00 0.51 H new ATOM 0 HD23 LEU A 23 2.507 2.372 -0.689 1.00 0.51 H new ATOM 404 N ILE A 24 -0.484 -1.754 -3.535 1.00 0.43 N ATOM 405 CA ILE A 24 -1.037 -3.081 -3.548 1.00 0.52 C ATOM 406 C ILE A 24 -0.009 -3.950 -2.838 1.00 0.55 C ATOM 407 O ILE A 24 1.033 -4.307 -3.393 1.00 0.58 O ATOM 408 CB ILE A 24 -1.236 -3.558 -4.993 1.00 0.63 C ATOM 409 CG1 ILE A 24 -2.217 -2.628 -5.719 1.00 0.64 C ATOM 410 CG2 ILE A 24 -1.771 -4.986 -4.966 1.00 0.74 C ATOM 411 CD1 ILE A 24 -1.492 -1.603 -6.583 1.00 2.24 C ATOM 0 H ILE A 24 0.355 -1.669 -4.109 1.00 0.43 H new ATOM 0 HA ILE A 24 -2.011 -3.124 -3.060 1.00 0.52 H new ATOM 0 HB ILE A 24 -0.287 -3.537 -5.529 1.00 0.63 H new ATOM 0 HG12 ILE A 24 -2.886 -3.221 -6.343 1.00 0.64 H new ATOM 0 HG13 ILE A 24 -2.838 -2.112 -4.987 1.00 0.64 H new ATOM 0 HG21 ILE A 24 -1.918 -5.339 -5.987 1.00 0.74 H new ATOM 0 HG22 ILE A 24 -1.056 -5.633 -4.458 1.00 0.74 H new ATOM 0 HG23 ILE A 24 -2.722 -5.008 -4.434 1.00 0.74 H new ATOM 0 HD11 ILE A 24 -2.222 -0.964 -7.080 1.00 2.24 H new ATOM 0 HD12 ILE A 24 -0.843 -0.992 -5.956 1.00 2.24 H new ATOM 0 HD13 ILE A 24 -0.892 -2.119 -7.333 1.00 2.24 H new ATOM 423 N LEU A 25 -0.288 -4.266 -1.584 1.00 0.61 N ATOM 424 CA LEU A 25 0.538 -5.144 -0.798 1.00 0.64 C ATOM 425 C LEU A 25 -0.275 -6.381 -0.509 1.00 0.75 C ATOM 426 O LEU A 25 -0.977 -6.422 0.485 1.00 1.14 O ATOM 427 CB LEU A 25 1.010 -4.424 0.470 1.00 0.66 C ATOM 428 CG LEU A 25 2.272 -3.614 0.228 1.00 0.59 C ATOM 429 CD1 LEU A 25 2.506 -2.706 1.423 1.00 0.65 C ATOM 430 CD2 LEU A 25 3.472 -4.522 0.087 1.00 0.66 C ATOM 0 H LEU A 25 -1.105 -3.912 -1.085 1.00 0.61 H new ATOM 0 HA LEU A 25 1.444 -5.436 -1.330 1.00 0.64 H new ATOM 0 HB2 LEU A 25 0.219 -3.765 0.828 1.00 0.66 H new ATOM 0 HB3 LEU A 25 1.195 -5.157 1.256 1.00 0.66 H new ATOM 0 HG LEU A 25 2.146 -3.038 -0.689 1.00 0.59 H new ATOM 0 HD11 LEU A 25 3.410 -2.118 1.262 1.00 0.65 H new ATOM 0 HD12 LEU A 25 1.654 -2.036 1.543 1.00 0.65 H new ATOM 0 HD13 LEU A 25 2.622 -3.311 2.322 1.00 0.65 H new ATOM 0 HD21 LEU A 25 4.365 -3.921 -0.086 1.00 0.66 H new ATOM 0 HD22 LEU A 25 3.597 -5.104 1.000 1.00 0.66 H new ATOM 0 HD23 LEU A 25 3.321 -5.197 -0.755 1.00 0.66 H new ATOM 442 N HIS A 26 -0.161 -7.395 -1.360 1.00 0.71 N ATOM 443 CA HIS A 26 -0.798 -8.693 -1.162 1.00 0.74 C ATOM 444 C HIS A 26 -2.276 -8.599 -1.493 1.00 0.73 C ATOM 445 O HIS A 26 -3.091 -8.571 -0.578 1.00 1.17 O ATOM 446 CB HIS A 26 -0.605 -9.234 0.271 1.00 0.80 C ATOM 447 CG HIS A 26 0.816 -9.169 0.759 1.00 1.20 C ATOM 448 ND1 HIS A 26 1.435 -8.120 1.389 1.00 1.88 N flip ATOM 449 CD2 HIS A 26 1.735 -10.179 0.635 1.00 1.49 C flip ATOM 450 CE1 HIS A 26 2.761 -8.482 1.616 1.00 2.46 C flip ATOM 451 NE2 HIS A 26 2.888 -9.741 1.169 1.00 2.23 N flip ATOM 0 H HIS A 26 0.385 -7.338 -2.220 1.00 0.71 H new ATOM 0 HA HIS A 26 -0.314 -9.399 -1.837 1.00 0.74 H new ATOM 0 HB2 HIS A 26 -1.239 -8.666 0.952 1.00 0.80 H new ATOM 0 HB3 HIS A 26 -0.945 -10.269 0.307 1.00 0.80 H new ATOM 0 HD2 HIS A 26 1.564 -11.148 0.190 1.00 1.49 H new ATOM 0 HE1 HIS A 26 3.532 -7.872 2.062 1.00 2.46 H new ATOM 0 HE2 HIS A 26 3.745 -10.292 1.227 1.00 2.23 H new ATOM 459 N HIS A 27 -2.618 -8.606 -2.792 1.00 0.77 N ATOM 460 CA HIS A 27 -3.984 -8.467 -3.296 1.00 0.80 C ATOM 461 C HIS A 27 -4.869 -7.675 -2.331 1.00 0.69 C ATOM 462 O HIS A 27 -5.916 -8.140 -1.883 1.00 0.64 O ATOM 463 CB HIS A 27 -4.570 -9.848 -3.624 1.00 0.98 C ATOM 464 CG HIS A 27 -4.378 -10.882 -2.542 1.00 1.39 C ATOM 465 ND1 HIS A 27 -5.320 -11.235 -1.609 1.00 2.60 N ATOM 466 CD2 HIS A 27 -3.249 -11.620 -2.298 1.00 2.24 C ATOM 467 CE1 HIS A 27 -4.771 -12.176 -0.821 1.00 3.07 C ATOM 468 NE2 HIS A 27 -3.508 -12.436 -1.194 1.00 2.77 N ATOM 0 H HIS A 27 -1.929 -8.712 -3.537 1.00 0.77 H new ATOM 0 HA HIS A 27 -3.952 -7.889 -4.220 1.00 0.80 H new ATOM 0 HB2 HIS A 27 -5.637 -9.739 -3.820 1.00 0.98 H new ATOM 0 HB3 HIS A 27 -4.113 -10.214 -4.544 1.00 0.98 H new ATOM 0 HD2 HIS A 27 -2.326 -11.578 -2.858 1.00 2.24 H new ATOM 0 HE1 HIS A 27 -5.278 -12.658 0.002 1.00 3.07 H new ATOM 0 HE2 HIS A 27 -2.865 -13.098 -0.758 1.00 2.77 H new ATOM 476 N LYS A 28 -4.412 -6.464 -1.995 1.00 0.78 N ATOM 477 CA LYS A 28 -5.085 -5.603 -1.044 1.00 0.63 C ATOM 478 C LYS A 28 -4.813 -4.159 -1.406 1.00 0.60 C ATOM 479 O LYS A 28 -3.877 -3.895 -2.150 1.00 0.83 O ATOM 480 CB LYS A 28 -4.620 -5.903 0.386 1.00 0.74 C ATOM 481 CG LYS A 28 -5.625 -6.828 1.090 1.00 0.87 C ATOM 482 CD LYS A 28 -4.961 -8.017 1.789 1.00 1.19 C ATOM 483 CE LYS A 28 -5.322 -8.046 3.272 1.00 1.62 C ATOM 484 NZ LYS A 28 -5.295 -9.425 3.796 1.00 2.11 N ATOM 0 H LYS A 28 -3.559 -6.061 -2.383 1.00 0.78 H new ATOM 0 HA LYS A 28 -6.158 -5.789 -1.086 1.00 0.63 H new ATOM 0 HB2 LYS A 28 -3.636 -6.372 0.365 1.00 0.74 H new ATOM 0 HB3 LYS A 28 -4.518 -4.973 0.945 1.00 0.74 H new ATOM 0 HG2 LYS A 28 -6.188 -6.251 1.824 1.00 0.87 H new ATOM 0 HG3 LYS A 28 -6.342 -7.199 0.358 1.00 0.87 H new ATOM 0 HD2 LYS A 28 -5.278 -8.946 1.315 1.00 1.19 H new ATOM 0 HD3 LYS A 28 -3.879 -7.953 1.675 1.00 1.19 H new ATOM 0 HE2 LYS A 28 -4.622 -7.426 3.833 1.00 1.62 H new ATOM 0 HE3 LYS A 28 -6.314 -7.617 3.417 1.00 1.62 H new ATOM 0 HZ1 LYS A 28 -5.544 -9.418 4.806 1.00 2.11 H new ATOM 0 HZ2 LYS A 28 -5.981 -10.008 3.275 1.00 2.11 H new ATOM 0 HZ3 LYS A 28 -4.341 -9.823 3.677 1.00 2.11 H new ATOM 498 N VAL A 29 -5.606 -3.232 -0.886 1.00 0.43 N ATOM 499 CA VAL A 29 -5.477 -1.828 -1.181 1.00 0.46 C ATOM 500 C VAL A 29 -5.149 -1.150 0.133 1.00 0.41 C ATOM 501 O VAL A 29 -5.977 -1.036 1.037 1.00 0.46 O ATOM 502 CB VAL A 29 -6.775 -1.339 -1.803 1.00 0.46 C ATOM 503 CG1 VAL A 29 -7.028 0.146 -1.575 1.00 0.85 C ATOM 504 CG2 VAL A 29 -6.938 -1.727 -3.257 1.00 0.65 C ATOM 0 H VAL A 29 -6.365 -3.446 -0.239 1.00 0.43 H new ATOM 0 HA VAL A 29 -4.689 -1.605 -1.900 1.00 0.46 H new ATOM 0 HB VAL A 29 -7.556 -1.873 -1.262 1.00 0.46 H new ATOM 0 HG11 VAL A 29 -7.970 0.431 -2.044 1.00 0.85 H new ATOM 0 HG12 VAL A 29 -7.080 0.346 -0.505 1.00 0.85 H new ATOM 0 HG13 VAL A 29 -6.215 0.725 -2.013 1.00 0.85 H new ATOM 0 HG21 VAL A 29 -7.887 -1.343 -3.632 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -6.120 -1.304 -3.840 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -6.925 -2.813 -3.347 1.00 0.65 H new ATOM 514 N TYR A 30 -3.913 -0.695 0.223 1.00 0.39 N ATOM 515 CA TYR A 30 -3.413 0.024 1.355 1.00 0.39 C ATOM 516 C TYR A 30 -3.212 1.487 0.987 1.00 0.36 C ATOM 517 O TYR A 30 -3.090 1.821 -0.190 1.00 0.48 O ATOM 518 CB TYR A 30 -2.092 -0.627 1.698 1.00 0.46 C ATOM 519 CG TYR A 30 -2.167 -1.931 2.444 1.00 0.45 C ATOM 520 CD1 TYR A 30 -2.340 -1.925 3.834 1.00 1.73 C ATOM 521 CD2 TYR A 30 -2.072 -3.153 1.759 1.00 1.97 C ATOM 522 CE1 TYR A 30 -2.398 -3.143 4.531 1.00 1.75 C ATOM 523 CE2 TYR A 30 -2.126 -4.361 2.470 1.00 1.96 C ATOM 524 CZ TYR A 30 -2.259 -4.364 3.863 1.00 0.58 C ATOM 525 OH TYR A 30 -2.332 -5.539 4.549 1.00 0.71 O ATOM 0 H TYR A 30 -3.220 -0.824 -0.514 1.00 0.39 H new ATOM 0 HA TYR A 30 -4.101 -0.006 2.200 1.00 0.39 H new ATOM 0 HB2 TYR A 30 -1.542 -0.793 0.772 1.00 0.46 H new ATOM 0 HB3 TYR A 30 -1.509 0.075 2.294 1.00 0.46 H new ATOM 0 HD1 TYR A 30 -2.428 -0.990 4.366 1.00 1.73 H new ATOM 0 HD2 TYR A 30 -1.957 -3.163 0.685 1.00 1.97 H new ATOM 0 HE1 TYR A 30 -2.552 -3.137 5.600 1.00 1.75 H new ATOM 0 HE2 TYR A 30 -2.064 -5.298 1.937 1.00 1.96 H new ATOM 0 HH TYR A 30 -2.215 -6.288 3.928 1.00 0.71 H new ATOM 535 N ASP A 31 -3.123 2.338 2.007 1.00 0.32 N ATOM 536 CA ASP A 31 -2.998 3.778 1.911 1.00 0.27 C ATOM 537 C ASP A 31 -2.170 4.276 3.068 1.00 0.34 C ATOM 538 O ASP A 31 -2.629 4.343 4.208 1.00 0.59 O ATOM 539 CB ASP A 31 -4.351 4.461 1.988 1.00 0.41 C ATOM 540 CG ASP A 31 -4.251 5.982 1.888 1.00 0.40 C ATOM 541 OD1 ASP A 31 -3.132 6.480 1.649 1.00 1.63 O ATOM 542 OD2 ASP A 31 -5.318 6.632 1.933 1.00 1.76 O ATOM 0 H ASP A 31 -3.138 2.016 2.975 1.00 0.32 H new ATOM 0 HA ASP A 31 -2.534 4.010 0.952 1.00 0.27 H new ATOM 0 HB2 ASP A 31 -4.987 4.089 1.185 1.00 0.41 H new ATOM 0 HB3 ASP A 31 -4.835 4.194 2.927 1.00 0.41 H new ATOM 547 N LEU A 32 -0.921 4.593 2.776 1.00 0.35 N ATOM 548 CA LEU A 32 0.017 5.044 3.779 1.00 0.52 C ATOM 549 C LEU A 32 0.308 6.507 3.497 1.00 0.41 C ATOM 550 O LEU A 32 1.426 6.966 3.661 1.00 0.39 O ATOM 551 CB LEU A 32 1.256 4.134 3.865 1.00 0.82 C ATOM 552 CG LEU A 32 1.299 2.988 2.867 1.00 0.40 C ATOM 553 CD1 LEU A 32 2.680 2.357 2.856 1.00 0.42 C ATOM 554 CD2 LEU A 32 0.313 1.893 3.224 1.00 0.52 C ATOM 0 H LEU A 32 -0.532 4.544 1.835 1.00 0.35 H new ATOM 0 HA LEU A 32 -0.406 4.970 4.781 1.00 0.52 H new ATOM 0 HB2 LEU A 32 2.146 4.748 3.725 1.00 0.82 H new ATOM 0 HB3 LEU A 32 1.310 3.718 4.871 1.00 0.82 H new ATOM 0 HG LEU A 32 1.045 3.410 1.895 1.00 0.40 H new ATOM 0 HD11 LEU A 32 2.700 1.537 2.138 1.00 0.42 H new ATOM 0 HD12 LEU A 32 3.420 3.106 2.573 1.00 0.42 H new ATOM 0 HD13 LEU A 32 2.913 1.974 3.850 1.00 0.42 H new ATOM 0 HD21 LEU A 32 0.375 1.093 2.486 1.00 0.52 H new ATOM 0 HD22 LEU A 32 0.552 1.496 4.211 1.00 0.52 H new ATOM 0 HD23 LEU A 32 -0.697 2.302 3.232 1.00 0.52 H new ATOM 566 N THR A 33 -0.703 7.269 3.093 1.00 0.49 N ATOM 567 CA THR A 33 -0.541 8.689 2.809 1.00 0.40 C ATOM 568 C THR A 33 -0.065 9.421 4.046 1.00 0.34 C ATOM 569 O THR A 33 0.950 10.112 4.030 1.00 0.39 O ATOM 570 CB THR A 33 -1.859 9.269 2.299 1.00 0.56 C ATOM 571 OG1 THR A 33 -1.634 9.648 0.979 1.00 0.93 O ATOM 572 CG2 THR A 33 -2.317 10.574 2.932 1.00 0.88 C ATOM 0 H THR A 33 -1.652 6.922 2.954 1.00 0.49 H new ATOM 0 HA THR A 33 0.214 8.816 2.033 1.00 0.40 H new ATOM 0 HB THR A 33 -2.602 8.498 2.503 1.00 0.56 H new ATOM 0 HG1 THR A 33 -0.921 10.319 0.948 1.00 0.93 H new ATOM 0 HG21 THR A 33 -3.263 10.882 2.487 1.00 0.88 H new ATOM 0 HG22 THR A 33 -2.450 10.431 4.004 1.00 0.88 H new ATOM 0 HG23 THR A 33 -1.566 11.345 2.759 1.00 0.88 H new ATOM 580 N LYS A 34 -0.792 9.260 5.150 1.00 0.44 N ATOM 581 CA LYS A 34 -0.436 9.948 6.375 1.00 0.49 C ATOM 582 C LYS A 34 0.703 9.212 7.063 1.00 0.40 C ATOM 583 O LYS A 34 1.175 9.654 8.101 1.00 0.49 O ATOM 584 CB LYS A 34 -1.672 10.075 7.271 1.00 0.69 C ATOM 585 CG LYS A 34 -1.720 11.442 7.972 1.00 1.36 C ATOM 586 CD LYS A 34 -1.298 11.345 9.441 1.00 1.46 C ATOM 587 CE LYS A 34 -2.050 12.385 10.277 1.00 2.10 C ATOM 588 NZ LYS A 34 -2.427 11.823 11.591 1.00 2.34 N ATOM 0 H LYS A 34 -1.619 8.666 5.216 1.00 0.44 H new ATOM 0 HA LYS A 34 -0.087 10.956 6.154 1.00 0.49 H new ATOM 0 HB2 LYS A 34 -2.573 9.940 6.672 1.00 0.69 H new ATOM 0 HB3 LYS A 34 -1.664 9.282 8.018 1.00 0.69 H new ATOM 0 HG2 LYS A 34 -1.065 12.140 7.451 1.00 1.36 H new ATOM 0 HG3 LYS A 34 -2.730 11.846 7.910 1.00 1.36 H new ATOM 0 HD2 LYS A 34 -1.504 10.344 9.821 1.00 1.46 H new ATOM 0 HD3 LYS A 34 -0.223 11.505 9.530 1.00 1.46 H new ATOM 0 HE2 LYS A 34 -1.425 13.267 10.418 1.00 2.10 H new ATOM 0 HE3 LYS A 34 -2.944 12.710 9.745 1.00 2.10 H new ATOM 0 HZ1 LYS A 34 -2.936 12.543 12.143 1.00 2.34 H new ATOM 0 HZ2 LYS A 34 -3.041 10.996 11.451 1.00 2.34 H new ATOM 0 HZ3 LYS A 34 -1.570 11.535 12.104 1.00 2.34 H new ATOM 602 N PHE A 35 1.125 8.088 6.484 1.00 0.30 N ATOM 603 CA PHE A 35 2.207 7.277 6.973 1.00 0.28 C ATOM 604 C PHE A 35 3.469 7.520 6.169 1.00 0.25 C ATOM 605 O PHE A 35 4.525 7.054 6.562 1.00 0.29 O ATOM 606 CB PHE A 35 1.827 5.825 6.791 1.00 0.29 C ATOM 607 CG PHE A 35 2.824 4.848 7.369 1.00 0.28 C ATOM 608 CD1 PHE A 35 3.124 4.888 8.738 1.00 1.98 C ATOM 609 CD2 PHE A 35 3.463 3.908 6.546 1.00 2.17 C ATOM 610 CE1 PHE A 35 4.030 3.970 9.291 1.00 1.93 C ATOM 611 CE2 PHE A 35 4.339 2.969 7.097 1.00 2.24 C ATOM 612 CZ PHE A 35 4.639 3.007 8.471 1.00 0.41 C ATOM 0 H PHE A 35 0.700 7.717 5.634 1.00 0.30 H new ATOM 0 HA PHE A 35 2.388 7.526 8.019 1.00 0.28 H new ATOM 0 HB2 PHE A 35 0.856 5.654 7.256 1.00 0.29 H new ATOM 0 HB3 PHE A 35 1.711 5.622 5.726 1.00 0.29 H new ATOM 0 HD1 PHE A 35 2.656 5.628 9.370 1.00 1.98 H new ATOM 0 HD2 PHE A 35 3.277 3.910 5.482 1.00 2.17 H new ATOM 0 HE1 PHE A 35 4.258 4.004 10.346 1.00 1.93 H new ATOM 0 HE2 PHE A 35 4.786 2.214 6.468 1.00 2.24 H new ATOM 0 HZ PHE A 35 5.335 2.298 8.893 1.00 0.41 H new ATOM 622 N LEU A 36 3.381 8.211 5.035 1.00 0.25 N ATOM 623 CA LEU A 36 4.535 8.517 4.215 1.00 0.33 C ATOM 624 C LEU A 36 5.610 9.146 5.067 1.00 0.40 C ATOM 625 O LEU A 36 6.689 8.582 5.218 1.00 0.47 O ATOM 626 CB LEU A 36 4.105 9.414 3.035 1.00 0.39 C ATOM 627 CG LEU A 36 3.539 8.685 1.809 1.00 0.52 C ATOM 628 CD1 LEU A 36 3.404 9.667 0.648 1.00 1.02 C ATOM 629 CD2 LEU A 36 4.411 7.505 1.407 1.00 0.74 C ATOM 0 H LEU A 36 2.502 8.572 4.664 1.00 0.25 H new ATOM 0 HA LEU A 36 4.956 7.605 3.791 1.00 0.33 H new ATOM 0 HB2 LEU A 36 3.354 10.118 3.394 1.00 0.39 H new ATOM 0 HB3 LEU A 36 4.967 10.002 2.718 1.00 0.39 H new ATOM 0 HG LEU A 36 2.557 8.291 2.069 1.00 0.52 H new ATOM 0 HD11 LEU A 36 3.002 9.148 -0.222 1.00 1.02 H new ATOM 0 HD12 LEU A 36 2.730 10.476 0.932 1.00 1.02 H new ATOM 0 HD13 LEU A 36 4.383 10.079 0.404 1.00 1.02 H new ATOM 0 HD21 LEU A 36 3.979 7.013 0.535 1.00 0.74 H new ATOM 0 HD22 LEU A 36 5.413 7.859 1.164 1.00 0.74 H new ATOM 0 HD23 LEU A 36 4.467 6.796 2.233 1.00 0.74 H new ATOM 641 N GLU A 37 5.281 10.248 5.720 1.00 0.52 N ATOM 642 CA GLU A 37 6.216 10.908 6.617 1.00 0.64 C ATOM 643 C GLU A 37 6.155 10.335 8.034 1.00 0.62 C ATOM 644 O GLU A 37 6.562 10.970 9.002 1.00 0.90 O ATOM 645 CB GLU A 37 5.946 12.408 6.613 1.00 0.77 C ATOM 646 CG GLU A 37 6.406 13.031 5.289 1.00 1.30 C ATOM 647 CD GLU A 37 6.931 14.456 5.490 1.00 1.83 C ATOM 648 OE1 GLU A 37 7.718 14.658 6.442 1.00 2.90 O ATOM 649 OE2 GLU A 37 6.542 15.335 4.688 1.00 2.38 O ATOM 0 H GLU A 37 4.372 10.705 5.646 1.00 0.52 H new ATOM 0 HA GLU A 37 7.228 10.725 6.256 1.00 0.64 H new ATOM 0 HB2 GLU A 37 4.882 12.593 6.759 1.00 0.77 H new ATOM 0 HB3 GLU A 37 6.468 12.880 7.445 1.00 0.77 H new ATOM 0 HG2 GLU A 37 7.188 12.413 4.848 1.00 1.30 H new ATOM 0 HG3 GLU A 37 5.575 13.045 4.584 1.00 1.30 H new ATOM 656 N GLU A 38 5.635 9.124 8.169 1.00 0.51 N ATOM 657 CA GLU A 38 5.526 8.409 9.420 1.00 0.54 C ATOM 658 C GLU A 38 6.107 6.996 9.303 1.00 0.54 C ATOM 659 O GLU A 38 6.016 6.225 10.258 1.00 0.77 O ATOM 660 CB GLU A 38 4.056 8.389 9.862 1.00 0.66 C ATOM 661 CG GLU A 38 3.902 8.966 11.266 1.00 1.05 C ATOM 662 CD GLU A 38 2.777 8.273 12.041 1.00 1.23 C ATOM 663 OE1 GLU A 38 1.609 8.701 11.888 1.00 2.01 O ATOM 664 OE2 GLU A 38 3.100 7.322 12.787 1.00 2.24 O ATOM 0 H GLU A 38 5.265 8.598 7.377 1.00 0.51 H new ATOM 0 HA GLU A 38 6.112 8.922 10.182 1.00 0.54 H new ATOM 0 HB2 GLU A 38 3.453 8.965 9.160 1.00 0.66 H new ATOM 0 HB3 GLU A 38 3.680 7.366 9.841 1.00 0.66 H new ATOM 0 HG2 GLU A 38 4.840 8.856 11.810 1.00 1.05 H new ATOM 0 HG3 GLU A 38 3.695 10.034 11.200 1.00 1.05 H new ATOM 671 N HIS A 39 6.705 6.641 8.156 1.00 0.44 N ATOM 672 CA HIS A 39 7.254 5.317 7.942 1.00 0.49 C ATOM 673 C HIS A 39 8.694 5.309 8.434 1.00 0.56 C ATOM 674 O HIS A 39 9.476 6.183 8.057 1.00 0.80 O ATOM 675 CB HIS A 39 7.139 4.894 6.482 1.00 0.57 C ATOM 676 CG HIS A 39 7.773 3.545 6.159 1.00 0.41 C ATOM 677 ND1 HIS A 39 8.824 3.387 5.313 1.00 0.57 N ATOM 678 CD2 HIS A 39 7.455 2.279 6.588 1.00 0.46 C ATOM 679 CE1 HIS A 39 9.131 2.102 5.188 1.00 0.63 C ATOM 680 NE2 HIS A 39 8.303 1.370 5.932 1.00 0.39 N ATOM 0 H HIS A 39 6.816 7.270 7.360 1.00 0.44 H new ATOM 0 HA HIS A 39 6.681 4.583 8.509 1.00 0.49 H new ATOM 0 HB2 HIS A 39 6.084 4.859 6.210 1.00 0.57 H new ATOM 0 HB3 HIS A 39 7.604 5.658 5.859 1.00 0.57 H new ATOM 0 HD1 HIS A 39 9.309 4.149 4.840 1.00 0.57 H new ATOM 0 HD2 HIS A 39 6.687 2.026 7.304 1.00 0.46 H new ATOM 0 HE1 HIS A 39 9.930 1.710 4.577 1.00 0.63 H new ATOM 688 N PRO A 40 9.051 4.341 9.285 1.00 0.66 N ATOM 689 CA PRO A 40 10.389 4.207 9.821 1.00 0.73 C ATOM 690 C PRO A 40 11.337 3.683 8.744 1.00 1.17 C ATOM 691 O PRO A 40 11.545 2.481 8.602 1.00 2.12 O ATOM 692 CB PRO A 40 10.266 3.277 11.029 1.00 0.93 C ATOM 693 CG PRO A 40 8.942 2.546 10.845 1.00 1.27 C ATOM 694 CD PRO A 40 8.169 3.306 9.786 1.00 1.06 C ATOM 0 HA PRO A 40 10.815 5.159 10.138 1.00 0.73 H new ATOM 0 HB2 PRO A 40 11.099 2.576 11.071 1.00 0.93 H new ATOM 0 HB3 PRO A 40 10.277 3.841 11.962 1.00 0.93 H new ATOM 0 HG2 PRO A 40 9.109 1.514 10.536 1.00 1.27 H new ATOM 0 HG3 PRO A 40 8.385 2.512 11.781 1.00 1.27 H new ATOM 0 HD2 PRO A 40 7.859 2.640 8.981 1.00 1.06 H new ATOM 0 HD3 PRO A 40 7.263 3.741 10.207 1.00 1.06 H new ATOM 702 N GLY A 41 11.915 4.602 7.970 1.00 0.68 N ATOM 703 CA GLY A 41 12.869 4.257 6.936 1.00 1.08 C ATOM 704 C GLY A 41 12.846 5.303 5.836 1.00 0.56 C ATOM 705 O GLY A 41 13.742 6.138 5.748 1.00 0.73 O ATOM 0 H GLY A 41 11.730 5.602 8.048 1.00 0.68 H new ATOM 0 HA2 GLY A 41 13.870 4.188 7.362 1.00 1.08 H new ATOM 0 HA3 GLY A 41 12.630 3.277 6.522 1.00 1.08 H new ATOM 709 N GLY A 42 11.815 5.265 4.998 1.00 0.51 N ATOM 710 CA GLY A 42 11.678 6.203 3.899 1.00 0.67 C ATOM 711 C GLY A 42 10.223 6.431 3.530 1.00 0.49 C ATOM 712 O GLY A 42 9.346 5.661 3.861 1.00 0.97 O ATOM 0 H GLY A 42 11.057 4.586 5.064 1.00 0.51 H new ATOM 0 HA2 GLY A 42 12.137 7.153 4.173 1.00 0.67 H new ATOM 0 HA3 GLY A 42 12.219 5.827 3.030 1.00 0.67 H new ATOM 716 N GLU A 43 9.949 7.474 2.782 1.00 0.50 N ATOM 717 CA GLU A 43 8.588 7.744 2.317 1.00 0.40 C ATOM 718 C GLU A 43 8.503 7.559 0.809 1.00 0.40 C ATOM 719 O GLU A 43 7.479 7.142 0.268 1.00 0.39 O ATOM 720 CB GLU A 43 8.209 9.154 2.753 1.00 0.58 C ATOM 721 CG GLU A 43 8.921 10.257 1.967 1.00 1.05 C ATOM 722 CD GLU A 43 7.992 10.891 0.927 1.00 2.44 C ATOM 723 OE1 GLU A 43 7.807 10.272 -0.145 1.00 3.73 O ATOM 724 OE2 GLU A 43 7.473 11.987 1.222 1.00 3.26 O ATOM 0 H GLU A 43 10.643 8.156 2.477 1.00 0.50 H new ATOM 0 HA GLU A 43 7.879 7.042 2.756 1.00 0.40 H new ATOM 0 HB2 GLU A 43 7.132 9.281 2.644 1.00 0.58 H new ATOM 0 HB3 GLU A 43 8.438 9.270 3.812 1.00 0.58 H new ATOM 0 HG2 GLU A 43 9.277 11.024 2.655 1.00 1.05 H new ATOM 0 HG3 GLU A 43 9.798 9.843 1.469 1.00 1.05 H new ATOM 731 N GLU A 44 9.629 7.789 0.137 1.00 0.46 N ATOM 732 CA GLU A 44 9.642 7.732 -1.311 1.00 0.49 C ATOM 733 C GLU A 44 9.510 6.297 -1.736 1.00 0.46 C ATOM 734 O GLU A 44 8.794 6.031 -2.686 1.00 0.48 O ATOM 735 CB GLU A 44 10.946 8.271 -1.876 1.00 0.59 C ATOM 736 CG GLU A 44 11.022 8.109 -3.409 1.00 1.28 C ATOM 737 CD GLU A 44 12.363 7.529 -3.839 1.00 2.19 C ATOM 738 OE1 GLU A 44 12.691 6.430 -3.342 1.00 3.30 O ATOM 739 OE2 GLU A 44 13.023 8.202 -4.659 1.00 3.13 O ATOM 0 H GLU A 44 10.526 8.012 0.568 1.00 0.46 H new ATOM 0 HA GLU A 44 8.818 8.340 -1.684 1.00 0.49 H new ATOM 0 HB2 GLU A 44 11.045 9.325 -1.617 1.00 0.59 H new ATOM 0 HB3 GLU A 44 11.784 7.749 -1.414 1.00 0.59 H new ATOM 0 HG2 GLU A 44 10.216 7.458 -3.748 1.00 1.28 H new ATOM 0 HG3 GLU A 44 10.872 9.077 -3.887 1.00 1.28 H new ATOM 746 N VAL A 45 10.144 5.359 -1.031 1.00 0.45 N ATOM 747 CA VAL A 45 9.966 3.948 -1.351 1.00 0.46 C ATOM 748 C VAL A 45 8.485 3.580 -1.391 1.00 0.45 C ATOM 749 O VAL A 45 8.048 2.751 -2.191 1.00 0.49 O ATOM 750 CB VAL A 45 10.714 3.116 -0.309 1.00 0.50 C ATOM 751 CG1 VAL A 45 12.209 3.133 -0.629 1.00 0.98 C ATOM 752 CG2 VAL A 45 10.465 3.593 1.133 1.00 0.93 C ATOM 0 H VAL A 45 10.773 5.548 -0.250 1.00 0.45 H new ATOM 0 HA VAL A 45 10.372 3.741 -2.341 1.00 0.46 H new ATOM 0 HB VAL A 45 10.329 2.098 -0.363 1.00 0.50 H new ATOM 0 HG11 VAL A 45 12.746 2.541 0.112 1.00 0.98 H new ATOM 0 HG12 VAL A 45 12.374 2.711 -1.620 1.00 0.98 H new ATOM 0 HG13 VAL A 45 12.574 4.160 -0.607 1.00 0.98 H new ATOM 0 HG21 VAL A 45 11.023 2.963 1.826 1.00 0.93 H new ATOM 0 HG22 VAL A 45 10.795 4.627 1.236 1.00 0.93 H new ATOM 0 HG23 VAL A 45 9.401 3.527 1.359 1.00 0.93 H new ATOM 762 N LEU A 46 7.694 4.267 -0.566 1.00 0.44 N ATOM 763 CA LEU A 46 6.267 3.928 -0.518 1.00 0.44 C ATOM 764 C LEU A 46 5.557 4.481 -1.752 1.00 0.45 C ATOM 765 O LEU A 46 4.530 3.962 -2.181 1.00 0.51 O ATOM 766 CB LEU A 46 5.630 4.470 0.759 1.00 0.48 C ATOM 767 CG LEU A 46 6.337 4.062 2.063 1.00 0.53 C ATOM 768 CD1 LEU A 46 5.343 3.936 3.215 1.00 0.79 C ATOM 769 CD2 LEU A 46 7.072 2.727 1.941 1.00 0.54 C ATOM 0 H LEU A 46 7.993 5.023 0.049 1.00 0.44 H new ATOM 0 HA LEU A 46 6.164 2.843 -0.513 1.00 0.44 H new ATOM 0 HB2 LEU A 46 5.606 5.558 0.702 1.00 0.48 H new ATOM 0 HB3 LEU A 46 4.595 4.131 0.803 1.00 0.48 H new ATOM 0 HG LEU A 46 7.059 4.854 2.261 1.00 0.53 H new ATOM 0 HD11 LEU A 46 5.873 3.647 4.123 1.00 0.79 H new ATOM 0 HD12 LEU A 46 4.847 4.894 3.374 1.00 0.79 H new ATOM 0 HD13 LEU A 46 4.599 3.178 2.972 1.00 0.79 H new ATOM 0 HD21 LEU A 46 7.553 2.488 2.890 1.00 0.54 H new ATOM 0 HD22 LEU A 46 6.360 1.942 1.687 1.00 0.54 H new ATOM 0 HD23 LEU A 46 7.828 2.798 1.159 1.00 0.54 H new ATOM 781 N ARG A 47 6.135 5.521 -2.351 1.00 0.44 N ATOM 782 CA ARG A 47 5.689 6.103 -3.601 1.00 0.45 C ATOM 783 C ARG A 47 6.256 5.361 -4.807 1.00 0.43 C ATOM 784 O ARG A 47 5.596 5.274 -5.835 1.00 0.52 O ATOM 785 CB ARG A 47 6.110 7.569 -3.662 1.00 0.50 C ATOM 786 CG ARG A 47 5.363 8.281 -4.796 1.00 0.94 C ATOM 787 CD ARG A 47 6.008 9.631 -5.113 1.00 1.21 C ATOM 788 NE ARG A 47 6.608 9.624 -6.459 1.00 2.25 N ATOM 789 CZ ARG A 47 7.871 9.281 -6.752 1.00 3.24 C ATOM 790 NH1 ARG A 47 8.719 8.931 -5.786 1.00 3.78 N ATOM 791 NH2 ARG A 47 8.289 9.293 -8.019 1.00 4.36 N ATOM 0 H ARG A 47 6.952 5.991 -1.962 1.00 0.44 H new ATOM 0 HA ARG A 47 4.603 6.021 -3.637 1.00 0.45 H new ATOM 0 HB2 ARG A 47 5.896 8.057 -2.711 1.00 0.50 H new ATOM 0 HB3 ARG A 47 7.186 7.641 -3.822 1.00 0.50 H new ATOM 0 HG2 ARG A 47 5.365 7.654 -5.688 1.00 0.94 H new ATOM 0 HG3 ARG A 47 4.321 8.429 -4.513 1.00 0.94 H new ATOM 0 HD2 ARG A 47 5.259 10.420 -5.048 1.00 1.21 H new ATOM 0 HD3 ARG A 47 6.773 9.856 -4.370 1.00 1.21 H new ATOM 0 HE ARG A 47 6.010 9.905 -7.236 1.00 2.25 H new ATOM 0 HH11 ARG A 47 8.410 8.922 -4.814 1.00 3.78 H new ATOM 0 HH12 ARG A 47 9.678 8.672 -6.018 1.00 3.78 H new ATOM 0 HH21 ARG A 47 7.648 9.563 -8.765 1.00 4.36 H new ATOM 0 HH22 ARG A 47 9.250 9.032 -8.242 1.00 4.36 H new ATOM 805 N GLU A 48 7.448 4.787 -4.702 1.00 0.38 N ATOM 806 CA GLU A 48 8.088 4.081 -5.799 1.00 0.40 C ATOM 807 C GLU A 48 7.314 2.810 -6.107 1.00 0.41 C ATOM 808 O GLU A 48 7.452 2.246 -7.185 1.00 0.51 O ATOM 809 CB GLU A 48 9.545 3.747 -5.434 1.00 0.43 C ATOM 810 CG GLU A 48 10.546 4.556 -6.271 1.00 0.53 C ATOM 811 CD GLU A 48 11.501 3.635 -7.032 1.00 0.83 C ATOM 812 OE1 GLU A 48 11.056 3.088 -8.064 1.00 2.04 O ATOM 813 OE2 GLU A 48 12.654 3.478 -6.577 1.00 1.75 O ATOM 0 H GLU A 48 8.000 4.800 -3.845 1.00 0.38 H new ATOM 0 HA GLU A 48 8.091 4.717 -6.684 1.00 0.40 H new ATOM 0 HB2 GLU A 48 9.710 3.950 -4.376 1.00 0.43 H new ATOM 0 HB3 GLU A 48 9.722 2.682 -5.586 1.00 0.43 H new ATOM 0 HG2 GLU A 48 10.007 5.188 -6.976 1.00 0.53 H new ATOM 0 HG3 GLU A 48 11.117 5.219 -5.620 1.00 0.53 H new ATOM 820 N GLN A 49 6.467 2.381 -5.173 1.00 0.37 N ATOM 821 CA GLN A 49 5.612 1.232 -5.360 1.00 0.39 C ATOM 822 C GLN A 49 4.147 1.610 -5.222 1.00 0.40 C ATOM 823 O GLN A 49 3.267 0.752 -5.299 1.00 0.37 O ATOM 824 CB GLN A 49 5.981 0.180 -4.328 1.00 0.40 C ATOM 825 CG GLN A 49 7.453 -0.213 -4.411 1.00 0.44 C ATOM 826 CD GLN A 49 7.777 -0.941 -5.709 1.00 0.78 C ATOM 827 OE1 GLN A 49 6.911 -1.259 -6.509 1.00 1.52 O ATOM 828 NE2 GLN A 49 9.048 -1.231 -5.924 1.00 0.82 N ATOM 0 H GLN A 49 6.361 2.830 -4.263 1.00 0.37 H new ATOM 0 HA GLN A 49 5.757 0.839 -6.366 1.00 0.39 H new ATOM 0 HB2 GLN A 49 5.763 0.560 -3.330 1.00 0.40 H new ATOM 0 HB3 GLN A 49 5.361 -0.704 -4.475 1.00 0.40 H new ATOM 0 HG2 GLN A 49 8.072 0.681 -4.333 1.00 0.44 H new ATOM 0 HG3 GLN A 49 7.706 -0.851 -3.564 1.00 0.44 H new ATOM 0 HE21 GLN A 49 9.756 -0.956 -5.243 1.00 0.82 H new ATOM 0 HE22 GLN A 49 9.321 -1.729 -6.771 1.00 0.82 H new ATOM 837 N ALA A 50 3.878 2.895 -4.991 1.00 0.50 N ATOM 838 CA ALA A 50 2.534 3.396 -4.893 1.00 0.52 C ATOM 839 C ALA A 50 1.731 2.988 -6.119 1.00 0.45 C ATOM 840 O ALA A 50 2.287 2.822 -7.201 1.00 0.56 O ATOM 841 CB ALA A 50 2.537 4.908 -4.748 1.00 0.65 C ATOM 0 H ALA A 50 4.597 3.608 -4.868 1.00 0.50 H new ATOM 0 HA ALA A 50 2.068 2.965 -4.007 1.00 0.52 H new ATOM 0 HB1 ALA A 50 1.511 5.269 -4.675 1.00 0.65 H new ATOM 0 HB2 ALA A 50 3.084 5.186 -3.847 1.00 0.65 H new ATOM 0 HB3 ALA A 50 3.018 5.356 -5.617 1.00 0.65 H new ATOM 847 N GLY A 51 0.412 2.863 -5.961 1.00 0.35 N ATOM 848 CA GLY A 51 -0.500 2.379 -6.974 1.00 0.36 C ATOM 849 C GLY A 51 0.077 1.182 -7.727 1.00 0.39 C ATOM 850 O GLY A 51 -0.171 1.025 -8.917 1.00 0.58 O ATOM 0 H GLY A 51 -0.058 3.107 -5.089 1.00 0.35 H new ATOM 0 HA2 GLY A 51 -1.444 2.096 -6.509 1.00 0.36 H new ATOM 0 HA3 GLY A 51 -0.720 3.181 -7.679 1.00 0.36 H new ATOM 854 N GLY A 52 0.884 0.354 -7.064 1.00 0.35 N ATOM 855 CA GLY A 52 1.620 -0.710 -7.706 1.00 0.38 C ATOM 856 C GLY A 52 1.929 -1.783 -6.683 1.00 0.38 C ATOM 857 O GLY A 52 1.459 -1.720 -5.556 1.00 0.40 O ATOM 0 H GLY A 52 1.040 0.412 -6.058 1.00 0.35 H new ATOM 0 HA2 GLY A 52 1.037 -1.129 -8.527 1.00 0.38 H new ATOM 0 HA3 GLY A 52 2.544 -0.323 -8.136 1.00 0.38 H new ATOM 861 N ASP A 53 2.668 -2.807 -7.061 1.00 0.45 N ATOM 862 CA ASP A 53 2.963 -3.925 -6.206 1.00 0.47 C ATOM 863 C ASP A 53 4.192 -3.607 -5.385 1.00 0.48 C ATOM 864 O ASP A 53 5.307 -3.609 -5.889 1.00 0.71 O ATOM 865 CB ASP A 53 3.191 -5.195 -7.032 1.00 0.59 C ATOM 866 CG ASP A 53 3.591 -4.965 -8.491 1.00 2.40 C ATOM 867 OD1 ASP A 53 2.676 -4.599 -9.265 1.00 3.29 O ATOM 868 OD2 ASP A 53 4.788 -5.101 -8.811 1.00 3.80 O ATOM 0 H ASP A 53 3.085 -2.881 -7.989 1.00 0.45 H new ATOM 0 HA ASP A 53 2.115 -4.103 -5.544 1.00 0.47 H new ATOM 0 HB2 ASP A 53 3.968 -5.788 -6.549 1.00 0.59 H new ATOM 0 HB3 ASP A 53 2.278 -5.790 -7.013 1.00 0.59 H new ATOM 873 N ALA A 54 3.994 -3.370 -4.093 1.00 0.38 N ATOM 874 CA ALA A 54 5.117 -3.122 -3.222 1.00 0.38 C ATOM 875 C ALA A 54 5.491 -4.387 -2.474 1.00 0.42 C ATOM 876 O ALA A 54 6.475 -4.366 -1.760 1.00 0.46 O ATOM 877 CB ALA A 54 4.785 -1.973 -2.272 1.00 0.38 C ATOM 0 H ALA A 54 3.081 -3.346 -3.640 1.00 0.38 H new ATOM 0 HA ALA A 54 5.984 -2.828 -3.814 1.00 0.38 H new ATOM 0 HB1 ALA A 54 5.635 -1.787 -1.615 1.00 0.38 H new ATOM 0 HB2 ALA A 54 4.570 -1.074 -2.850 1.00 0.38 H new ATOM 0 HB3 ALA A 54 3.914 -2.237 -1.673 1.00 0.38 H new ATOM 883 N THR A 55 4.731 -5.477 -2.602 1.00 0.47 N ATOM 884 CA THR A 55 4.941 -6.708 -1.869 1.00 0.55 C ATOM 885 C THR A 55 6.357 -7.203 -2.027 1.00 0.56 C ATOM 886 O THR A 55 6.987 -7.512 -1.024 1.00 0.64 O ATOM 887 CB THR A 55 3.922 -7.713 -2.394 1.00 0.66 C ATOM 888 OG1 THR A 55 2.639 -7.211 -2.118 1.00 0.97 O ATOM 889 CG2 THR A 55 4.030 -9.053 -1.696 1.00 0.91 C ATOM 0 H THR A 55 3.934 -5.520 -3.237 1.00 0.47 H new ATOM 0 HA THR A 55 4.801 -6.554 -0.799 1.00 0.55 H new ATOM 0 HB THR A 55 4.106 -7.853 -3.459 1.00 0.66 H new ATOM 0 HG1 THR A 55 2.206 -6.941 -2.955 1.00 0.97 H new ATOM 0 HG21 THR A 55 3.285 -9.736 -2.103 1.00 0.91 H new ATOM 0 HG22 THR A 55 5.026 -9.466 -1.854 1.00 0.91 H new ATOM 0 HG23 THR A 55 3.857 -8.922 -0.628 1.00 0.91 H new ATOM 897 N GLU A 56 6.864 -7.223 -3.259 1.00 0.56 N ATOM 898 CA GLU A 56 8.240 -7.613 -3.528 1.00 0.62 C ATOM 899 C GLU A 56 9.189 -6.891 -2.578 1.00 0.57 C ATOM 900 O GLU A 56 10.060 -7.512 -1.981 1.00 0.70 O ATOM 901 CB GLU A 56 8.586 -7.266 -4.979 1.00 0.71 C ATOM 902 CG GLU A 56 8.201 -8.413 -5.916 1.00 1.54 C ATOM 903 CD GLU A 56 9.347 -9.415 -6.072 1.00 2.51 C ATOM 904 OE1 GLU A 56 10.385 -9.012 -6.642 1.00 3.05 O ATOM 905 OE2 GLU A 56 9.156 -10.573 -5.640 1.00 3.64 O ATOM 0 H GLU A 56 6.333 -6.970 -4.092 1.00 0.56 H new ATOM 0 HA GLU A 56 8.348 -8.687 -3.373 1.00 0.62 H new ATOM 0 HB2 GLU A 56 8.063 -6.357 -5.275 1.00 0.71 H new ATOM 0 HB3 GLU A 56 9.653 -7.062 -5.065 1.00 0.71 H new ATOM 0 HG2 GLU A 56 7.320 -8.923 -5.526 1.00 1.54 H new ATOM 0 HG3 GLU A 56 7.931 -8.012 -6.893 1.00 1.54 H new ATOM 912 N ASN A 57 8.962 -5.591 -2.380 1.00 0.53 N ATOM 913 CA ASN A 57 9.730 -4.803 -1.438 1.00 0.49 C ATOM 914 C ASN A 57 9.451 -5.264 -0.035 1.00 0.45 C ATOM 915 O ASN A 57 10.373 -5.580 0.682 1.00 0.49 O ATOM 916 CB ASN A 57 9.367 -3.322 -1.496 1.00 0.52 C ATOM 917 CG ASN A 57 10.509 -2.519 -2.061 1.00 0.89 C ATOM 918 OD1 ASN A 57 10.318 -2.007 -3.264 1.00 2.26 O flip ATOM 919 ND2 ASN A 57 11.546 -2.355 -1.435 1.00 1.57 N flip ATOM 0 H ASN A 57 8.240 -5.064 -2.871 1.00 0.53 H new ATOM 0 HA ASN A 57 10.778 -4.935 -1.707 1.00 0.49 H new ATOM 0 HB2 ASN A 57 8.478 -3.184 -2.112 1.00 0.52 H new ATOM 0 HB3 ASN A 57 9.122 -2.963 -0.497 1.00 0.52 H new ATOM 0 HD21 ASN A 57 11.653 -2.768 -0.508 1.00 1.57 H new ATOM 0 HD22 ASN A 57 12.304 -1.805 -1.839 1.00 1.57 H new ATOM 926 N PHE A 58 8.190 -5.235 0.385 1.00 0.45 N ATOM 927 CA PHE A 58 7.826 -5.665 1.744 1.00 0.45 C ATOM 928 C PHE A 58 8.593 -6.914 2.210 1.00 0.49 C ATOM 929 O PHE A 58 9.096 -6.979 3.333 1.00 0.51 O ATOM 930 CB PHE A 58 6.331 -5.964 1.760 1.00 0.74 C ATOM 931 CG PHE A 58 5.663 -5.783 3.103 1.00 0.67 C ATOM 932 CD1 PHE A 58 5.314 -4.492 3.540 1.00 1.66 C ATOM 933 CD2 PHE A 58 5.361 -6.900 3.898 1.00 1.77 C ATOM 934 CE1 PHE A 58 4.661 -4.319 4.772 1.00 1.96 C ATOM 935 CE2 PHE A 58 4.704 -6.725 5.127 1.00 1.81 C ATOM 936 CZ PHE A 58 4.354 -5.436 5.567 1.00 1.30 C ATOM 0 H PHE A 58 7.404 -4.922 -0.185 1.00 0.45 H new ATOM 0 HA PHE A 58 8.090 -4.860 2.430 1.00 0.45 H new ATOM 0 HB2 PHE A 58 5.838 -5.317 1.034 1.00 0.74 H new ATOM 0 HB3 PHE A 58 6.177 -6.991 1.429 1.00 0.74 H new ATOM 0 HD1 PHE A 58 5.548 -3.633 2.928 1.00 1.66 H new ATOM 0 HD2 PHE A 58 5.633 -7.891 3.566 1.00 1.77 H new ATOM 0 HE1 PHE A 58 4.395 -3.328 5.108 1.00 1.96 H new ATOM 0 HE2 PHE A 58 4.467 -7.584 5.737 1.00 1.81 H new ATOM 0 HZ PHE A 58 3.851 -5.305 6.513 1.00 1.30 H new ATOM 946 N GLU A 59 8.676 -7.909 1.335 1.00 0.61 N ATOM 947 CA GLU A 59 9.392 -9.139 1.599 1.00 0.83 C ATOM 948 C GLU A 59 10.891 -8.892 1.624 1.00 0.90 C ATOM 949 O GLU A 59 11.546 -9.281 2.585 1.00 1.10 O ATOM 950 CB GLU A 59 9.043 -10.171 0.521 1.00 1.15 C ATOM 951 CG GLU A 59 7.925 -11.091 1.015 1.00 1.39 C ATOM 952 CD GLU A 59 8.458 -12.169 1.965 1.00 1.66 C ATOM 953 OE1 GLU A 59 9.119 -11.794 2.957 1.00 2.62 O ATOM 954 OE2 GLU A 59 8.168 -13.358 1.703 1.00 2.24 O ATOM 0 H GLU A 59 8.241 -7.878 0.413 1.00 0.61 H new ATOM 0 HA GLU A 59 9.095 -9.520 2.576 1.00 0.83 H new ATOM 0 HB2 GLU A 59 8.730 -9.663 -0.391 1.00 1.15 H new ATOM 0 HB3 GLU A 59 9.925 -10.760 0.271 1.00 1.15 H new ATOM 0 HG2 GLU A 59 7.165 -10.499 1.525 1.00 1.39 H new ATOM 0 HG3 GLU A 59 7.440 -11.565 0.162 1.00 1.39 H new ATOM 961 N ASP A 60 11.426 -8.228 0.593 1.00 0.88 N ATOM 962 CA ASP A 60 12.851 -7.910 0.486 1.00 1.13 C ATOM 963 C ASP A 60 13.333 -7.317 1.795 1.00 1.11 C ATOM 964 O ASP A 60 14.339 -7.743 2.356 1.00 1.33 O ATOM 965 CB ASP A 60 13.107 -6.883 -0.631 1.00 1.20 C ATOM 966 CG ASP A 60 13.833 -7.481 -1.829 1.00 1.34 C ATOM 967 OD1 ASP A 60 15.045 -7.755 -1.678 1.00 2.19 O ATOM 968 OD2 ASP A 60 13.190 -7.619 -2.890 1.00 2.18 O ATOM 0 H ASP A 60 10.875 -7.894 -0.197 1.00 0.88 H new ATOM 0 HA ASP A 60 13.386 -8.831 0.255 1.00 1.13 H new ATOM 0 HB2 ASP A 60 12.155 -6.466 -0.960 1.00 1.20 H new ATOM 0 HB3 ASP A 60 13.695 -6.057 -0.231 1.00 1.20 H new ATOM 973 N VAL A 61 12.576 -6.327 2.272 1.00 0.95 N ATOM 974 CA VAL A 61 12.870 -5.574 3.449 1.00 1.18 C ATOM 975 C VAL A 61 13.140 -6.566 4.582 1.00 1.08 C ATOM 976 O VAL A 61 14.133 -6.477 5.303 1.00 1.43 O ATOM 977 CB VAL A 61 11.774 -4.570 3.810 1.00 1.26 C ATOM 978 CG1 VAL A 61 12.036 -3.902 5.177 1.00 1.93 C ATOM 979 CG2 VAL A 61 11.669 -3.494 2.714 1.00 2.25 C ATOM 0 H VAL A 61 11.712 -6.032 1.817 1.00 0.95 H new ATOM 0 HA VAL A 61 13.752 -4.960 3.269 1.00 1.18 H new ATOM 0 HB VAL A 61 10.834 -5.116 3.882 1.00 1.26 H new ATOM 0 HG11 VAL A 61 11.235 -3.196 5.396 1.00 1.93 H new ATOM 0 HG12 VAL A 61 12.070 -4.665 5.954 1.00 1.93 H new ATOM 0 HG13 VAL A 61 12.988 -3.372 5.147 1.00 1.93 H new ATOM 0 HG21 VAL A 61 10.887 -2.782 2.977 1.00 2.25 H new ATOM 0 HG22 VAL A 61 12.621 -2.971 2.625 1.00 2.25 H new ATOM 0 HG23 VAL A 61 11.425 -3.966 1.763 1.00 2.25 H new ATOM 989 N GLY A 62 12.201 -7.503 4.733 1.00 0.91 N ATOM 990 CA GLY A 62 12.243 -8.532 5.749 1.00 1.21 C ATOM 991 C GLY A 62 11.339 -8.152 6.920 1.00 1.01 C ATOM 992 O GLY A 62 11.660 -8.479 8.061 1.00 1.89 O ATOM 0 H GLY A 62 11.377 -7.560 4.135 1.00 0.91 H new ATOM 0 HA2 GLY A 62 11.922 -9.484 5.326 1.00 1.21 H new ATOM 0 HA3 GLY A 62 13.267 -8.667 6.099 1.00 1.21 H new ATOM 996 N HIS A 63 10.250 -7.407 6.649 1.00 0.43 N ATOM 997 CA HIS A 63 9.455 -6.695 7.650 1.00 0.47 C ATOM 998 C HIS A 63 9.040 -7.559 8.832 1.00 0.75 C ATOM 999 O HIS A 63 8.664 -8.722 8.683 1.00 1.43 O ATOM 1000 CB HIS A 63 8.166 -6.110 7.044 1.00 0.55 C ATOM 1001 CG HIS A 63 8.291 -4.777 6.350 1.00 0.49 C ATOM 1002 ND1 HIS A 63 8.442 -4.644 5.006 1.00 0.54 N ATOM 1003 CD2 HIS A 63 8.166 -3.518 6.881 1.00 0.44 C ATOM 1004 CE1 HIS A 63 8.435 -3.339 4.708 1.00 0.52 C ATOM 1005 NE2 HIS A 63 8.278 -2.602 5.825 1.00 0.43 N ATOM 0 H HIS A 63 9.895 -7.285 5.700 1.00 0.43 H new ATOM 0 HA HIS A 63 10.118 -5.905 8.002 1.00 0.47 H new ATOM 0 HB2 HIS A 63 7.768 -6.830 6.329 1.00 0.55 H new ATOM 0 HB3 HIS A 63 7.429 -6.011 7.841 1.00 0.55 H new ATOM 0 HD1 HIS A 63 8.543 -5.408 4.338 1.00 0.54 H new ATOM 0 HD2 HIS A 63 8.010 -3.277 7.922 1.00 0.44 H new ATOM 0 HE1 HIS A 63 8.540 -2.934 3.712 1.00 0.52 H new ATOM 1013 N SER A 64 9.016 -6.923 10.005 1.00 0.59 N ATOM 1014 CA SER A 64 8.530 -7.532 11.225 1.00 0.77 C ATOM 1015 C SER A 64 7.003 -7.576 11.249 1.00 0.72 C ATOM 1016 O SER A 64 6.320 -6.971 10.420 1.00 0.61 O ATOM 1017 CB SER A 64 9.036 -6.726 12.424 1.00 0.97 C ATOM 1018 OG SER A 64 10.440 -6.798 12.513 1.00 2.08 O ATOM 0 H SER A 64 9.338 -5.963 10.126 1.00 0.59 H new ATOM 0 HA SER A 64 8.901 -8.556 11.274 1.00 0.77 H new ATOM 0 HB2 SER A 64 8.725 -5.686 12.327 1.00 0.97 H new ATOM 0 HB3 SER A 64 8.588 -7.108 13.341 1.00 0.97 H new ATOM 0 HG SER A 64 10.746 -6.276 13.284 1.00 2.08 H new ATOM 1024 N THR A 65 6.449 -8.256 12.251 1.00 0.88 N ATOM 1025 CA THR A 65 5.017 -8.388 12.407 1.00 0.94 C ATOM 1026 C THR A 65 4.408 -7.066 12.850 1.00 0.82 C ATOM 1027 O THR A 65 3.345 -6.699 12.364 1.00 0.80 O ATOM 1028 CB THR A 65 4.759 -9.502 13.415 1.00 1.21 C ATOM 1029 OG1 THR A 65 5.133 -10.709 12.785 1.00 1.49 O ATOM 1030 CG2 THR A 65 3.301 -9.601 13.857 1.00 1.25 C ATOM 0 H THR A 65 6.989 -8.729 12.975 1.00 0.88 H new ATOM 0 HA THR A 65 4.545 -8.645 11.459 1.00 0.94 H new ATOM 0 HB THR A 65 5.334 -9.294 14.317 1.00 1.21 H new ATOM 0 HG1 THR A 65 4.985 -11.458 13.399 1.00 1.49 H new ATOM 0 HG21 THR A 65 3.193 -10.415 14.574 1.00 1.25 H new ATOM 0 HG22 THR A 65 2.998 -8.664 14.324 1.00 1.25 H new ATOM 0 HG23 THR A 65 2.670 -9.795 12.990 1.00 1.25 H new ATOM 1038 N ASP A 66 5.082 -6.313 13.720 1.00 0.82 N ATOM 1039 CA ASP A 66 4.576 -5.009 14.152 1.00 0.83 C ATOM 1040 C ASP A 66 4.304 -4.105 12.938 1.00 0.66 C ATOM 1041 O ASP A 66 3.410 -3.260 12.936 1.00 0.64 O ATOM 1042 CB ASP A 66 5.634 -4.315 15.025 1.00 0.98 C ATOM 1043 CG ASP A 66 5.430 -4.490 16.527 1.00 1.57 C ATOM 1044 OD1 ASP A 66 4.259 -4.599 16.945 1.00 2.36 O ATOM 1045 OD2 ASP A 66 6.462 -4.503 17.232 1.00 2.40 O ATOM 0 H ASP A 66 5.973 -6.581 14.137 1.00 0.82 H new ATOM 0 HA ASP A 66 3.653 -5.169 14.709 1.00 0.83 H new ATOM 0 HB2 ASP A 66 6.618 -4.701 14.757 1.00 0.98 H new ATOM 0 HB3 ASP A 66 5.636 -3.250 14.793 1.00 0.98 H new ATOM 1050 N ALA A 67 5.102 -4.291 11.884 1.00 0.57 N ATOM 1051 CA ALA A 67 5.095 -3.518 10.654 1.00 0.46 C ATOM 1052 C ALA A 67 3.804 -4.098 9.904 1.00 0.43 C ATOM 1053 O ALA A 67 2.942 -3.345 9.453 1.00 0.49 O ATOM 1054 CB ALA A 67 6.646 -3.617 10.113 1.00 0.65 C ATOM 0 H ALA A 67 5.807 -5.028 11.872 1.00 0.57 H new ATOM 0 HA ALA A 67 4.936 -2.441 10.598 1.00 0.46 H new ATOM 0 HB1 ALA A 67 6.743 -3.060 9.181 1.00 0.65 H new ATOM 0 HB2 ALA A 67 7.319 -3.195 10.859 1.00 0.65 H new ATOM 0 HB3 ALA A 67 6.905 -4.662 9.940 1.00 0.65 H new ATOM 1060 N ARG A 68 3.468 -5.410 9.938 1.00 0.48 N ATOM 1061 CA ARG A 68 2.204 -5.957 9.391 1.00 0.60 C ATOM 1062 C ARG A 68 0.936 -5.457 10.129 1.00 0.62 C ATOM 1063 O ARG A 68 -0.156 -5.508 9.561 1.00 0.74 O ATOM 1064 CB ARG A 68 2.161 -7.501 9.466 1.00 0.83 C ATOM 1065 CG ARG A 68 2.786 -8.107 8.214 1.00 1.16 C ATOM 1066 CD ARG A 68 4.208 -8.603 8.493 1.00 2.00 C ATOM 1067 NE ARG A 68 4.240 -10.055 8.709 1.00 2.50 N ATOM 1068 CZ ARG A 68 3.915 -10.960 7.775 1.00 2.75 C ATOM 1069 NH1 ARG A 68 3.535 -10.566 6.556 1.00 3.66 N ATOM 1070 NH2 ARG A 68 3.949 -12.258 8.063 1.00 3.26 N ATOM 0 H ARG A 68 4.071 -6.123 10.349 1.00 0.48 H new ATOM 0 HA ARG A 68 2.196 -5.603 8.360 1.00 0.60 H new ATOM 0 HB2 ARG A 68 2.696 -7.844 10.351 1.00 0.83 H new ATOM 0 HB3 ARG A 68 1.130 -7.839 9.566 1.00 0.83 H new ATOM 0 HG2 ARG A 68 2.171 -8.935 7.861 1.00 1.16 H new ATOM 0 HG3 ARG A 68 2.807 -7.363 7.417 1.00 1.16 H new ATOM 0 HD2 ARG A 68 4.855 -8.345 7.655 1.00 2.00 H new ATOM 0 HD3 ARG A 68 4.606 -8.095 9.371 1.00 2.00 H new ATOM 0 HE ARG A 68 4.527 -10.396 9.626 1.00 2.50 H new ATOM 0 HH11 ARG A 68 3.491 -9.572 6.332 1.00 3.66 H new ATOM 0 HH12 ARG A 68 3.289 -11.259 5.850 1.00 3.66 H new ATOM 0 HH21 ARG A 68 4.223 -12.566 8.996 1.00 3.26 H new ATOM 0 HH22 ARG A 68 3.701 -12.945 7.351 1.00 3.26 H new ATOM 1084 N GLU A 69 1.059 -4.972 11.365 1.00 0.59 N ATOM 1085 CA GLU A 69 -0.062 -4.474 12.158 1.00 0.68 C ATOM 1086 C GLU A 69 -0.452 -3.074 11.728 1.00 0.62 C ATOM 1087 O GLU A 69 -1.627 -2.829 11.480 1.00 0.66 O ATOM 1088 CB GLU A 69 0.301 -4.421 13.642 1.00 0.86 C ATOM 1089 CG GLU A 69 -0.009 -5.749 14.338 1.00 1.04 C ATOM 1090 CD GLU A 69 -0.958 -5.543 15.519 1.00 1.44 C ATOM 1091 OE1 GLU A 69 -2.055 -4.988 15.275 1.00 2.30 O ATOM 1092 OE2 GLU A 69 -0.593 -5.964 16.637 1.00 1.98 O ATOM 0 H GLU A 69 1.955 -4.914 11.849 1.00 0.59 H new ATOM 0 HA GLU A 69 -0.893 -5.161 11.998 1.00 0.68 H new ATOM 0 HB2 GLU A 69 1.360 -4.189 13.751 1.00 0.86 H new ATOM 0 HB3 GLU A 69 -0.253 -3.616 14.126 1.00 0.86 H new ATOM 0 HG2 GLU A 69 -0.456 -6.441 13.625 1.00 1.04 H new ATOM 0 HG3 GLU A 69 0.917 -6.205 14.687 1.00 1.04 H new ATOM 1099 N LEU A 70 0.501 -2.144 11.619 1.00 0.60 N ATOM 1100 CA LEU A 70 0.201 -0.806 11.160 1.00 0.67 C ATOM 1101 C LEU A 70 -0.486 -0.886 9.811 1.00 0.60 C ATOM 1102 O LEU A 70 -1.389 -0.108 9.541 1.00 0.66 O ATOM 1103 CB LEU A 70 1.508 -0.047 10.986 1.00 0.81 C ATOM 1104 CG LEU A 70 2.130 0.450 12.287 1.00 0.72 C ATOM 1105 CD1 LEU A 70 3.664 0.301 12.272 1.00 2.17 C ATOM 1106 CD2 LEU A 70 1.684 1.884 12.575 1.00 1.11 C ATOM 0 H LEU A 70 1.483 -2.303 11.845 1.00 0.60 H new ATOM 0 HA LEU A 70 -0.443 -0.303 11.881 1.00 0.67 H new ATOM 0 HB2 LEU A 70 2.224 -0.694 10.480 1.00 0.81 H new ATOM 0 HB3 LEU A 70 1.333 0.807 10.332 1.00 0.81 H new ATOM 0 HG LEU A 70 1.771 -0.175 13.105 1.00 0.72 H new ATOM 0 HD11 LEU A 70 4.074 0.665 13.214 1.00 2.17 H new ATOM 0 HD12 LEU A 70 3.926 -0.749 12.143 1.00 2.17 H new ATOM 0 HD13 LEU A 70 4.078 0.882 11.448 1.00 2.17 H new ATOM 0 HD21 LEU A 70 2.136 2.225 13.506 1.00 1.11 H new ATOM 0 HD22 LEU A 70 2.000 2.534 11.759 1.00 1.11 H new ATOM 0 HD23 LEU A 70 0.598 1.916 12.665 1.00 1.11 H new ATOM 1118 N SER A 71 -0.104 -1.848 8.966 1.00 0.55 N ATOM 1119 CA SER A 71 -0.836 -2.032 7.721 1.00 0.65 C ATOM 1120 C SER A 71 -2.335 -2.216 7.906 1.00 0.58 C ATOM 1121 O SER A 71 -3.149 -1.770 7.105 1.00 0.65 O ATOM 1122 CB SER A 71 -0.296 -3.197 6.899 1.00 0.79 C ATOM 1123 OG SER A 71 0.957 -3.639 7.354 1.00 1.55 O ATOM 0 H SER A 71 0.677 -2.486 9.116 1.00 0.55 H new ATOM 0 HA SER A 71 -0.678 -1.098 7.182 1.00 0.65 H new ATOM 0 HB2 SER A 71 -1.005 -4.024 6.936 1.00 0.79 H new ATOM 0 HB3 SER A 71 -0.214 -2.894 5.855 1.00 0.79 H new ATOM 0 HG SER A 71 1.262 -4.387 6.798 1.00 1.55 H new ATOM 1129 N LYS A 72 -2.729 -2.894 8.969 1.00 0.50 N ATOM 1130 CA LYS A 72 -4.129 -3.108 9.294 1.00 0.54 C ATOM 1131 C LYS A 72 -4.885 -1.784 9.464 1.00 0.52 C ATOM 1132 O LYS A 72 -6.105 -1.760 9.355 1.00 0.69 O ATOM 1133 CB LYS A 72 -4.198 -3.960 10.565 1.00 0.62 C ATOM 1134 CG LYS A 72 -5.528 -4.706 10.631 1.00 0.81 C ATOM 1135 CD LYS A 72 -5.660 -5.422 11.975 1.00 1.94 C ATOM 1136 CE LYS A 72 -6.976 -6.206 12.004 1.00 2.37 C ATOM 1137 NZ LYS A 72 -7.778 -5.876 13.201 1.00 3.77 N ATOM 0 H LYS A 72 -2.082 -3.315 9.636 1.00 0.50 H new ATOM 0 HA LYS A 72 -4.618 -3.629 8.471 1.00 0.54 H new ATOM 0 HB2 LYS A 72 -3.373 -4.672 10.579 1.00 0.62 H new ATOM 0 HB3 LYS A 72 -4.086 -3.325 11.443 1.00 0.62 H new ATOM 0 HG2 LYS A 72 -6.354 -4.006 10.500 1.00 0.81 H new ATOM 0 HG3 LYS A 72 -5.590 -5.428 9.817 1.00 0.81 H new ATOM 0 HD2 LYS A 72 -4.818 -6.097 12.124 1.00 1.94 H new ATOM 0 HD3 LYS A 72 -5.637 -4.698 12.790 1.00 1.94 H new ATOM 0 HE2 LYS A 72 -7.553 -5.984 11.106 1.00 2.37 H new ATOM 0 HE3 LYS A 72 -6.764 -7.275 11.990 1.00 2.37 H new ATOM 0 HZ1 LYS A 72 -8.662 -6.424 13.189 1.00 3.77 H new ATOM 0 HZ2 LYS A 72 -7.237 -6.111 14.057 1.00 3.77 H new ATOM 0 HZ3 LYS A 72 -8.001 -4.860 13.200 1.00 3.77 H new ATOM 1151 N THR A 73 -4.168 -0.681 9.687 1.00 0.52 N ATOM 1152 CA THR A 73 -4.705 0.673 9.800 1.00 0.53 C ATOM 1153 C THR A 73 -4.504 1.500 8.526 1.00 0.51 C ATOM 1154 O THR A 73 -4.853 2.674 8.458 1.00 0.63 O ATOM 1155 CB THR A 73 -4.111 1.340 11.046 1.00 0.56 C ATOM 1156 OG1 THR A 73 -5.139 2.108 11.627 1.00 1.22 O ATOM 1157 CG2 THR A 73 -2.891 2.231 10.790 1.00 1.23 C ATOM 0 H THR A 73 -3.154 -0.710 9.798 1.00 0.52 H new ATOM 0 HA THR A 73 -5.787 0.614 9.917 1.00 0.53 H new ATOM 0 HB THR A 73 -3.743 0.547 11.697 1.00 0.56 H new ATOM 0 HG1 THR A 73 -4.800 2.553 12.432 1.00 1.22 H new ATOM 0 HG21 THR A 73 -2.546 2.656 11.733 1.00 1.23 H new ATOM 0 HG22 THR A 73 -2.093 1.636 10.346 1.00 1.23 H new ATOM 0 HG23 THR A 73 -3.165 3.036 10.108 1.00 1.23 H new ATOM 1165 N PHE A 74 -3.917 0.885 7.511 1.00 0.48 N ATOM 1166 CA PHE A 74 -3.604 1.463 6.224 1.00 0.46 C ATOM 1167 C PHE A 74 -4.459 0.815 5.149 1.00 0.43 C ATOM 1168 O PHE A 74 -4.641 1.386 4.084 1.00 0.48 O ATOM 1169 CB PHE A 74 -2.111 1.244 5.947 1.00 0.48 C ATOM 1170 CG PHE A 74 -1.154 1.909 6.896 1.00 0.48 C ATOM 1171 CD1 PHE A 74 -1.592 2.945 7.735 1.00 1.71 C ATOM 1172 CD2 PHE A 74 0.185 1.487 6.951 1.00 1.66 C ATOM 1173 CE1 PHE A 74 -0.733 3.507 8.680 1.00 1.79 C ATOM 1174 CE2 PHE A 74 1.058 2.098 7.853 1.00 1.64 C ATOM 1175 CZ PHE A 74 0.584 3.058 8.747 1.00 0.67 C ATOM 0 H PHE A 74 -3.631 -0.092 7.573 1.00 0.48 H new ATOM 0 HA PHE A 74 -3.817 2.532 6.222 1.00 0.46 H new ATOM 0 HB2 PHE A 74 -1.914 0.172 5.958 1.00 0.48 H new ATOM 0 HB3 PHE A 74 -1.894 1.597 4.939 1.00 0.48 H new ATOM 0 HD1 PHE A 74 -2.604 3.311 7.648 1.00 1.71 H new ATOM 0 HD2 PHE A 74 0.535 0.698 6.302 1.00 1.66 H new ATOM 0 HE1 PHE A 74 -1.084 4.278 9.349 1.00 1.79 H new ATOM 0 HE2 PHE A 74 2.103 1.827 7.859 1.00 1.64 H new ATOM 0 HZ PHE A 74 1.246 3.458 9.500 1.00 0.67 H new ATOM 1185 N ILE A 75 -4.997 -0.376 5.386 1.00 0.42 N ATOM 1186 CA ILE A 75 -5.836 -1.032 4.414 1.00 0.40 C ATOM 1187 C ILE A 75 -7.119 -0.215 4.285 1.00 0.40 C ATOM 1188 O ILE A 75 -7.936 -0.144 5.199 1.00 0.60 O ATOM 1189 CB ILE A 75 -6.009 -2.511 4.806 1.00 0.47 C ATOM 1190 CG1 ILE A 75 -5.524 -3.401 3.661 1.00 0.74 C ATOM 1191 CG2 ILE A 75 -7.445 -2.886 5.178 1.00 0.64 C ATOM 1192 CD1 ILE A 75 -5.310 -4.837 4.145 1.00 0.98 C ATOM 0 H ILE A 75 -4.861 -0.902 6.249 1.00 0.42 H new ATOM 0 HA ILE A 75 -5.398 -1.067 3.417 1.00 0.40 H new ATOM 0 HB ILE A 75 -5.409 -2.668 5.702 1.00 0.47 H new ATOM 0 HG12 ILE A 75 -6.253 -3.390 2.851 1.00 0.74 H new ATOM 0 HG13 ILE A 75 -4.592 -3.006 3.256 1.00 0.74 H new ATOM 0 HG21 ILE A 75 -7.488 -3.943 5.442 1.00 0.64 H new ATOM 0 HG22 ILE A 75 -7.769 -2.286 6.028 1.00 0.64 H new ATOM 0 HG23 ILE A 75 -8.102 -2.697 4.329 1.00 0.64 H new ATOM 0 HD11 ILE A 75 -4.965 -5.453 3.315 1.00 0.98 H new ATOM 0 HD12 ILE A 75 -4.563 -4.846 4.938 1.00 0.98 H new ATOM 0 HD13 ILE A 75 -6.250 -5.236 4.527 1.00 0.98 H new ATOM 1204 N ILE A 76 -7.294 0.435 3.145 1.00 0.40 N ATOM 1205 CA ILE A 76 -8.520 1.159 2.853 1.00 0.39 C ATOM 1206 C ILE A 76 -9.438 0.307 1.980 1.00 0.40 C ATOM 1207 O ILE A 76 -10.460 0.801 1.505 1.00 0.52 O ATOM 1208 CB ILE A 76 -8.191 2.519 2.233 1.00 0.40 C ATOM 1209 CG1 ILE A 76 -7.443 2.359 0.903 1.00 0.44 C ATOM 1210 CG2 ILE A 76 -7.392 3.371 3.222 1.00 0.42 C ATOM 1211 CD1 ILE A 76 -8.343 2.727 -0.263 1.00 0.81 C ATOM 0 H ILE A 76 -6.596 0.475 2.402 1.00 0.40 H new ATOM 0 HA ILE A 76 -9.064 1.358 3.776 1.00 0.39 H new ATOM 0 HB ILE A 76 -9.127 3.033 2.016 1.00 0.40 H new ATOM 0 HG12 ILE A 76 -6.556 2.993 0.899 1.00 0.44 H new ATOM 0 HG13 ILE A 76 -7.100 1.330 0.794 1.00 0.44 H new ATOM 0 HG21 ILE A 76 -7.164 4.336 2.769 1.00 0.42 H new ATOM 0 HG22 ILE A 76 -7.979 3.524 4.127 1.00 0.42 H new ATOM 0 HG23 ILE A 76 -6.463 2.860 3.475 1.00 0.42 H new ATOM 0 HD11 ILE A 76 -7.795 2.607 -1.198 1.00 0.81 H new ATOM 0 HD12 ILE A 76 -9.216 2.075 -0.268 1.00 0.81 H new ATOM 0 HD13 ILE A 76 -8.665 3.763 -0.161 1.00 0.81 H new ATOM 1223 N GLY A 77 -9.085 -0.964 1.767 1.00 0.42 N ATOM 1224 CA GLY A 77 -9.854 -1.888 0.965 1.00 0.50 C ATOM 1225 C GLY A 77 -8.985 -3.057 0.544 1.00 0.45 C ATOM 1226 O GLY A 77 -7.891 -3.262 1.061 1.00 0.46 O ATOM 0 H GLY A 77 -8.239 -1.376 2.160 1.00 0.42 H new ATOM 0 HA2 GLY A 77 -10.712 -2.248 1.533 1.00 0.50 H new ATOM 0 HA3 GLY A 77 -10.245 -1.379 0.084 1.00 0.50 H new ATOM 1230 N GLU A 78 -9.456 -3.832 -0.419 1.00 0.51 N ATOM 1231 CA GLU A 78 -8.772 -4.951 -0.986 1.00 0.53 C ATOM 1232 C GLU A 78 -9.034 -4.954 -2.481 1.00 0.58 C ATOM 1233 O GLU A 78 -10.120 -4.579 -2.917 1.00 0.81 O ATOM 1234 CB GLU A 78 -9.218 -6.230 -0.277 1.00 0.67 C ATOM 1235 CG GLU A 78 -10.707 -6.525 -0.483 1.00 1.76 C ATOM 1236 CD GLU A 78 -11.324 -7.271 0.697 1.00 2.23 C ATOM 1237 OE1 GLU A 78 -10.778 -8.346 1.043 1.00 2.29 O ATOM 1238 OE2 GLU A 78 -12.353 -6.783 1.215 1.00 3.60 O ATOM 0 H GLU A 78 -10.373 -3.678 -0.838 1.00 0.51 H new ATOM 0 HA GLU A 78 -7.693 -4.888 -0.844 1.00 0.53 H new ATOM 0 HB2 GLU A 78 -8.630 -7.070 -0.646 1.00 0.67 H new ATOM 0 HB3 GLU A 78 -9.013 -6.141 0.790 1.00 0.67 H new ATOM 0 HG2 GLU A 78 -11.242 -5.588 -0.636 1.00 1.76 H new ATOM 0 HG3 GLU A 78 -10.835 -7.117 -1.390 1.00 1.76 H new ATOM 1245 N LEU A 79 -8.022 -5.321 -3.271 1.00 0.69 N ATOM 1246 CA LEU A 79 -8.131 -5.437 -4.715 1.00 0.79 C ATOM 1247 C LEU A 79 -9.427 -6.140 -5.074 1.00 0.62 C ATOM 1248 O LEU A 79 -9.847 -7.051 -4.358 1.00 0.74 O ATOM 1249 CB LEU A 79 -6.927 -6.231 -5.250 1.00 1.20 C ATOM 1250 CG LEU A 79 -5.866 -5.326 -5.859 1.00 0.74 C ATOM 1251 CD1 LEU A 79 -5.548 -4.149 -4.958 1.00 1.47 C ATOM 1252 CD2 LEU A 79 -4.594 -6.111 -6.151 1.00 1.51 C ATOM 0 H LEU A 79 -7.094 -5.548 -2.914 1.00 0.69 H new ATOM 0 HA LEU A 79 -8.135 -4.445 -5.167 1.00 0.79 H new ATOM 0 HB2 LEU A 79 -6.486 -6.810 -4.438 1.00 1.20 H new ATOM 0 HB3 LEU A 79 -7.269 -6.944 -6.001 1.00 1.20 H new ATOM 0 HG LEU A 79 -6.271 -4.937 -6.794 1.00 0.74 H new ATOM 0 HD11 LEU A 79 -4.786 -3.527 -5.428 1.00 1.47 H new ATOM 0 HD12 LEU A 79 -6.451 -3.559 -4.798 1.00 1.47 H new ATOM 0 HD13 LEU A 79 -5.178 -4.514 -4.000 1.00 1.47 H new ATOM 0 HD21 LEU A 79 -3.848 -5.446 -6.586 1.00 1.51 H new ATOM 0 HD22 LEU A 79 -4.207 -6.534 -5.224 1.00 1.51 H new ATOM 0 HD23 LEU A 79 -4.816 -6.915 -6.852 1.00 1.51 H new ATOM 1264 N HIS A 80 -10.046 -5.695 -6.173 1.00 0.56 N ATOM 1265 CA HIS A 80 -11.328 -6.219 -6.620 1.00 0.65 C ATOM 1266 C HIS A 80 -11.383 -7.745 -6.517 1.00 1.02 C ATOM 1267 O HIS A 80 -10.377 -8.440 -6.667 1.00 1.25 O ATOM 1268 CB HIS A 80 -11.629 -5.774 -8.055 1.00 0.71 C ATOM 1269 CG HIS A 80 -12.705 -4.724 -8.127 1.00 0.80 C ATOM 1270 ND1 HIS A 80 -12.615 -3.458 -7.609 1.00 2.56 N ATOM 1271 CD2 HIS A 80 -13.949 -4.851 -8.684 1.00 1.91 C ATOM 1272 CE1 HIS A 80 -13.778 -2.831 -7.865 1.00 1.99 C ATOM 1273 NE2 HIS A 80 -14.618 -3.637 -8.527 1.00 1.35 N ATOM 0 H HIS A 80 -9.667 -4.962 -6.773 1.00 0.56 H new ATOM 0 HA HIS A 80 -12.092 -5.811 -5.958 1.00 0.65 H new ATOM 0 HB2 HIS A 80 -10.717 -5.385 -8.509 1.00 0.71 H new ATOM 0 HB3 HIS A 80 -11.933 -6.640 -8.643 1.00 0.71 H new ATOM 0 HD2 HIS A 80 -14.343 -5.736 -9.161 1.00 1.91 H new ATOM 0 HE1 HIS A 80 -14.003 -1.815 -7.576 1.00 1.99 H new ATOM 0 HE2 HIS A 80 -15.558 -3.409 -8.851 1.00 1.35 H new