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= 0.21 K(o=0.26,f=-2.4!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= 0.0462 K(o=0.26,f=-0.72) USER MOD Set 2.1: A 49 GLN : amide:sc= 0.333 K(o=0.79,f=-3!) USER MOD Set 2.2: A 57 ASN : amide:sc= 0.455 K(o=0.79,f=-3) USER MOD Set 3.1: A 21 THR OG1 : rot -15:sc= 0.564 USER MOD Set 3.2: A 33 THR OG1 : rot -120:sc= 0.662 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 30:sc= -0.075 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0476 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0136) USER MOD Single : A 15 HIS : no HD1:sc= -0.947 K(o=-0.95,f=-2.3) USER MOD Single : A 16 ASN : amide:sc= 0.707 K(o=0.71,f=-0.018) USER MOD Single : A 17 HIS : no HD1:sc= -0.351 X(o=-0.35,f=-0.0064) 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 20 SER OG : rot 180:sc= -0.238 USER MOD Single : A 26 HIS : no HD1:sc= 0.0345 K(o=0.035,f=-0.99) USER MOD Single : A 27 HIS : no HE2:sc= -0.204 K(o=-0.2,f=-1.1) USER MOD Single : A 28 LYS NZ :NH3+ 147:sc= 1.29 (180deg=0.865) USER MOD Single : A 30 TYR OH : rot 30:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -160:sc= 0.772 (180deg=0.438) USER MOD Single : A 55 THR OG1 : rot 117:sc= 1.48 USER MOD Single : A 64 SER OG : rot 180:sc= 0.0127 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.00968 USER MOD Single : A 71 SER OG : rot -172:sc= -0.301 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= -0.275 X(o=-0.28,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -13.448 -0.945 1.204 1.00 1.51 N ATOM 66 CA LYS A 5 -14.204 -0.361 0.105 1.00 0.94 C ATOM 67 C LYS A 5 -13.604 -0.833 -1.223 1.00 1.05 C ATOM 68 O LYS A 5 -13.199 -0.008 -2.025 1.00 1.91 O ATOM 69 CB LYS A 5 -14.192 1.170 0.266 1.00 1.73 C ATOM 70 CG LYS A 5 -15.153 1.902 -0.686 1.00 2.25 C ATOM 71 CD LYS A 5 -15.038 3.418 -0.481 1.00 2.58 C ATOM 72 CE LYS A 5 -16.029 3.945 0.561 1.00 2.85 C ATOM 73 NZ LYS A 5 -17.344 4.253 -0.041 1.00 3.88 N ATOM 0 HA LYS A 5 -15.245 -0.684 0.114 1.00 0.94 H new ATOM 0 HB2 LYS A 5 -14.454 1.420 1.294 1.00 1.73 H new ATOM 0 HB3 LYS A 5 -13.179 1.536 0.097 1.00 1.73 H new ATOM 0 HG2 LYS A 5 -14.919 1.647 -1.720 1.00 2.25 H new ATOM 0 HG3 LYS A 5 -16.177 1.578 -0.502 1.00 2.25 H new ATOM 0 HD2 LYS A 5 -14.023 3.663 -0.169 1.00 2.58 H new ATOM 0 HD3 LYS A 5 -15.211 3.924 -1.431 1.00 2.58 H new ATOM 0 HE2 LYS A 5 -16.155 3.204 1.351 1.00 2.85 H new ATOM 0 HE3 LYS A 5 -15.623 4.843 1.028 1.00 2.85 H new ATOM 0 HZ1 LYS A 5 -17.988 4.607 0.695 1.00 3.88 H new ATOM 0 HZ2 LYS A 5 -17.227 4.978 -0.777 1.00 3.88 H new ATOM 0 HZ3 LYS A 5 -17.743 3.391 -0.464 1.00 3.88 H new ATOM 87 N TYR A 6 -13.517 -2.157 -1.418 1.00 0.90 N ATOM 88 CA TYR A 6 -13.217 -2.895 -2.638 1.00 0.83 C ATOM 89 C TYR A 6 -12.977 -1.981 -3.839 1.00 0.71 C ATOM 90 O TYR A 6 -13.921 -1.473 -4.437 1.00 0.82 O ATOM 91 CB TYR A 6 -14.350 -3.891 -2.939 1.00 0.89 C ATOM 92 CG TYR A 6 -13.984 -5.346 -2.737 1.00 0.89 C ATOM 93 CD1 TYR A 6 -12.921 -5.898 -3.472 1.00 2.47 C ATOM 94 CD2 TYR A 6 -14.738 -6.163 -1.872 1.00 1.54 C ATOM 95 CE1 TYR A 6 -12.629 -7.269 -3.364 1.00 3.16 C ATOM 96 CE2 TYR A 6 -14.446 -7.534 -1.756 1.00 1.68 C ATOM 97 CZ TYR A 6 -13.392 -8.095 -2.514 1.00 2.27 C ATOM 98 OH TYR A 6 -13.113 -9.427 -2.455 1.00 3.08 O ATOM 0 H TYR A 6 -13.673 -2.797 -0.639 1.00 0.90 H new ATOM 0 HA TYR A 6 -12.287 -3.437 -2.467 1.00 0.83 H new ATOM 0 HB2 TYR A 6 -15.203 -3.653 -2.303 1.00 0.89 H new ATOM 0 HB3 TYR A 6 -14.673 -3.752 -3.971 1.00 0.89 H new ATOM 0 HD1 TYR A 6 -12.328 -5.269 -4.120 1.00 2.47 H new ATOM 0 HD2 TYR A 6 -15.544 -5.735 -1.295 1.00 1.54 H new ATOM 0 HE1 TYR A 6 -11.816 -7.692 -3.935 1.00 3.16 H new ATOM 0 HE2 TYR A 6 -15.025 -8.157 -1.090 1.00 1.68 H new ATOM 0 HH TYR A 6 -13.724 -9.862 -1.824 1.00 3.08 H new ATOM 108 N TYR A 7 -11.711 -1.749 -4.172 1.00 0.54 N ATOM 109 CA TYR A 7 -11.338 -0.848 -5.231 1.00 0.47 C ATOM 110 C TYR A 7 -10.785 -1.612 -6.431 1.00 0.50 C ATOM 111 O TYR A 7 -10.262 -2.720 -6.309 1.00 0.54 O ATOM 112 CB TYR A 7 -10.327 0.119 -4.631 1.00 0.45 C ATOM 113 CG TYR A 7 -10.973 1.271 -3.886 1.00 0.48 C ATOM 114 CD1 TYR A 7 -11.829 2.154 -4.568 1.00 2.00 C ATOM 115 CD2 TYR A 7 -10.738 1.460 -2.514 1.00 1.78 C ATOM 116 CE1 TYR A 7 -12.360 3.282 -3.920 1.00 2.17 C ATOM 117 CE2 TYR A 7 -11.320 2.549 -1.838 1.00 1.70 C ATOM 118 CZ TYR A 7 -12.098 3.487 -2.549 1.00 0.77 C ATOM 119 OH TYR A 7 -12.554 4.611 -1.926 1.00 0.97 O ATOM 0 H TYR A 7 -10.918 -2.189 -3.705 1.00 0.54 H new ATOM 0 HA TYR A 7 -12.197 -0.298 -5.616 1.00 0.47 H new ATOM 0 HB2 TYR A 7 -9.673 -0.425 -3.949 1.00 0.45 H new ATOM 0 HB3 TYR A 7 -9.697 0.517 -5.427 1.00 0.45 H new ATOM 0 HD1 TYR A 7 -12.081 1.963 -5.601 1.00 2.00 H new ATOM 0 HD2 TYR A 7 -10.108 0.767 -1.976 1.00 1.78 H new ATOM 0 HE1 TYR A 7 -12.965 3.988 -4.469 1.00 2.17 H new ATOM 0 HE2 TYR A 7 -11.171 2.667 -0.775 1.00 1.70 H new ATOM 0 HH TYR A 7 -13.382 4.910 -2.356 1.00 0.97 H new ATOM 129 N THR A 8 -10.923 -1.024 -7.619 1.00 0.52 N ATOM 130 CA THR A 8 -10.436 -1.610 -8.856 1.00 0.57 C ATOM 131 C THR A 8 -9.007 -1.140 -9.076 1.00 0.57 C ATOM 132 O THR A 8 -8.665 -0.027 -8.683 1.00 0.56 O ATOM 133 CB THR A 8 -11.312 -1.136 -10.022 1.00 0.63 C ATOM 134 OG1 THR A 8 -11.467 0.267 -9.954 1.00 0.72 O ATOM 135 CG2 THR A 8 -12.697 -1.780 -9.990 1.00 0.69 C ATOM 0 H THR A 8 -11.380 -0.121 -7.745 1.00 0.52 H new ATOM 0 HA THR A 8 -10.472 -2.698 -8.799 1.00 0.57 H new ATOM 0 HB THR A 8 -10.816 -1.428 -10.947 1.00 0.63 H new ATOM 0 HG1 THR A 8 -12.025 0.571 -10.700 1.00 0.72 H new ATOM 0 HG21 THR A 8 -13.286 -1.418 -10.833 1.00 0.69 H new ATOM 0 HG22 THR A 8 -12.596 -2.863 -10.057 1.00 0.69 H new ATOM 0 HG23 THR A 8 -13.198 -1.519 -9.058 1.00 0.69 H new ATOM 143 N LEU A 9 -8.179 -1.944 -9.755 1.00 0.63 N ATOM 144 CA LEU A 9 -6.788 -1.581 -10.019 1.00 0.63 C ATOM 145 C LEU A 9 -6.683 -0.194 -10.621 1.00 0.57 C ATOM 146 O LEU A 9 -5.720 0.512 -10.347 1.00 0.49 O ATOM 147 CB LEU A 9 -6.082 -2.534 -10.993 1.00 0.70 C ATOM 148 CG LEU A 9 -6.202 -4.019 -10.664 1.00 0.71 C ATOM 149 CD1 LEU A 9 -5.924 -4.243 -9.178 1.00 0.90 C ATOM 150 CD2 LEU A 9 -7.580 -4.544 -11.088 1.00 0.95 C ATOM 0 H LEU A 9 -8.453 -2.852 -10.131 1.00 0.63 H new ATOM 0 HA LEU A 9 -6.304 -1.633 -9.044 1.00 0.63 H new ATOM 0 HB2 LEU A 9 -6.485 -2.368 -11.992 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -5.025 -2.272 -11.028 1.00 0.70 H new ATOM 0 HG LEU A 9 -5.458 -4.585 -11.225 1.00 0.71 H new ATOM 0 HD11 LEU A 9 -6.011 -5.305 -8.948 1.00 0.90 H new ATOM 0 HD12 LEU A 9 -4.916 -3.901 -8.941 1.00 0.90 H new ATOM 0 HD13 LEU A 9 -6.646 -3.683 -8.584 1.00 0.90 H new ATOM 0 HD21 LEU A 9 -7.655 -5.605 -10.849 1.00 0.95 H new ATOM 0 HD22 LEU A 9 -8.358 -3.996 -10.556 1.00 0.95 H new ATOM 0 HD23 LEU A 9 -7.708 -4.405 -12.161 1.00 0.95 H new ATOM 162 N GLU A 10 -7.629 0.190 -11.480 1.00 0.65 N ATOM 163 CA GLU A 10 -7.562 1.505 -12.081 1.00 0.63 C ATOM 164 C GLU A 10 -7.629 2.580 -11.004 1.00 0.56 C ATOM 165 O GLU A 10 -6.832 3.508 -11.042 1.00 0.60 O ATOM 166 CB GLU A 10 -8.630 1.696 -13.163 1.00 0.70 C ATOM 167 CG GLU A 10 -7.988 2.541 -14.268 1.00 1.45 C ATOM 168 CD GLU A 10 -8.989 3.031 -15.310 1.00 2.03 C ATOM 169 OE1 GLU A 10 -9.722 2.173 -15.848 1.00 2.14 O ATOM 170 OE2 GLU A 10 -8.967 4.256 -15.566 1.00 3.52 O ATOM 0 H GLU A 10 -8.426 -0.379 -11.764 1.00 0.65 H new ATOM 0 HA GLU A 10 -6.602 1.600 -12.588 1.00 0.63 H new ATOM 0 HB2 GLU A 10 -8.962 0.734 -13.554 1.00 0.70 H new ATOM 0 HB3 GLU A 10 -9.509 2.195 -12.756 1.00 0.70 H new ATOM 0 HG2 GLU A 10 -7.493 3.401 -13.817 1.00 1.45 H new ATOM 0 HG3 GLU A 10 -7.216 1.953 -14.764 1.00 1.45 H new ATOM 177 N GLU A 11 -8.514 2.434 -10.015 1.00 0.54 N ATOM 178 CA GLU A 11 -8.619 3.393 -8.928 1.00 0.51 C ATOM 179 C GLU A 11 -7.306 3.458 -8.154 1.00 0.44 C ATOM 180 O GLU A 11 -6.758 4.539 -7.969 1.00 0.41 O ATOM 181 CB GLU A 11 -9.783 3.026 -8.001 1.00 0.60 C ATOM 182 CG GLU A 11 -9.963 4.047 -6.871 1.00 1.38 C ATOM 183 CD GLU A 11 -10.645 5.340 -7.327 1.00 1.33 C ATOM 184 OE1 GLU A 11 -10.159 5.936 -8.316 1.00 1.61 O ATOM 185 OE2 GLU A 11 -11.680 5.684 -6.711 1.00 2.53 O ATOM 0 H GLU A 11 -9.169 1.654 -9.950 1.00 0.54 H new ATOM 0 HA GLU A 11 -8.819 4.379 -9.347 1.00 0.51 H new ATOM 0 HB2 GLU A 11 -10.703 2.963 -8.582 1.00 0.60 H new ATOM 0 HB3 GLU A 11 -9.608 2.039 -7.573 1.00 0.60 H new ATOM 0 HG2 GLU A 11 -10.552 3.595 -6.073 1.00 1.38 H new ATOM 0 HG3 GLU A 11 -8.987 4.288 -6.449 1.00 1.38 H new ATOM 192 N ILE A 12 -6.750 2.324 -7.716 1.00 0.49 N ATOM 193 CA ILE A 12 -5.532 2.381 -6.906 1.00 0.53 C ATOM 194 C ILE A 12 -4.420 3.066 -7.716 1.00 0.49 C ATOM 195 O ILE A 12 -3.684 3.907 -7.198 1.00 0.52 O ATOM 196 CB ILE A 12 -5.122 0.976 -6.418 1.00 0.68 C ATOM 197 CG1 ILE A 12 -6.273 0.322 -5.640 1.00 0.59 C ATOM 198 CG2 ILE A 12 -3.926 1.049 -5.449 1.00 1.00 C ATOM 199 CD1 ILE A 12 -6.669 -1.045 -6.201 1.00 0.72 C ATOM 0 H ILE A 12 -7.109 1.387 -7.901 1.00 0.49 H new ATOM 0 HA ILE A 12 -5.717 2.972 -6.009 1.00 0.53 H new ATOM 0 HB ILE A 12 -4.863 0.399 -7.306 1.00 0.68 H new ATOM 0 HG12 ILE A 12 -5.982 0.210 -4.596 1.00 0.59 H new ATOM 0 HG13 ILE A 12 -7.140 0.982 -5.660 1.00 0.59 H new ATOM 0 HG21 ILE A 12 -3.660 0.044 -5.122 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.074 1.503 -5.956 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -4.196 1.652 -4.582 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -7.487 -1.458 -5.610 1.00 0.72 H new ATOM 0 HD12 ILE A 12 -6.989 -0.934 -7.237 1.00 0.72 H new ATOM 0 HD13 ILE A 12 -5.813 -1.719 -6.156 1.00 0.72 H new ATOM 211 N LYS A 13 -4.335 2.757 -9.012 1.00 0.50 N ATOM 212 CA LYS A 13 -3.389 3.370 -9.937 1.00 0.53 C ATOM 213 C LYS A 13 -3.743 4.828 -10.239 1.00 0.54 C ATOM 214 O LYS A 13 -2.884 5.568 -10.710 1.00 0.93 O ATOM 215 CB LYS A 13 -3.344 2.544 -11.230 1.00 0.65 C ATOM 216 CG LYS A 13 -2.728 1.169 -10.940 1.00 1.08 C ATOM 217 CD LYS A 13 -2.645 0.226 -12.143 1.00 1.02 C ATOM 218 CE LYS A 13 -4.003 -0.027 -12.804 1.00 2.06 C ATOM 219 NZ LYS A 13 -3.983 0.282 -14.249 1.00 2.59 N ATOM 0 H LYS A 13 -4.935 2.060 -9.453 1.00 0.50 H new ATOM 0 HA LYS A 13 -2.405 3.377 -9.468 1.00 0.53 H new ATOM 0 HB2 LYS A 13 -4.350 2.426 -11.633 1.00 0.65 H new ATOM 0 HB3 LYS A 13 -2.757 3.065 -11.986 1.00 0.65 H new ATOM 0 HG2 LYS A 13 -1.723 1.315 -10.543 1.00 1.08 H new ATOM 0 HG3 LYS A 13 -3.313 0.684 -10.158 1.00 1.08 H new ATOM 0 HD2 LYS A 13 -1.962 0.647 -12.880 1.00 1.02 H new ATOM 0 HD3 LYS A 13 -2.221 -0.726 -11.822 1.00 1.02 H new ATOM 0 HE2 LYS A 13 -4.287 -1.069 -12.660 1.00 2.06 H new ATOM 0 HE3 LYS A 13 -4.763 0.581 -12.314 1.00 2.06 H new ATOM 0 HZ1 LYS A 13 -4.922 0.097 -14.657 1.00 2.59 H new ATOM 0 HZ2 LYS A 13 -3.737 1.283 -14.387 1.00 2.59 H new ATOM 0 HZ3 LYS A 13 -3.276 -0.316 -14.722 1.00 2.59 H new ATOM 233 N LYS A 14 -4.978 5.263 -9.980 1.00 0.50 N ATOM 234 CA LYS A 14 -5.355 6.669 -10.088 1.00 0.57 C ATOM 235 C LYS A 14 -4.851 7.459 -8.895 1.00 0.60 C ATOM 236 O LYS A 14 -4.733 8.677 -9.012 1.00 1.02 O ATOM 237 CB LYS A 14 -6.884 6.857 -10.167 1.00 0.62 C ATOM 238 CG LYS A 14 -7.323 7.297 -11.562 1.00 1.21 C ATOM 239 CD LYS A 14 -7.340 6.083 -12.487 1.00 2.72 C ATOM 240 CE LYS A 14 -7.429 6.496 -13.955 1.00 3.83 C ATOM 241 NZ LYS A 14 -6.122 6.974 -14.450 1.00 5.25 N ATOM 0 H LYS A 14 -5.741 4.651 -9.691 1.00 0.50 H new ATOM 0 HA LYS A 14 -4.899 7.034 -11.008 1.00 0.57 H new ATOM 0 HB2 LYS A 14 -7.380 5.922 -9.906 1.00 0.62 H new ATOM 0 HB3 LYS A 14 -7.199 7.600 -9.434 1.00 0.62 H new ATOM 0 HG2 LYS A 14 -8.313 7.751 -11.519 1.00 1.21 H new ATOM 0 HG3 LYS A 14 -6.642 8.055 -11.949 1.00 1.21 H new ATOM 0 HD2 LYS A 14 -6.438 5.492 -12.329 1.00 2.72 H new ATOM 0 HD3 LYS A 14 -8.187 5.445 -12.236 1.00 2.72 H new ATOM 0 HE2 LYS A 14 -7.762 5.649 -14.555 1.00 3.83 H new ATOM 0 HE3 LYS A 14 -8.175 7.282 -14.071 1.00 3.83 H new ATOM 0 HZ1 LYS A 14 -6.187 7.168 -15.470 1.00 5.25 H new ATOM 0 HZ2 LYS A 14 -5.858 7.845 -13.948 1.00 5.25 H new ATOM 0 HZ3 LYS A 14 -5.399 6.245 -14.282 1.00 5.25 H new ATOM 255 N HIS A 15 -4.582 6.819 -7.755 1.00 0.56 N ATOM 256 CA HIS A 15 -4.036 7.567 -6.648 1.00 0.65 C ATOM 257 C HIS A 15 -2.520 7.536 -6.807 1.00 0.93 C ATOM 258 O HIS A 15 -2.035 7.928 -7.857 1.00 2.47 O ATOM 259 CB HIS A 15 -4.584 7.073 -5.315 1.00 0.83 C ATOM 260 CG HIS A 15 -6.084 7.173 -5.189 1.00 0.86 C ATOM 261 ND1 HIS A 15 -6.795 8.266 -4.740 1.00 1.19 N ATOM 262 CD2 HIS A 15 -6.986 6.180 -5.456 1.00 0.85 C ATOM 263 CE1 HIS A 15 -8.096 7.929 -4.739 1.00 1.26 C ATOM 264 NE2 HIS A 15 -8.260 6.674 -5.172 1.00 1.03 N ATOM 0 H HIS A 15 -4.730 5.824 -7.587 1.00 0.56 H new ATOM 0 HA HIS A 15 -4.346 8.612 -6.652 1.00 0.65 H new ATOM 0 HB2 HIS A 15 -4.287 6.034 -5.175 1.00 0.83 H new ATOM 0 HB3 HIS A 15 -4.124 7.647 -4.510 1.00 0.83 H new ATOM 0 HD2 HIS A 15 -6.754 5.191 -5.821 1.00 0.85 H new ATOM 0 HE1 HIS A 15 -8.899 8.582 -4.431 1.00 1.26 H new ATOM 0 HE2 HIS A 15 -9.144 6.175 -5.275 1.00 1.03 H new ATOM 272 N ASN A 16 -1.743 7.126 -5.802 1.00 1.11 N ATOM 273 CA ASN A 16 -0.271 7.167 -5.838 1.00 1.13 C ATOM 274 C ASN A 16 0.305 8.575 -5.654 1.00 1.38 C ATOM 275 O ASN A 16 1.500 8.740 -5.416 1.00 2.39 O ATOM 276 CB ASN A 16 0.315 6.461 -7.093 1.00 1.01 C ATOM 277 CG ASN A 16 1.161 7.371 -7.996 1.00 1.69 C ATOM 278 OD1 ASN A 16 2.380 7.404 -7.894 1.00 2.93 O ATOM 279 ND2 ASN A 16 0.546 8.133 -8.887 1.00 2.36 N ATOM 0 H ASN A 16 -2.117 6.752 -4.930 1.00 1.11 H new ATOM 0 HA ASN A 16 0.052 6.594 -4.969 1.00 1.13 H new ATOM 0 HB2 ASN A 16 0.928 5.620 -6.769 1.00 1.01 H new ATOM 0 HB3 ASN A 16 -0.506 6.049 -7.680 1.00 1.01 H new ATOM 0 HD21 ASN A 16 1.088 8.750 -9.491 1.00 2.36 H new ATOM 0 HD22 ASN A 16 -0.470 8.103 -8.969 1.00 2.36 H new ATOM 286 N HIS A 17 -0.534 9.603 -5.700 1.00 0.87 N ATOM 287 CA HIS A 17 -0.070 10.969 -5.624 1.00 1.03 C ATOM 288 C HIS A 17 0.007 11.345 -4.151 1.00 1.37 C ATOM 289 O HIS A 17 -0.444 10.582 -3.294 1.00 2.57 O ATOM 290 CB HIS A 17 -1.025 11.869 -6.412 1.00 0.99 C ATOM 291 CG HIS A 17 -0.997 11.578 -7.893 1.00 1.54 C ATOM 292 ND1 HIS A 17 -0.073 12.066 -8.794 1.00 2.87 N ATOM 293 CD2 HIS A 17 -1.851 10.756 -8.580 1.00 1.78 C ATOM 294 CE1 HIS A 17 -0.368 11.541 -9.997 1.00 3.89 C ATOM 295 NE2 HIS A 17 -1.436 10.736 -9.915 1.00 3.24 N ATOM 0 H HIS A 17 -1.545 9.507 -5.790 1.00 0.87 H new ATOM 0 HA HIS A 17 0.919 11.091 -6.066 1.00 1.03 H new ATOM 0 HB2 HIS A 17 -2.040 11.735 -6.037 1.00 0.99 H new ATOM 0 HB3 HIS A 17 -0.759 12.913 -6.244 1.00 0.99 H new ATOM 0 HD2 HIS A 17 -2.692 10.221 -8.165 1.00 1.78 H new ATOM 0 HE1 HIS A 17 0.181 11.741 -10.905 1.00 3.89 H new ATOM 0 HE2 HIS A 17 -1.863 10.211 -10.678 1.00 3.24 H new ATOM 303 N SER A 18 0.566 12.520 -3.854 1.00 1.01 N ATOM 304 CA SER A 18 0.638 13.049 -2.500 1.00 1.23 C ATOM 305 C SER A 18 -0.759 13.521 -2.081 1.00 1.38 C ATOM 306 O SER A 18 -1.076 14.711 -2.098 1.00 2.56 O ATOM 307 CB SER A 18 1.687 14.166 -2.444 1.00 1.36 C ATOM 308 OG SER A 18 2.053 14.441 -1.109 1.00 2.49 O ATOM 0 H SER A 18 0.983 13.132 -4.555 1.00 1.01 H new ATOM 0 HA SER A 18 0.953 12.282 -1.793 1.00 1.23 H new ATOM 0 HB2 SER A 18 2.568 13.873 -3.015 1.00 1.36 H new ATOM 0 HB3 SER A 18 1.290 15.068 -2.911 1.00 1.36 H new ATOM 0 HG SER A 18 2.724 15.155 -1.094 1.00 2.49 H new ATOM 314 N LYS A 19 -1.634 12.558 -1.782 1.00 1.18 N ATOM 315 CA LYS A 19 -2.982 12.796 -1.283 1.00 1.33 C ATOM 316 C LYS A 19 -3.607 11.490 -0.794 1.00 1.28 C ATOM 317 O LYS A 19 -4.358 11.491 0.178 1.00 1.72 O ATOM 318 CB LYS A 19 -3.866 13.388 -2.393 1.00 1.87 C ATOM 319 CG LYS A 19 -4.892 14.370 -1.813 1.00 2.61 C ATOM 320 CD LYS A 19 -4.308 15.771 -1.582 1.00 2.66 C ATOM 321 CE LYS A 19 -3.904 16.398 -2.922 1.00 3.82 C ATOM 322 NZ LYS A 19 -4.008 17.873 -2.903 1.00 4.65 N ATOM 0 H LYS A 19 -1.415 11.567 -1.884 1.00 1.18 H new ATOM 0 HA LYS A 19 -2.917 13.501 -0.454 1.00 1.33 H new ATOM 0 HB2 LYS A 19 -3.242 13.899 -3.126 1.00 1.87 H new ATOM 0 HB3 LYS A 19 -4.383 12.585 -2.919 1.00 1.87 H new ATOM 0 HG2 LYS A 19 -5.742 14.443 -2.491 1.00 2.61 H new ATOM 0 HG3 LYS A 19 -5.270 13.978 -0.869 1.00 2.61 H new ATOM 0 HD2 LYS A 19 -5.043 16.402 -1.082 1.00 2.66 H new ATOM 0 HD3 LYS A 19 -3.441 15.709 -0.924 1.00 2.66 H new ATOM 0 HE2 LYS A 19 -2.880 16.111 -3.161 1.00 3.82 H new ATOM 0 HE3 LYS A 19 -4.540 16.001 -3.713 1.00 3.82 H new ATOM 0 HZ1 LYS A 19 -3.725 18.253 -3.829 1.00 4.65 H new ATOM 0 HZ2 LYS A 19 -4.990 18.149 -2.701 1.00 4.65 H new ATOM 0 HZ3 LYS A 19 -3.382 18.256 -2.166 1.00 4.65 H new ATOM 336 N SER A 20 -3.343 10.384 -1.494 1.00 1.13 N ATOM 337 CA SER A 20 -3.872 9.071 -1.162 1.00 1.19 C ATOM 338 C SER A 20 -2.918 8.031 -1.734 1.00 1.22 C ATOM 339 O SER A 20 -3.272 7.244 -2.600 1.00 1.96 O ATOM 340 CB SER A 20 -5.275 8.922 -1.758 1.00 1.56 C ATOM 341 OG SER A 20 -6.080 10.049 -1.475 1.00 1.78 O ATOM 0 H SER A 20 -2.745 10.382 -2.320 1.00 1.13 H new ATOM 0 HA SER A 20 -3.953 8.938 -0.083 1.00 1.19 H new ATOM 0 HB2 SER A 20 -5.201 8.788 -2.837 1.00 1.56 H new ATOM 0 HB3 SER A 20 -5.748 8.026 -1.358 1.00 1.56 H new ATOM 0 HG SER A 20 -6.968 9.924 -1.870 1.00 1.78 H new ATOM 347 N THR A 21 -1.656 8.080 -1.335 1.00 0.61 N ATOM 348 CA THR A 21 -0.637 7.139 -1.739 1.00 0.52 C ATOM 349 C THR A 21 -1.040 5.723 -1.339 1.00 0.37 C ATOM 350 O THR A 21 -0.675 5.247 -0.268 1.00 0.33 O ATOM 351 CB THR A 21 0.665 7.575 -1.077 1.00 0.52 C ATOM 352 OG1 THR A 21 0.932 8.921 -1.421 1.00 0.87 O ATOM 353 CG2 THR A 21 1.820 6.682 -1.503 1.00 0.64 C ATOM 0 H THR A 21 -1.308 8.800 -0.702 1.00 0.61 H new ATOM 0 HA THR A 21 -0.509 7.129 -2.821 1.00 0.52 H new ATOM 0 HB THR A 21 0.559 7.487 0.004 1.00 0.52 H new ATOM 0 HG1 THR A 21 0.374 9.180 -2.184 1.00 0.87 H new ATOM 0 HG21 THR A 21 2.736 7.015 -1.016 1.00 0.64 H new ATOM 0 HG22 THR A 21 1.610 5.652 -1.214 1.00 0.64 H new ATOM 0 HG23 THR A 21 1.943 6.737 -2.585 1.00 0.64 H new ATOM 361 N TRP A 22 -1.813 5.046 -2.185 1.00 0.50 N ATOM 362 CA TRP A 22 -2.207 3.685 -1.936 1.00 0.49 C ATOM 363 C TRP A 22 -1.178 2.799 -2.591 1.00 0.43 C ATOM 364 O TRP A 22 -0.372 3.270 -3.392 1.00 0.56 O ATOM 365 CB TRP A 22 -3.591 3.405 -2.523 1.00 0.68 C ATOM 366 CG TRP A 22 -4.720 4.203 -1.959 1.00 0.55 C ATOM 367 CD1 TRP A 22 -4.635 5.103 -0.958 1.00 0.50 C ATOM 368 CD2 TRP A 22 -6.118 4.199 -2.365 1.00 0.53 C ATOM 369 NE1 TRP A 22 -5.879 5.632 -0.694 1.00 0.49 N ATOM 370 CE2 TRP A 22 -6.823 5.155 -1.576 1.00 0.53 C ATOM 371 CE3 TRP A 22 -6.857 3.482 -3.327 1.00 0.60 C ATOM 372 CZ2 TRP A 22 -8.182 5.431 -1.772 1.00 0.66 C ATOM 373 CZ3 TRP A 22 -8.222 3.741 -3.528 1.00 0.68 C ATOM 374 CH2 TRP A 22 -8.875 4.728 -2.771 1.00 0.73 C ATOM 0 H TRP A 22 -2.176 5.434 -3.055 1.00 0.50 H new ATOM 0 HA TRP A 22 -2.263 3.495 -0.864 1.00 0.49 H new ATOM 0 HB2 TRP A 22 -3.550 3.582 -3.598 1.00 0.68 H new ATOM 0 HB3 TRP A 22 -3.815 2.348 -2.383 1.00 0.68 H new ATOM 0 HD1 TRP A 22 -3.726 5.370 -0.440 1.00 0.50 H new ATOM 0 HE1 TRP A 22 -6.076 6.292 0.058 1.00 0.49 H new ATOM 0 HE3 TRP A 22 -6.366 2.723 -3.918 1.00 0.60 H new ATOM 0 HZ2 TRP A 22 -8.687 6.170 -1.167 1.00 0.66 H new ATOM 0 HZ3 TRP A 22 -8.773 3.179 -4.268 1.00 0.68 H new ATOM 0 HH2 TRP A 22 -9.916 4.947 -2.958 1.00 0.73 H new ATOM 385 N LEU A 23 -1.235 1.511 -2.300 1.00 0.40 N ATOM 386 CA LEU A 23 -0.399 0.531 -2.949 1.00 0.37 C ATOM 387 C LEU A 23 -1.019 -0.836 -2.720 1.00 0.38 C ATOM 388 O LEU A 23 -1.937 -0.978 -1.908 1.00 0.48 O ATOM 389 CB LEU A 23 1.034 0.658 -2.421 1.00 0.33 C ATOM 390 CG LEU A 23 1.216 0.631 -0.900 1.00 0.36 C ATOM 391 CD1 LEU A 23 1.101 -0.792 -0.389 1.00 0.53 C ATOM 392 CD2 LEU A 23 2.646 1.117 -0.628 1.00 0.47 C ATOM 0 H LEU A 23 -1.868 1.119 -1.602 1.00 0.40 H new ATOM 0 HA LEU A 23 -0.339 0.688 -4.026 1.00 0.37 H new ATOM 0 HB2 LEU A 23 1.626 -0.151 -2.848 1.00 0.33 H new ATOM 0 HB3 LEU A 23 1.453 1.592 -2.796 1.00 0.33 H new ATOM 0 HG LEU A 23 0.463 1.248 -0.411 1.00 0.36 H new ATOM 0 HD11 LEU A 23 1.232 -0.802 0.693 1.00 0.53 H new ATOM 0 HD12 LEU A 23 0.118 -1.190 -0.639 1.00 0.53 H new ATOM 0 HD13 LEU A 23 1.871 -1.409 -0.853 1.00 0.53 H new ATOM 0 HD21 LEU A 23 2.832 1.118 0.446 1.00 0.47 H new ATOM 0 HD22 LEU A 23 3.356 0.451 -1.118 1.00 0.47 H new ATOM 0 HD23 LEU A 23 2.767 2.128 -1.018 1.00 0.47 H new ATOM 404 N ILE A 24 -0.520 -1.841 -3.431 1.00 0.39 N ATOM 405 CA ILE A 24 -1.046 -3.180 -3.353 1.00 0.42 C ATOM 406 C ILE A 24 0.026 -3.947 -2.584 1.00 0.44 C ATOM 407 O ILE A 24 1.036 -4.340 -3.167 1.00 0.46 O ATOM 408 CB ILE A 24 -1.191 -3.751 -4.785 1.00 0.47 C ATOM 409 CG1 ILE A 24 -2.139 -2.907 -5.654 1.00 0.50 C ATOM 410 CG2 ILE A 24 -1.639 -5.223 -4.732 1.00 0.59 C ATOM 411 CD1 ILE A 24 -1.934 -3.131 -7.159 1.00 1.94 C ATOM 0 H ILE A 24 0.263 -1.740 -4.077 1.00 0.39 H new ATOM 0 HA ILE A 24 -2.024 -3.238 -2.876 1.00 0.42 H new ATOM 0 HB ILE A 24 -0.211 -3.704 -5.260 1.00 0.47 H new ATOM 0 HG12 ILE A 24 -3.170 -3.146 -5.394 1.00 0.50 H new ATOM 0 HG13 ILE A 24 -1.989 -1.852 -5.426 1.00 0.50 H new ATOM 0 HG21 ILE A 24 -1.737 -5.610 -5.746 1.00 0.59 H new ATOM 0 HG22 ILE A 24 -0.898 -5.810 -4.189 1.00 0.59 H new ATOM 0 HG23 ILE A 24 -2.600 -5.293 -4.223 1.00 0.59 H new ATOM 0 HD11 ILE A 24 -2.632 -2.508 -7.718 1.00 1.94 H new ATOM 0 HD12 ILE A 24 -0.912 -2.865 -7.431 1.00 1.94 H new ATOM 0 HD13 ILE A 24 -2.112 -4.179 -7.398 1.00 1.94 H new ATOM 423 N LEU A 25 -0.134 -4.132 -1.275 1.00 0.53 N ATOM 424 CA LEU A 25 0.625 -5.162 -0.586 1.00 0.54 C ATOM 425 C LEU A 25 -0.302 -6.340 -0.410 1.00 0.72 C ATOM 426 O LEU A 25 -1.406 -6.161 0.085 1.00 1.41 O ATOM 427 CB LEU A 25 1.147 -4.670 0.768 1.00 0.58 C ATOM 428 CG LEU A 25 2.411 -3.841 0.594 1.00 0.53 C ATOM 429 CD1 LEU A 25 2.744 -3.086 1.866 1.00 0.70 C ATOM 430 CD2 LEU A 25 3.580 -4.724 0.224 1.00 0.69 C ATOM 0 H LEU A 25 -0.768 -3.593 -0.685 1.00 0.53 H new ATOM 0 HA LEU A 25 1.505 -5.438 -1.168 1.00 0.54 H new ATOM 0 HB2 LEU A 25 0.381 -4.073 1.262 1.00 0.58 H new ATOM 0 HB3 LEU A 25 1.353 -5.523 1.415 1.00 0.58 H new ATOM 0 HG LEU A 25 2.227 -3.126 -0.208 1.00 0.53 H new ATOM 0 HD11 LEU A 25 3.652 -2.501 1.715 1.00 0.70 H new ATOM 0 HD12 LEU A 25 1.920 -2.419 2.119 1.00 0.70 H new ATOM 0 HD13 LEU A 25 2.900 -3.795 2.679 1.00 0.70 H new ATOM 0 HD21 LEU A 25 4.474 -4.112 0.104 1.00 0.69 H new ATOM 0 HD22 LEU A 25 3.745 -5.458 1.013 1.00 0.69 H new ATOM 0 HD23 LEU A 25 3.365 -5.239 -0.712 1.00 0.69 H new ATOM 442 N HIS A 26 0.156 -7.531 -0.789 1.00 0.55 N ATOM 443 CA HIS A 26 -0.544 -8.786 -0.590 1.00 0.61 C ATOM 444 C HIS A 26 -2.024 -8.689 -0.981 1.00 0.65 C ATOM 445 O HIS A 26 -2.892 -8.780 -0.116 1.00 1.21 O ATOM 446 CB HIS A 26 -0.371 -9.247 0.867 1.00 0.68 C ATOM 447 CG HIS A 26 1.034 -9.143 1.411 1.00 1.13 C ATOM 448 ND1 HIS A 26 2.096 -9.974 1.128 1.00 1.90 N ATOM 449 CD2 HIS A 26 1.465 -8.217 2.323 1.00 1.41 C ATOM 450 CE1 HIS A 26 3.147 -9.548 1.854 1.00 2.42 C ATOM 451 NE2 HIS A 26 2.802 -8.497 2.619 1.00 2.12 N ATOM 0 H HIS A 26 1.054 -7.647 -1.258 1.00 0.55 H new ATOM 0 HA HIS A 26 -0.104 -9.533 -1.250 1.00 0.61 H new ATOM 0 HB2 HIS A 26 -1.033 -8.656 1.500 1.00 0.68 H new ATOM 0 HB3 HIS A 26 -0.698 -10.284 0.945 1.00 0.68 H new ATOM 0 HD2 HIS A 26 0.876 -7.413 2.740 1.00 1.41 H new ATOM 0 HE1 HIS A 26 4.132 -9.990 1.826 1.00 2.42 H new ATOM 0 HE2 HIS A 26 3.398 -8.003 3.283 1.00 2.12 H new ATOM 459 N HIS A 27 -2.300 -8.576 -2.289 1.00 0.60 N ATOM 460 CA HIS A 27 -3.635 -8.443 -2.878 1.00 0.67 C ATOM 461 C HIS A 27 -4.654 -7.731 -1.977 1.00 0.56 C ATOM 462 O HIS A 27 -5.788 -8.178 -1.802 1.00 0.64 O ATOM 463 CB HIS A 27 -4.126 -9.845 -3.272 1.00 0.85 C ATOM 464 CG HIS A 27 -4.080 -10.848 -2.148 1.00 1.37 C ATOM 465 ND1 HIS A 27 -4.904 -10.843 -1.050 1.00 2.65 N ATOM 466 CD2 HIS A 27 -3.170 -11.857 -1.990 1.00 2.29 C ATOM 467 CE1 HIS A 27 -4.493 -11.836 -0.241 1.00 3.22 C ATOM 468 NE2 HIS A 27 -3.443 -12.483 -0.771 1.00 2.88 N ATOM 0 H HIS A 27 -1.563 -8.575 -2.994 1.00 0.60 H new ATOM 0 HA HIS A 27 -3.549 -7.799 -3.753 1.00 0.67 H new ATOM 0 HB2 HIS A 27 -5.150 -9.771 -3.638 1.00 0.85 H new ATOM 0 HB3 HIS A 27 -3.518 -10.213 -4.099 1.00 0.85 H new ATOM 0 HD1 HIS A 27 -5.682 -10.206 -0.880 1.00 2.65 H new ATOM 0 HD2 HIS A 27 -2.384 -12.122 -2.682 1.00 2.29 H new ATOM 0 HE1 HIS A 27 -4.947 -12.080 0.708 1.00 3.22 H new ATOM 476 N LYS A 28 -4.245 -6.585 -1.436 1.00 0.51 N ATOM 477 CA LYS A 28 -5.032 -5.704 -0.588 1.00 0.44 C ATOM 478 C LYS A 28 -4.683 -4.282 -0.977 1.00 0.37 C ATOM 479 O LYS A 28 -3.729 -4.086 -1.724 1.00 0.48 O ATOM 480 CB LYS A 28 -4.661 -5.969 0.871 1.00 0.54 C ATOM 481 CG LYS A 28 -5.465 -7.125 1.463 1.00 0.83 C ATOM 482 CD LYS A 28 -4.657 -7.826 2.551 1.00 1.37 C ATOM 483 CE LYS A 28 -5.576 -8.269 3.691 1.00 1.57 C ATOM 484 NZ LYS A 28 -6.390 -9.442 3.320 1.00 1.88 N ATOM 0 H LYS A 28 -3.301 -6.230 -1.589 1.00 0.51 H new ATOM 0 HA LYS A 28 -6.102 -5.872 -0.709 1.00 0.44 H new ATOM 0 HB2 LYS A 28 -3.597 -6.195 0.940 1.00 0.54 H new ATOM 0 HB3 LYS A 28 -4.834 -5.068 1.459 1.00 0.54 H new ATOM 0 HG2 LYS A 28 -6.401 -6.751 1.879 1.00 0.83 H new ATOM 0 HG3 LYS A 28 -5.726 -7.836 0.679 1.00 0.83 H new ATOM 0 HD2 LYS A 28 -4.143 -8.691 2.132 1.00 1.37 H new ATOM 0 HD3 LYS A 28 -3.889 -7.154 2.934 1.00 1.37 H new ATOM 0 HE2 LYS A 28 -4.976 -8.507 4.569 1.00 1.57 H new ATOM 0 HE3 LYS A 28 -6.233 -7.445 3.968 1.00 1.57 H new ATOM 0 HZ1 LYS A 28 -6.548 -10.035 4.160 1.00 1.88 H new ATOM 0 HZ2 LYS A 28 -7.306 -9.124 2.943 1.00 1.88 H new ATOM 0 HZ3 LYS A 28 -5.891 -9.996 2.595 1.00 1.88 H new ATOM 498 N VAL A 29 -5.420 -3.291 -0.481 1.00 0.37 N ATOM 499 CA VAL A 29 -5.185 -1.915 -0.824 1.00 0.36 C ATOM 500 C VAL A 29 -4.911 -1.206 0.485 1.00 0.36 C ATOM 501 O VAL A 29 -5.811 -1.048 1.316 1.00 0.40 O ATOM 502 CB VAL A 29 -6.435 -1.389 -1.508 1.00 0.36 C ATOM 503 CG1 VAL A 29 -6.464 0.119 -1.567 1.00 0.64 C ATOM 504 CG2 VAL A 29 -6.684 -1.952 -2.879 1.00 0.52 C ATOM 0 H VAL A 29 -6.194 -3.433 0.169 1.00 0.37 H new ATOM 0 HA VAL A 29 -4.346 -1.767 -1.504 1.00 0.36 H new ATOM 0 HB VAL A 29 -7.246 -1.742 -0.871 1.00 0.36 H new ATOM 0 HG11 VAL A 29 -7.377 0.446 -2.065 1.00 0.64 H new ATOM 0 HG12 VAL A 29 -6.438 0.523 -0.555 1.00 0.64 H new ATOM 0 HG13 VAL A 29 -5.598 0.478 -2.124 1.00 0.64 H new ATOM 0 HG21 VAL A 29 -7.597 -1.520 -3.290 1.00 0.52 H new ATOM 0 HG22 VAL A 29 -5.844 -1.710 -3.530 1.00 0.52 H new ATOM 0 HG23 VAL A 29 -6.793 -3.035 -2.814 1.00 0.52 H new ATOM 514 N TYR A 30 -3.661 -0.810 0.680 1.00 0.46 N ATOM 515 CA TYR A 30 -3.258 -0.052 1.829 1.00 0.46 C ATOM 516 C TYR A 30 -3.040 1.395 1.398 1.00 0.43 C ATOM 517 O TYR A 30 -2.631 1.627 0.264 1.00 0.59 O ATOM 518 CB TYR A 30 -1.999 -0.722 2.349 1.00 0.59 C ATOM 519 CG TYR A 30 -2.227 -2.095 2.956 1.00 0.57 C ATOM 520 CD1 TYR A 30 -2.793 -2.225 4.234 1.00 2.01 C ATOM 521 CD2 TYR A 30 -1.872 -3.252 2.244 1.00 1.74 C ATOM 522 CE1 TYR A 30 -2.969 -3.500 4.806 1.00 1.99 C ATOM 523 CE2 TYR A 30 -1.961 -4.520 2.846 1.00 1.82 C ATOM 524 CZ TYR A 30 -2.507 -4.649 4.140 1.00 0.74 C ATOM 525 OH TYR A 30 -2.587 -5.860 4.761 1.00 0.86 O ATOM 0 H TYR A 30 -2.900 -1.014 0.032 1.00 0.46 H new ATOM 0 HA TYR A 30 -4.001 -0.029 2.626 1.00 0.46 H new ATOM 0 HB2 TYR A 30 -1.285 -0.814 1.530 1.00 0.59 H new ATOM 0 HB3 TYR A 30 -1.542 -0.077 3.100 1.00 0.59 H new ATOM 0 HD1 TYR A 30 -3.095 -1.344 4.781 1.00 2.01 H new ATOM 0 HD2 TYR A 30 -1.527 -3.167 1.224 1.00 1.74 H new ATOM 0 HE1 TYR A 30 -3.462 -3.596 5.762 1.00 1.99 H new ATOM 0 HE2 TYR A 30 -1.611 -5.395 2.318 1.00 1.82 H new ATOM 0 HH TYR A 30 -3.354 -5.865 5.371 1.00 0.86 H new ATOM 535 N ASP A 31 -3.292 2.351 2.294 1.00 0.37 N ATOM 536 CA ASP A 31 -3.154 3.787 2.094 1.00 0.33 C ATOM 537 C ASP A 31 -2.147 4.303 3.098 1.00 0.34 C ATOM 538 O ASP A 31 -2.388 4.279 4.302 1.00 0.48 O ATOM 539 CB ASP A 31 -4.482 4.520 2.289 1.00 0.39 C ATOM 540 CG ASP A 31 -4.348 6.021 2.001 1.00 0.42 C ATOM 541 OD1 ASP A 31 -3.210 6.483 1.743 1.00 1.57 O ATOM 542 OD2 ASP A 31 -5.407 6.680 1.910 1.00 1.82 O ATOM 0 H ASP A 31 -3.617 2.125 3.234 1.00 0.37 H new ATOM 0 HA ASP A 31 -2.826 3.970 1.071 1.00 0.33 H new ATOM 0 HB2 ASP A 31 -5.236 4.089 1.631 1.00 0.39 H new ATOM 0 HB3 ASP A 31 -4.831 4.375 3.311 1.00 0.39 H new ATOM 547 N LEU A 32 -0.987 4.707 2.597 1.00 0.33 N ATOM 548 CA LEU A 32 0.135 5.090 3.419 1.00 0.35 C ATOM 549 C LEU A 32 0.399 6.587 3.303 1.00 0.30 C ATOM 550 O LEU A 32 1.437 7.036 3.774 1.00 0.43 O ATOM 551 CB LEU A 32 1.380 4.285 3.032 1.00 0.54 C ATOM 552 CG LEU A 32 1.124 2.808 2.692 1.00 0.41 C ATOM 553 CD1 LEU A 32 2.474 2.103 2.665 1.00 0.49 C ATOM 554 CD2 LEU A 32 0.221 2.084 3.695 1.00 0.53 C ATOM 0 H LEU A 32 -0.805 4.776 1.596 1.00 0.33 H new ATOM 0 HA LEU A 32 -0.106 4.869 4.459 1.00 0.35 H new ATOM 0 HB2 LEU A 32 1.850 4.763 2.172 1.00 0.54 H new ATOM 0 HB3 LEU A 32 2.095 4.334 3.854 1.00 0.54 H new ATOM 0 HG LEU A 32 0.607 2.780 1.733 1.00 0.41 H new ATOM 0 HD11 LEU A 32 2.330 1.049 2.426 1.00 0.49 H new ATOM 0 HD12 LEU A 32 3.110 2.563 1.908 1.00 0.49 H new ATOM 0 HD13 LEU A 32 2.950 2.192 3.641 1.00 0.49 H new ATOM 0 HD21 LEU A 32 0.089 1.048 3.384 1.00 0.53 H new ATOM 0 HD22 LEU A 32 0.680 2.111 4.683 1.00 0.53 H new ATOM 0 HD23 LEU A 32 -0.750 2.578 3.733 1.00 0.53 H new ATOM 566 N THR A 33 -0.500 7.375 2.700 1.00 0.28 N ATOM 567 CA THR A 33 -0.306 8.820 2.554 1.00 0.29 C ATOM 568 C THR A 33 0.105 9.451 3.882 1.00 0.32 C ATOM 569 O THR A 33 1.093 10.176 3.949 1.00 0.43 O ATOM 570 CB THR A 33 -1.565 9.480 1.958 1.00 0.46 C ATOM 571 OG1 THR A 33 -1.227 10.083 0.727 1.00 1.12 O ATOM 572 CG2 THR A 33 -2.159 10.607 2.790 1.00 0.80 C ATOM 0 H THR A 33 -1.375 7.031 2.303 1.00 0.28 H new ATOM 0 HA THR A 33 0.511 8.994 1.854 1.00 0.29 H new ATOM 0 HB THR A 33 -2.293 8.671 1.891 1.00 0.46 H new ATOM 0 HG1 THR A 33 -1.411 11.045 0.772 1.00 1.12 H new ATOM 0 HG21 THR A 33 -3.040 11.006 2.287 1.00 0.80 H new ATOM 0 HG22 THR A 33 -2.443 10.225 3.770 1.00 0.80 H new ATOM 0 HG23 THR A 33 -1.420 11.399 2.910 1.00 0.80 H new ATOM 580 N LYS A 34 -0.643 9.185 4.953 1.00 0.38 N ATOM 581 CA LYS A 34 -0.410 9.860 6.224 1.00 0.42 C ATOM 582 C LYS A 34 0.808 9.260 6.938 1.00 0.43 C ATOM 583 O LYS A 34 1.283 9.808 7.925 1.00 0.56 O ATOM 584 CB LYS A 34 -1.728 9.852 7.033 1.00 0.52 C ATOM 585 CG LYS A 34 -1.735 9.004 8.311 1.00 2.09 C ATOM 586 CD LYS A 34 -1.183 9.789 9.517 1.00 1.43 C ATOM 587 CE LYS A 34 -0.051 9.043 10.230 1.00 3.47 C ATOM 588 NZ LYS A 34 -0.342 8.733 11.644 1.00 3.83 N ATOM 0 H LYS A 34 -1.409 8.512 4.964 1.00 0.38 H new ATOM 0 HA LYS A 34 -0.144 10.907 6.082 1.00 0.42 H new ATOM 0 HB2 LYS A 34 -1.970 10.880 7.303 1.00 0.52 H new ATOM 0 HB3 LYS A 34 -2.527 9.497 6.382 1.00 0.52 H new ATOM 0 HG2 LYS A 34 -2.752 8.676 8.525 1.00 2.09 H new ATOM 0 HG3 LYS A 34 -1.136 8.106 8.156 1.00 2.09 H new ATOM 0 HD2 LYS A 34 -0.819 10.759 9.180 1.00 1.43 H new ATOM 0 HD3 LYS A 34 -1.991 9.980 10.224 1.00 1.43 H new ATOM 0 HE2 LYS A 34 0.151 8.114 9.698 1.00 3.47 H new ATOM 0 HE3 LYS A 34 0.857 9.644 10.178 1.00 3.47 H new ATOM 0 HZ1 LYS A 34 0.548 8.548 12.149 1.00 3.83 H new ATOM 0 HZ2 LYS A 34 -0.828 9.541 12.084 1.00 3.83 H new ATOM 0 HZ3 LYS A 34 -0.951 7.892 11.697 1.00 3.83 H new ATOM 602 N PHE A 35 1.316 8.135 6.434 1.00 0.36 N ATOM 603 CA PHE A 35 2.422 7.375 6.985 1.00 0.37 C ATOM 604 C PHE A 35 3.703 7.631 6.203 1.00 0.33 C ATOM 605 O PHE A 35 4.771 7.223 6.634 1.00 0.36 O ATOM 606 CB PHE A 35 2.048 5.898 6.905 1.00 0.37 C ATOM 607 CG PHE A 35 3.038 4.933 7.533 1.00 0.34 C ATOM 608 CD1 PHE A 35 3.466 5.101 8.864 1.00 1.44 C ATOM 609 CD2 PHE A 35 3.539 3.859 6.775 1.00 1.34 C ATOM 610 CE1 PHE A 35 4.404 4.214 9.422 1.00 1.41 C ATOM 611 CE2 PHE A 35 4.465 2.968 7.337 1.00 1.38 C ATOM 612 CZ PHE A 35 4.914 3.151 8.655 1.00 0.37 C ATOM 0 H PHE A 35 0.942 7.713 5.584 1.00 0.36 H new ATOM 0 HA PHE A 35 2.603 7.676 8.017 1.00 0.37 H new ATOM 0 HB2 PHE A 35 1.080 5.761 7.386 1.00 0.37 H new ATOM 0 HB3 PHE A 35 1.923 5.630 5.856 1.00 0.37 H new ATOM 0 HD1 PHE A 35 3.073 5.913 9.458 1.00 1.44 H new ATOM 0 HD2 PHE A 35 3.209 3.720 5.756 1.00 1.34 H new ATOM 0 HE1 PHE A 35 4.733 4.349 10.442 1.00 1.41 H new ATOM 0 HE2 PHE A 35 4.834 2.138 6.754 1.00 1.38 H new ATOM 0 HZ PHE A 35 5.647 2.479 9.077 1.00 0.37 H new ATOM 622 N LEU A 36 3.611 8.319 5.065 1.00 0.29 N ATOM 623 CA LEU A 36 4.756 8.708 4.255 1.00 0.32 C ATOM 624 C LEU A 36 5.812 9.383 5.116 1.00 0.41 C ATOM 625 O LEU A 36 6.894 8.835 5.311 1.00 0.46 O ATOM 626 CB LEU A 36 4.290 9.614 3.098 1.00 0.33 C ATOM 627 CG LEU A 36 3.702 8.892 1.879 1.00 0.42 C ATOM 628 CD1 LEU A 36 3.425 9.914 0.775 1.00 0.98 C ATOM 629 CD2 LEU A 36 4.654 7.835 1.333 1.00 0.60 C ATOM 0 H LEU A 36 2.719 8.626 4.676 1.00 0.29 H new ATOM 0 HA LEU A 36 5.215 7.819 3.822 1.00 0.32 H new ATOM 0 HB2 LEU A 36 3.541 10.306 3.483 1.00 0.33 H new ATOM 0 HB3 LEU A 36 5.138 10.214 2.767 1.00 0.33 H new ATOM 0 HG LEU A 36 2.784 8.398 2.196 1.00 0.42 H new ATOM 0 HD11 LEU A 36 3.007 9.406 -0.094 1.00 0.98 H new ATOM 0 HD12 LEU A 36 2.715 10.658 1.137 1.00 0.98 H new ATOM 0 HD13 LEU A 36 4.355 10.407 0.494 1.00 0.98 H new ATOM 0 HD21 LEU A 36 4.200 7.347 0.471 1.00 0.60 H new ATOM 0 HD22 LEU A 36 5.589 8.308 1.032 1.00 0.60 H new ATOM 0 HD23 LEU A 36 4.855 7.093 2.105 1.00 0.60 H new ATOM 641 N GLU A 37 5.490 10.532 5.701 1.00 0.55 N ATOM 642 CA GLU A 37 6.427 11.236 6.566 1.00 0.68 C ATOM 643 C GLU A 37 6.446 10.645 7.989 1.00 0.71 C ATOM 644 O GLU A 37 6.832 11.323 8.937 1.00 0.99 O ATOM 645 CB GLU A 37 6.139 12.743 6.518 1.00 0.85 C ATOM 646 CG GLU A 37 6.314 13.251 5.077 1.00 1.36 C ATOM 647 CD GLU A 37 6.443 14.775 5.023 1.00 1.83 C ATOM 648 OE1 GLU A 37 5.391 15.445 5.133 1.00 2.41 O ATOM 649 OE2 GLU A 37 7.591 15.249 4.872 1.00 2.97 O ATOM 0 H GLU A 37 4.588 10.994 5.591 1.00 0.55 H new ATOM 0 HA GLU A 37 7.442 11.093 6.196 1.00 0.68 H new ATOM 0 HB2 GLU A 37 5.125 12.942 6.865 1.00 0.85 H new ATOM 0 HB3 GLU A 37 6.815 13.275 7.187 1.00 0.85 H new ATOM 0 HG2 GLU A 37 7.201 12.795 4.636 1.00 1.36 H new ATOM 0 HG3 GLU A 37 5.461 12.937 4.475 1.00 1.36 H new ATOM 656 N GLU A 38 6.046 9.378 8.153 1.00 0.65 N ATOM 657 CA GLU A 38 6.056 8.659 9.423 1.00 0.75 C ATOM 658 C GLU A 38 6.643 7.236 9.310 1.00 0.65 C ATOM 659 O GLU A 38 6.738 6.555 10.332 1.00 0.77 O ATOM 660 CB GLU A 38 4.627 8.605 9.999 1.00 0.90 C ATOM 661 CG GLU A 38 4.416 9.558 11.184 1.00 1.33 C ATOM 662 CD GLU A 38 3.164 9.195 11.995 1.00 1.39 C ATOM 663 OE1 GLU A 38 2.329 8.406 11.492 1.00 1.93 O ATOM 664 OE2 GLU A 38 3.010 9.722 13.118 1.00 2.29 O ATOM 0 H GLU A 38 5.697 8.812 7.379 1.00 0.65 H new ATOM 0 HA GLU A 38 6.712 9.209 10.098 1.00 0.75 H new ATOM 0 HB2 GLU A 38 3.915 8.852 9.211 1.00 0.90 H new ATOM 0 HB3 GLU A 38 4.409 7.586 10.318 1.00 0.90 H new ATOM 0 HG2 GLU A 38 5.291 9.528 11.834 1.00 1.33 H new ATOM 0 HG3 GLU A 38 4.327 10.580 10.816 1.00 1.33 H new ATOM 671 N HIS A 39 7.041 6.757 8.120 1.00 0.54 N ATOM 672 CA HIS A 39 7.518 5.392 7.935 1.00 0.48 C ATOM 673 C HIS A 39 9.004 5.338 8.274 1.00 0.65 C ATOM 674 O HIS A 39 9.784 6.059 7.654 1.00 1.10 O ATOM 675 CB HIS A 39 7.249 4.926 6.498 1.00 0.53 C ATOM 676 CG HIS A 39 7.899 3.619 6.080 1.00 0.38 C ATOM 677 ND1 HIS A 39 8.745 3.510 5.011 1.00 0.53 N ATOM 678 CD2 HIS A 39 7.681 2.350 6.558 1.00 0.40 C ATOM 679 CE1 HIS A 39 9.036 2.215 4.827 1.00 0.57 C ATOM 680 NE2 HIS A 39 8.390 1.462 5.731 1.00 0.38 N ATOM 0 H HIS A 39 7.038 7.312 7.264 1.00 0.54 H new ATOM 0 HA HIS A 39 6.983 4.715 8.601 1.00 0.48 H new ATOM 0 HB2 HIS A 39 6.171 4.829 6.366 1.00 0.53 H new ATOM 0 HB3 HIS A 39 7.585 5.708 5.817 1.00 0.53 H new ATOM 0 HD1 HIS A 39 9.096 4.285 4.448 1.00 0.53 H new ATOM 0 HD2 HIS A 39 7.076 2.084 7.412 1.00 0.40 H new ATOM 0 HE1 HIS A 39 9.695 1.832 4.062 1.00 0.57 H new ATOM 688 N PRO A 40 9.412 4.503 9.242 1.00 0.59 N ATOM 689 CA PRO A 40 10.800 4.380 9.646 1.00 0.72 C ATOM 690 C PRO A 40 11.590 3.641 8.569 1.00 1.23 C ATOM 691 O PRO A 40 11.711 2.419 8.580 1.00 2.14 O ATOM 692 CB PRO A 40 10.771 3.647 10.989 1.00 0.77 C ATOM 693 CG PRO A 40 9.521 2.781 10.873 1.00 1.12 C ATOM 694 CD PRO A 40 8.567 3.639 10.050 1.00 0.96 C ATOM 0 HA PRO A 40 11.301 5.341 9.762 1.00 0.72 H new ATOM 0 HB2 PRO A 40 11.667 3.046 11.141 1.00 0.77 H new ATOM 0 HB3 PRO A 40 10.706 4.341 11.827 1.00 0.77 H new ATOM 0 HG2 PRO A 40 9.734 1.833 10.380 1.00 1.12 H new ATOM 0 HG3 PRO A 40 9.105 2.545 11.852 1.00 1.12 H new ATOM 0 HD2 PRO A 40 7.926 3.020 9.422 1.00 0.96 H new ATOM 0 HD3 PRO A 40 7.912 4.224 10.695 1.00 0.96 H new ATOM 702 N GLY A 41 12.130 4.405 7.621 1.00 0.93 N ATOM 703 CA GLY A 41 12.927 3.882 6.534 1.00 1.40 C ATOM 704 C GLY A 41 12.987 4.920 5.425 1.00 0.89 C ATOM 705 O GLY A 41 13.967 5.649 5.317 1.00 0.87 O ATOM 0 H GLY A 41 12.019 5.419 7.594 1.00 0.93 H new ATOM 0 HA2 GLY A 41 13.932 3.645 6.883 1.00 1.40 H new ATOM 0 HA3 GLY A 41 12.493 2.955 6.160 1.00 1.40 H new ATOM 709 N GLY A 42 11.948 4.990 4.593 1.00 0.85 N ATOM 710 CA GLY A 42 11.896 5.980 3.527 1.00 0.85 C ATOM 711 C GLY A 42 10.468 6.221 3.084 1.00 0.82 C ATOM 712 O GLY A 42 9.723 5.265 2.908 1.00 1.63 O ATOM 0 H GLY A 42 11.136 4.374 4.639 1.00 0.85 H new ATOM 0 HA2 GLY A 42 12.337 6.915 3.872 1.00 0.85 H new ATOM 0 HA3 GLY A 42 12.492 5.640 2.680 1.00 0.85 H new ATOM 716 N GLU A 43 10.088 7.467 2.835 1.00 0.53 N ATOM 717 CA GLU A 43 8.790 7.754 2.245 1.00 0.42 C ATOM 718 C GLU A 43 8.806 7.510 0.738 1.00 0.45 C ATOM 719 O GLU A 43 7.793 7.123 0.164 1.00 0.42 O ATOM 720 CB GLU A 43 8.388 9.192 2.590 1.00 0.52 C ATOM 721 CG GLU A 43 8.936 10.301 1.677 1.00 1.16 C ATOM 722 CD GLU A 43 8.033 10.576 0.464 1.00 2.70 C ATOM 723 OE1 GLU A 43 6.862 10.956 0.688 1.00 3.72 O ATOM 724 OE2 GLU A 43 8.519 10.415 -0.677 1.00 3.81 O ATOM 0 H GLU A 43 10.657 8.290 3.031 1.00 0.53 H new ATOM 0 HA GLU A 43 8.044 7.077 2.660 1.00 0.42 H new ATOM 0 HB2 GLU A 43 7.300 9.252 2.582 1.00 0.52 H new ATOM 0 HB3 GLU A 43 8.712 9.400 3.610 1.00 0.52 H new ATOM 0 HG2 GLU A 43 9.049 11.218 2.255 1.00 1.16 H new ATOM 0 HG3 GLU A 43 9.930 10.020 1.328 1.00 1.16 H new ATOM 731 N GLU A 44 9.947 7.731 0.081 1.00 0.51 N ATOM 732 CA GLU A 44 9.916 7.735 -1.390 1.00 0.49 C ATOM 733 C GLU A 44 9.793 6.327 -1.926 1.00 0.48 C ATOM 734 O GLU A 44 9.061 6.087 -2.888 1.00 0.43 O ATOM 735 CB GLU A 44 11.094 8.442 -2.059 1.00 0.59 C ATOM 736 CG GLU A 44 10.859 8.423 -3.585 1.00 1.43 C ATOM 737 CD GLU A 44 11.563 9.557 -4.328 1.00 2.40 C ATOM 738 OE1 GLU A 44 12.808 9.623 -4.226 1.00 2.61 O ATOM 739 OE2 GLU A 44 10.848 10.331 -5.006 1.00 3.81 O ATOM 0 H GLU A 44 10.857 7.901 0.510 1.00 0.51 H new ATOM 0 HA GLU A 44 9.033 8.321 -1.648 1.00 0.49 H new ATOM 0 HB2 GLU A 44 11.177 9.468 -1.699 1.00 0.59 H new ATOM 0 HB3 GLU A 44 12.030 7.941 -1.811 1.00 0.59 H new ATOM 0 HG2 GLU A 44 11.203 7.469 -3.985 1.00 1.43 H new ATOM 0 HG3 GLU A 44 9.788 8.482 -3.780 1.00 1.43 H new ATOM 746 N VAL A 45 10.428 5.363 -1.250 1.00 0.56 N ATOM 747 CA VAL A 45 10.171 3.978 -1.615 1.00 0.57 C ATOM 748 C VAL A 45 8.675 3.657 -1.589 1.00 0.51 C ATOM 749 O VAL A 45 8.227 2.740 -2.277 1.00 0.54 O ATOM 750 CB VAL A 45 10.935 3.030 -0.689 1.00 0.68 C ATOM 751 CG1 VAL A 45 12.440 3.087 -0.950 1.00 1.13 C ATOM 752 CG2 VAL A 45 10.660 3.283 0.798 1.00 0.95 C ATOM 0 H VAL A 45 11.089 5.509 -0.487 1.00 0.56 H new ATOM 0 HA VAL A 45 10.524 3.835 -2.636 1.00 0.57 H new ATOM 0 HB VAL A 45 10.564 2.032 -0.924 1.00 0.68 H new ATOM 0 HG11 VAL A 45 12.953 2.402 -0.275 1.00 1.13 H new ATOM 0 HG12 VAL A 45 12.642 2.799 -1.982 1.00 1.13 H new ATOM 0 HG13 VAL A 45 12.801 4.101 -0.780 1.00 1.13 H new ATOM 0 HG21 VAL A 45 11.233 2.577 1.399 1.00 0.95 H new ATOM 0 HG22 VAL A 45 10.955 4.301 1.055 1.00 0.95 H new ATOM 0 HG23 VAL A 45 9.597 3.152 0.999 1.00 0.95 H new ATOM 762 N LEU A 46 7.884 4.428 -0.836 1.00 0.51 N ATOM 763 CA LEU A 46 6.456 4.082 -0.771 1.00 0.43 C ATOM 764 C LEU A 46 5.732 4.573 -2.023 1.00 0.37 C ATOM 765 O LEU A 46 4.762 3.950 -2.450 1.00 0.43 O ATOM 766 CB LEU A 46 5.788 4.629 0.493 1.00 0.45 C ATOM 767 CG LEU A 46 6.447 4.183 1.808 1.00 0.48 C ATOM 768 CD1 LEU A 46 5.462 4.273 2.982 1.00 0.59 C ATOM 769 CD2 LEU A 46 6.986 2.753 1.752 1.00 0.54 C ATOM 0 H LEU A 46 8.177 5.242 -0.296 1.00 0.51 H new ATOM 0 HA LEU A 46 6.384 2.995 -0.726 1.00 0.43 H new ATOM 0 HB2 LEU A 46 5.795 5.718 0.450 1.00 0.45 H new ATOM 0 HB3 LEU A 46 4.744 4.317 0.501 1.00 0.45 H new ATOM 0 HG LEU A 46 7.283 4.866 1.956 1.00 0.48 H new ATOM 0 HD11 LEU A 46 5.957 3.951 3.898 1.00 0.59 H new ATOM 0 HD12 LEU A 46 5.124 5.303 3.095 1.00 0.59 H new ATOM 0 HD13 LEU A 46 4.604 3.629 2.788 1.00 0.59 H new ATOM 0 HD21 LEU A 46 7.439 2.497 2.710 1.00 0.54 H new ATOM 0 HD22 LEU A 46 6.168 2.064 1.542 1.00 0.54 H new ATOM 0 HD23 LEU A 46 7.736 2.677 0.964 1.00 0.54 H new ATOM 781 N ARG A 47 6.201 5.657 -2.649 1.00 0.35 N ATOM 782 CA ARG A 47 5.600 6.140 -3.886 1.00 0.43 C ATOM 783 C ARG A 47 6.106 5.370 -5.095 1.00 0.47 C ATOM 784 O ARG A 47 5.369 5.239 -6.066 1.00 0.61 O ATOM 785 CB ARG A 47 5.844 7.640 -4.073 1.00 0.58 C ATOM 786 CG ARG A 47 4.728 8.441 -3.391 1.00 1.47 C ATOM 787 CD ARG A 47 4.943 9.938 -3.611 1.00 1.79 C ATOM 788 NE ARG A 47 4.812 10.293 -5.034 1.00 2.19 N ATOM 789 CZ ARG A 47 5.480 11.277 -5.653 1.00 2.75 C ATOM 790 NH1 ARG A 47 6.313 12.063 -4.968 1.00 3.27 N ATOM 791 NH2 ARG A 47 5.307 11.477 -6.961 1.00 3.62 N ATOM 0 H ARG A 47 6.991 6.211 -2.318 1.00 0.35 H new ATOM 0 HA ARG A 47 4.526 5.972 -3.804 1.00 0.43 H new ATOM 0 HB2 ARG A 47 6.811 7.915 -3.651 1.00 0.58 H new ATOM 0 HB3 ARG A 47 5.880 7.882 -5.135 1.00 0.58 H new ATOM 0 HG2 ARG A 47 3.759 8.143 -3.792 1.00 1.47 H new ATOM 0 HG3 ARG A 47 4.713 8.221 -2.323 1.00 1.47 H new ATOM 0 HD2 ARG A 47 4.217 10.502 -3.025 1.00 1.79 H new ATOM 0 HD3 ARG A 47 5.932 10.222 -3.252 1.00 1.79 H new ATOM 0 HE ARG A 47 4.159 9.745 -5.595 1.00 2.19 H new ATOM 0 HH11 ARG A 47 6.445 11.917 -3.967 1.00 3.27 H new ATOM 0 HH12 ARG A 47 6.818 12.810 -5.445 1.00 3.27 H new ATOM 0 HH21 ARG A 47 4.668 10.882 -7.488 1.00 3.62 H new ATOM 0 HH22 ARG A 47 5.814 12.225 -7.434 1.00 3.62 H new ATOM 805 N GLU A 48 7.315 4.812 -5.043 1.00 0.44 N ATOM 806 CA GLU A 48 7.880 4.070 -6.169 1.00 0.51 C ATOM 807 C GLU A 48 7.053 2.820 -6.473 1.00 0.47 C ATOM 808 O GLU A 48 7.046 2.336 -7.599 1.00 0.58 O ATOM 809 CB GLU A 48 9.338 3.703 -5.844 1.00 0.56 C ATOM 810 CG GLU A 48 10.333 4.571 -6.623 1.00 0.73 C ATOM 811 CD GLU A 48 10.754 3.911 -7.937 1.00 1.55 C ATOM 812 OE1 GLU A 48 11.598 2.989 -7.865 1.00 1.65 O ATOM 813 OE2 GLU A 48 10.241 4.345 -8.992 1.00 3.07 O ATOM 0 H GLU A 48 7.925 4.861 -4.227 1.00 0.44 H new ATOM 0 HA GLU A 48 7.856 4.695 -7.061 1.00 0.51 H new ATOM 0 HB2 GLU A 48 9.512 3.821 -4.775 1.00 0.56 H new ATOM 0 HB3 GLU A 48 9.509 2.653 -6.081 1.00 0.56 H new ATOM 0 HG2 GLU A 48 9.883 5.542 -6.831 1.00 0.73 H new ATOM 0 HG3 GLU A 48 11.215 4.754 -6.009 1.00 0.73 H new ATOM 820 N GLN A 49 6.317 2.323 -5.478 1.00 0.37 N ATOM 821 CA GLN A 49 5.475 1.145 -5.609 1.00 0.37 C ATOM 822 C GLN A 49 3.999 1.503 -5.445 1.00 0.40 C ATOM 823 O GLN A 49 3.140 0.625 -5.382 1.00 0.43 O ATOM 824 CB GLN A 49 5.898 0.151 -4.533 1.00 0.36 C ATOM 825 CG GLN A 49 7.369 -0.269 -4.628 1.00 0.39 C ATOM 826 CD GLN A 49 7.671 -1.173 -5.823 1.00 0.85 C ATOM 827 OE1 GLN A 49 6.886 -1.293 -6.755 1.00 1.59 O ATOM 828 NE2 GLN A 49 8.814 -1.844 -5.811 1.00 1.01 N ATOM 0 H GLN A 49 6.292 2.738 -4.546 1.00 0.37 H new ATOM 0 HA GLN A 49 5.596 0.713 -6.602 1.00 0.37 H new ATOM 0 HB2 GLN A 49 5.717 0.591 -3.552 1.00 0.36 H new ATOM 0 HB3 GLN A 49 5.270 -0.737 -4.604 1.00 0.36 H new ATOM 0 HG2 GLN A 49 7.990 0.625 -4.693 1.00 0.39 H new ATOM 0 HG3 GLN A 49 7.650 -0.787 -3.711 1.00 0.39 H new ATOM 0 HE21 GLN A 49 9.460 -1.736 -5.029 1.00 1.01 H new ATOM 0 HE22 GLN A 49 9.047 -2.468 -6.583 1.00 1.01 H new ATOM 837 N ALA A 50 3.686 2.790 -5.318 1.00 0.45 N ATOM 838 CA ALA A 50 2.315 3.220 -5.134 1.00 0.55 C ATOM 839 C ALA A 50 1.480 2.935 -6.379 1.00 0.42 C ATOM 840 O ALA A 50 1.978 2.953 -7.501 1.00 0.42 O ATOM 841 CB ALA A 50 2.261 4.676 -4.692 1.00 0.84 C ATOM 0 H ALA A 50 4.368 3.548 -5.340 1.00 0.45 H new ATOM 0 HA ALA A 50 1.867 2.637 -4.329 1.00 0.55 H new ATOM 0 HB1 ALA A 50 1.222 4.978 -4.560 1.00 0.84 H new ATOM 0 HB2 ALA A 50 2.795 4.790 -3.748 1.00 0.84 H new ATOM 0 HB3 ALA A 50 2.728 5.304 -5.451 1.00 0.84 H new ATOM 847 N GLY A 51 0.195 2.631 -6.171 1.00 0.43 N ATOM 848 CA GLY A 51 -0.654 2.044 -7.204 1.00 0.46 C ATOM 849 C GLY A 51 -0.036 0.786 -7.834 1.00 0.43 C ATOM 850 O GLY A 51 -0.439 0.398 -8.924 1.00 0.51 O ATOM 0 H GLY A 51 -0.282 2.786 -5.283 1.00 0.43 H new ATOM 0 HA2 GLY A 51 -1.622 1.791 -6.772 1.00 0.46 H new ATOM 0 HA3 GLY A 51 -0.836 2.784 -7.983 1.00 0.46 H new ATOM 854 N GLY A 52 0.934 0.131 -7.190 1.00 0.40 N ATOM 855 CA GLY A 52 1.668 -0.976 -7.767 1.00 0.43 C ATOM 856 C GLY A 52 1.890 -2.042 -6.710 1.00 0.44 C ATOM 857 O GLY A 52 1.511 -1.877 -5.551 1.00 0.44 O ATOM 0 H GLY A 52 1.228 0.365 -6.242 1.00 0.40 H new ATOM 0 HA2 GLY A 52 1.115 -1.393 -8.609 1.00 0.43 H new ATOM 0 HA3 GLY A 52 2.626 -0.628 -8.155 1.00 0.43 H new ATOM 861 N ASP A 53 2.466 -3.166 -7.122 1.00 0.50 N ATOM 862 CA ASP A 53 2.661 -4.303 -6.241 1.00 0.52 C ATOM 863 C ASP A 53 3.899 -4.057 -5.392 1.00 0.51 C ATOM 864 O ASP A 53 5.022 -4.355 -5.790 1.00 0.64 O ATOM 865 CB ASP A 53 2.766 -5.605 -7.050 1.00 0.57 C ATOM 866 CG ASP A 53 1.756 -6.628 -6.547 1.00 1.95 C ATOM 867 OD1 ASP A 53 1.916 -7.050 -5.381 1.00 3.17 O ATOM 868 OD2 ASP A 53 0.824 -6.955 -7.311 1.00 2.82 O ATOM 0 H ASP A 53 2.808 -3.311 -8.072 1.00 0.50 H new ATOM 0 HA ASP A 53 1.802 -4.415 -5.580 1.00 0.52 H new ATOM 0 HB2 ASP A 53 2.589 -5.399 -8.106 1.00 0.57 H new ATOM 0 HB3 ASP A 53 3.775 -6.010 -6.969 1.00 0.57 H new ATOM 873 N ALA A 54 3.710 -3.492 -4.203 1.00 0.46 N ATOM 874 CA ALA A 54 4.842 -3.225 -3.336 1.00 0.45 C ATOM 875 C ALA A 54 5.282 -4.517 -2.643 1.00 0.47 C ATOM 876 O ALA A 54 6.262 -4.504 -1.911 1.00 0.50 O ATOM 877 CB ALA A 54 4.492 -2.093 -2.358 1.00 0.50 C ATOM 0 H ALA A 54 2.802 -3.217 -3.828 1.00 0.46 H new ATOM 0 HA ALA A 54 5.696 -2.880 -3.919 1.00 0.45 H new ATOM 0 HB1 ALA A 54 5.345 -1.896 -1.709 1.00 0.50 H new ATOM 0 HB2 ALA A 54 4.247 -1.191 -2.918 1.00 0.50 H new ATOM 0 HB3 ALA A 54 3.635 -2.388 -1.752 1.00 0.50 H new ATOM 883 N THR A 55 4.569 -5.629 -2.852 1.00 0.55 N ATOM 884 CA THR A 55 4.719 -6.893 -2.156 1.00 0.64 C ATOM 885 C THR A 55 6.125 -7.463 -2.240 1.00 0.60 C ATOM 886 O THR A 55 6.619 -7.966 -1.234 1.00 0.63 O ATOM 887 CB THR A 55 3.682 -7.842 -2.759 1.00 0.79 C ATOM 888 OG1 THR A 55 2.417 -7.232 -2.649 1.00 1.16 O ATOM 889 CG2 THR A 55 3.608 -9.153 -2.003 1.00 0.91 C ATOM 0 H THR A 55 3.831 -5.663 -3.555 1.00 0.55 H new ATOM 0 HA THR A 55 4.554 -6.750 -1.088 1.00 0.64 H new ATOM 0 HB THR A 55 3.968 -8.042 -3.792 1.00 0.79 H new ATOM 0 HG1 THR A 55 2.051 -7.074 -3.544 1.00 1.16 H new ATOM 0 HG21 THR A 55 2.860 -9.797 -2.464 1.00 0.91 H new ATOM 0 HG22 THR A 55 4.580 -9.646 -2.034 1.00 0.91 H new ATOM 0 HG23 THR A 55 3.331 -8.960 -0.966 1.00 0.91 H new ATOM 897 N GLU A 56 6.796 -7.374 -3.391 1.00 0.60 N ATOM 898 CA GLU A 56 8.167 -7.864 -3.467 1.00 0.61 C ATOM 899 C GLU A 56 9.054 -7.056 -2.528 1.00 0.52 C ATOM 900 O GLU A 56 9.930 -7.618 -1.878 1.00 0.66 O ATOM 901 CB GLU A 56 8.706 -7.780 -4.898 1.00 0.78 C ATOM 902 CG GLU A 56 8.101 -8.877 -5.775 1.00 1.74 C ATOM 903 CD GLU A 56 8.739 -8.882 -7.166 1.00 2.20 C ATOM 904 OE1 GLU A 56 9.835 -9.471 -7.290 1.00 3.00 O ATOM 905 OE2 GLU A 56 8.123 -8.296 -8.084 1.00 2.99 O ATOM 0 H GLU A 56 6.424 -6.980 -4.255 1.00 0.60 H new ATOM 0 HA GLU A 56 8.174 -8.911 -3.165 1.00 0.61 H new ATOM 0 HB2 GLU A 56 8.475 -6.802 -5.321 1.00 0.78 H new ATOM 0 HB3 GLU A 56 9.792 -7.875 -4.888 1.00 0.78 H new ATOM 0 HG2 GLU A 56 8.246 -9.848 -5.301 1.00 1.74 H new ATOM 0 HG3 GLU A 56 7.026 -8.724 -5.865 1.00 1.74 H new ATOM 912 N ASN A 57 8.809 -5.749 -2.401 1.00 0.51 N ATOM 913 CA ASN A 57 9.591 -4.947 -1.477 1.00 0.49 C ATOM 914 C ASN A 57 9.269 -5.357 -0.052 1.00 0.48 C ATOM 915 O ASN A 57 10.183 -5.556 0.744 1.00 0.50 O ATOM 916 CB ASN A 57 9.312 -3.450 -1.663 1.00 0.54 C ATOM 917 CG ASN A 57 10.499 -2.736 -2.283 1.00 0.79 C ATOM 918 OD1 ASN A 57 10.386 -2.139 -3.348 1.00 1.83 O ATOM 919 ND2 ASN A 57 11.654 -2.779 -1.632 1.00 1.91 N ATOM 0 H ASN A 57 8.091 -5.240 -2.916 1.00 0.51 H new ATOM 0 HA ASN A 57 10.647 -5.121 -1.683 1.00 0.49 H new ATOM 0 HB2 ASN A 57 8.435 -3.318 -2.297 1.00 0.54 H new ATOM 0 HB3 ASN A 57 9.078 -3.000 -0.698 1.00 0.54 H new ATOM 0 HD21 ASN A 57 12.474 -2.309 -2.016 1.00 1.91 H new ATOM 0 HD22 ASN A 57 11.722 -3.282 -0.747 1.00 1.91 H new ATOM 926 N PHE A 58 7.979 -5.450 0.286 1.00 0.59 N ATOM 927 CA PHE A 58 7.683 -5.821 1.692 1.00 0.55 C ATOM 928 C PHE A 58 8.313 -7.164 2.109 1.00 0.54 C ATOM 929 O PHE A 58 8.853 -7.264 3.213 1.00 0.52 O ATOM 930 CB PHE A 58 6.180 -5.808 1.962 1.00 0.61 C ATOM 931 CG PHE A 58 5.773 -5.927 3.424 1.00 0.66 C ATOM 932 CD1 PHE A 58 5.722 -7.185 4.052 1.00 1.95 C ATOM 933 CD2 PHE A 58 5.424 -4.774 4.156 1.00 1.41 C ATOM 934 CE1 PHE A 58 5.329 -7.289 5.397 1.00 2.10 C ATOM 935 CE2 PHE A 58 5.019 -4.877 5.498 1.00 1.54 C ATOM 936 CZ PHE A 58 4.971 -6.136 6.122 1.00 1.19 C ATOM 0 H PHE A 58 7.178 -5.291 -0.326 1.00 0.59 H new ATOM 0 HA PHE A 58 8.151 -5.058 2.314 1.00 0.55 H new ATOM 0 HB2 PHE A 58 5.765 -4.883 1.562 1.00 0.61 H new ATOM 0 HB3 PHE A 58 5.722 -6.628 1.408 1.00 0.61 H new ATOM 0 HD1 PHE A 58 5.986 -8.074 3.498 1.00 1.95 H new ATOM 0 HD2 PHE A 58 5.468 -3.804 3.682 1.00 1.41 H new ATOM 0 HE1 PHE A 58 5.301 -8.256 5.876 1.00 2.10 H new ATOM 0 HE2 PHE A 58 4.745 -3.990 6.049 1.00 1.54 H new ATOM 0 HZ PHE A 58 4.661 -6.219 7.153 1.00 1.19 H new ATOM 946 N GLU A 59 8.255 -8.186 1.249 1.00 0.61 N ATOM 947 CA GLU A 59 8.781 -9.518 1.526 1.00 0.67 C ATOM 948 C GLU A 59 10.304 -9.489 1.604 1.00 0.61 C ATOM 949 O GLU A 59 10.880 -10.083 2.507 1.00 0.66 O ATOM 950 CB GLU A 59 8.336 -10.471 0.408 1.00 0.85 C ATOM 951 CG GLU A 59 6.946 -11.064 0.676 1.00 1.15 C ATOM 952 CD GLU A 59 7.031 -12.390 1.432 1.00 1.41 C ATOM 953 OE1 GLU A 59 7.061 -12.332 2.681 1.00 1.89 O ATOM 954 OE2 GLU A 59 7.034 -13.441 0.752 1.00 2.66 O ATOM 0 H GLU A 59 7.832 -8.104 0.324 1.00 0.61 H new ATOM 0 HA GLU A 59 8.396 -9.863 2.486 1.00 0.67 H new ATOM 0 HB2 GLU A 59 8.325 -9.936 -0.541 1.00 0.85 H new ATOM 0 HB3 GLU A 59 9.062 -11.278 0.310 1.00 0.85 H new ATOM 0 HG2 GLU A 59 6.353 -10.354 1.253 1.00 1.15 H new ATOM 0 HG3 GLU A 59 6.428 -11.218 -0.270 1.00 1.15 H new ATOM 961 N ASP A 60 10.959 -8.789 0.674 1.00 0.61 N ATOM 962 CA ASP A 60 12.416 -8.762 0.594 1.00 0.71 C ATOM 963 C ASP A 60 13.018 -8.106 1.834 1.00 0.65 C ATOM 964 O ASP A 60 14.066 -8.525 2.320 1.00 0.80 O ATOM 965 CB ASP A 60 12.833 -8.011 -0.672 1.00 0.79 C ATOM 966 CG ASP A 60 14.348 -8.016 -0.859 1.00 1.56 C ATOM 967 OD1 ASP A 60 14.881 -9.108 -1.157 1.00 2.06 O ATOM 968 OD2 ASP A 60 14.943 -6.922 -0.740 1.00 2.79 O ATOM 0 H ASP A 60 10.494 -8.229 -0.040 1.00 0.61 H new ATOM 0 HA ASP A 60 12.792 -9.784 0.549 1.00 0.71 H new ATOM 0 HB2 ASP A 60 12.358 -8.469 -1.540 1.00 0.79 H new ATOM 0 HB3 ASP A 60 12.476 -6.982 -0.619 1.00 0.79 H new ATOM 973 N VAL A 61 12.328 -7.110 2.399 1.00 0.60 N ATOM 974 CA VAL A 61 12.743 -6.537 3.673 1.00 0.73 C ATOM 975 C VAL A 61 12.495 -7.531 4.808 1.00 0.63 C ATOM 976 O VAL A 61 13.272 -7.569 5.760 1.00 0.82 O ATOM 977 CB VAL A 61 12.002 -5.213 3.916 1.00 0.98 C ATOM 978 CG1 VAL A 61 12.285 -4.629 5.307 1.00 1.84 C ATOM 979 CG2 VAL A 61 12.429 -4.176 2.872 1.00 1.72 C ATOM 0 H VAL A 61 11.490 -6.691 1.996 1.00 0.60 H new ATOM 0 HA VAL A 61 13.812 -6.328 3.643 1.00 0.73 H new ATOM 0 HB VAL A 61 10.937 -5.433 3.841 1.00 0.98 H new ATOM 0 HG11 VAL A 61 11.738 -3.694 5.427 1.00 1.84 H new ATOM 0 HG12 VAL A 61 11.965 -5.338 6.071 1.00 1.84 H new ATOM 0 HG13 VAL A 61 13.353 -4.440 5.412 1.00 1.84 H new ATOM 0 HG21 VAL A 61 11.899 -3.240 3.051 1.00 1.72 H new ATOM 0 HG22 VAL A 61 13.503 -4.005 2.947 1.00 1.72 H new ATOM 0 HG23 VAL A 61 12.189 -4.544 1.874 1.00 1.72 H new ATOM 989 N GLY A 62 11.422 -8.326 4.740 1.00 0.55 N ATOM 990 CA GLY A 62 11.130 -9.260 5.821 1.00 0.69 C ATOM 991 C GLY A 62 10.673 -8.495 7.060 1.00 0.81 C ATOM 992 O GLY A 62 11.158 -8.731 8.165 1.00 1.73 O ATOM 0 H GLY A 62 10.758 -8.340 3.966 1.00 0.55 H new ATOM 0 HA2 GLY A 62 10.355 -9.960 5.509 1.00 0.69 H new ATOM 0 HA3 GLY A 62 12.017 -9.849 6.054 1.00 0.69 H new ATOM 996 N HIS A 63 9.750 -7.551 6.844 1.00 0.58 N ATOM 997 CA HIS A 63 9.224 -6.598 7.814 1.00 0.54 C ATOM 998 C HIS A 63 8.760 -7.231 9.136 1.00 0.77 C ATOM 999 O HIS A 63 8.448 -8.419 9.200 1.00 1.38 O ATOM 1000 CB HIS A 63 8.052 -5.880 7.139 1.00 0.48 C ATOM 1001 CG HIS A 63 8.398 -4.641 6.367 1.00 0.39 C ATOM 1002 ND1 HIS A 63 8.724 -4.595 5.038 1.00 0.42 N ATOM 1003 CD2 HIS A 63 8.263 -3.360 6.825 1.00 0.35 C ATOM 1004 CE1 HIS A 63 8.795 -3.298 4.689 1.00 0.40 C ATOM 1005 NE2 HIS A 63 8.507 -2.509 5.745 1.00 0.35 N ATOM 0 H HIS A 63 9.326 -7.429 5.924 1.00 0.58 H new ATOM 0 HA HIS A 63 10.029 -5.918 8.095 1.00 0.54 H new ATOM 0 HB2 HIS A 63 7.563 -6.581 6.463 1.00 0.48 H new ATOM 0 HB3 HIS A 63 7.324 -5.615 7.905 1.00 0.48 H new ATOM 0 HD1 HIS A 63 8.883 -5.396 4.426 1.00 0.42 H new ATOM 0 HD2 HIS A 63 8.014 -3.062 7.833 1.00 0.35 H new ATOM 0 HE1 HIS A 63 9.047 -2.939 3.702 1.00 0.40 H new ATOM 1013 N SER A 64 8.668 -6.406 10.188 1.00 0.63 N ATOM 1014 CA SER A 64 8.287 -6.828 11.529 1.00 0.74 C ATOM 1015 C SER A 64 6.773 -6.964 11.676 1.00 0.74 C ATOM 1016 O SER A 64 6.001 -6.479 10.851 1.00 0.71 O ATOM 1017 CB SER A 64 8.800 -5.778 12.519 1.00 0.86 C ATOM 1018 OG SER A 64 8.307 -4.499 12.164 1.00 2.44 O ATOM 0 H SER A 64 8.862 -5.407 10.122 1.00 0.63 H new ATOM 0 HA SER A 64 8.723 -7.807 11.726 1.00 0.74 H new ATOM 0 HB2 SER A 64 8.481 -6.032 13.530 1.00 0.86 H new ATOM 0 HB3 SER A 64 9.890 -5.769 12.521 1.00 0.86 H new ATOM 0 HG SER A 64 8.637 -3.832 12.802 1.00 2.44 H new ATOM 1024 N THR A 65 6.321 -7.561 12.777 1.00 0.87 N ATOM 1025 CA THR A 65 4.911 -7.638 13.111 1.00 1.02 C ATOM 1026 C THR A 65 4.335 -6.248 13.377 1.00 0.95 C ATOM 1027 O THR A 65 3.191 -5.988 13.024 1.00 1.03 O ATOM 1028 CB THR A 65 4.804 -8.512 14.364 1.00 1.28 C ATOM 1029 OG1 THR A 65 5.533 -9.701 14.141 1.00 1.43 O ATOM 1030 CG2 THR A 65 3.361 -8.854 14.707 1.00 1.31 C ATOM 0 H THR A 65 6.931 -8.006 13.463 1.00 0.87 H new ATOM 0 HA THR A 65 4.342 -8.063 12.284 1.00 1.02 H new ATOM 0 HB THR A 65 5.211 -7.955 15.208 1.00 1.28 H new ATOM 0 HG1 THR A 65 5.477 -10.273 14.935 1.00 1.43 H new ATOM 0 HG21 THR A 65 3.337 -9.475 15.603 1.00 1.31 H new ATOM 0 HG22 THR A 65 2.802 -7.936 14.887 1.00 1.31 H new ATOM 0 HG23 THR A 65 2.909 -9.397 13.877 1.00 1.31 H new ATOM 1038 N ASP A 66 5.121 -5.331 13.952 1.00 0.92 N ATOM 1039 CA ASP A 66 4.670 -3.959 14.187 1.00 1.01 C ATOM 1040 C ASP A 66 4.337 -3.302 12.854 1.00 0.85 C ATOM 1041 O ASP A 66 3.360 -2.564 12.729 1.00 0.91 O ATOM 1042 CB ASP A 66 5.763 -3.151 14.905 1.00 1.16 C ATOM 1043 CG ASP A 66 5.425 -2.955 16.378 1.00 1.60 C ATOM 1044 OD1 ASP A 66 5.803 -3.851 17.164 1.00 2.15 O ATOM 1045 OD2 ASP A 66 4.798 -1.919 16.686 1.00 2.53 O ATOM 0 H ASP A 66 6.074 -5.517 14.263 1.00 0.92 H new ATOM 0 HA ASP A 66 3.782 -3.980 14.818 1.00 1.01 H new ATOM 0 HB2 ASP A 66 6.719 -3.666 14.814 1.00 1.16 H new ATOM 0 HB3 ASP A 66 5.877 -2.180 14.423 1.00 1.16 H new ATOM 1050 N ALA A 67 5.125 -3.613 11.824 1.00 0.67 N ATOM 1051 CA ALA A 67 4.840 -3.131 10.493 1.00 0.57 C ATOM 1052 C ALA A 67 3.554 -3.778 10.017 1.00 0.55 C ATOM 1053 O ALA A 67 2.621 -3.076 9.658 1.00 0.67 O ATOM 1054 CB ALA A 67 6.007 -3.447 9.565 1.00 0.65 C ATOM 0 H ALA A 67 5.960 -4.195 11.896 1.00 0.67 H new ATOM 0 HA ALA A 67 4.711 -2.049 10.494 1.00 0.57 H new ATOM 0 HB1 ALA A 67 5.785 -3.080 8.563 1.00 0.65 H new ATOM 0 HB2 ALA A 67 6.909 -2.962 9.937 1.00 0.65 H new ATOM 0 HB3 ALA A 67 6.163 -4.525 9.531 1.00 0.65 H new ATOM 1060 N ARG A 68 3.466 -5.109 10.063 1.00 0.54 N ATOM 1061 CA ARG A 68 2.275 -5.814 9.620 1.00 0.59 C ATOM 1062 C ARG A 68 1.002 -5.239 10.303 1.00 0.68 C ATOM 1063 O ARG A 68 -0.093 -5.328 9.750 1.00 0.79 O ATOM 1064 CB ARG A 68 2.352 -7.299 10.005 1.00 0.76 C ATOM 1065 CG ARG A 68 3.476 -8.077 9.315 1.00 1.42 C ATOM 1066 CD ARG A 68 3.114 -8.454 7.879 1.00 2.05 C ATOM 1067 NE ARG A 68 2.060 -9.476 7.829 1.00 2.44 N ATOM 1068 CZ ARG A 68 1.714 -10.160 6.731 1.00 3.35 C ATOM 1069 NH1 ARG A 68 2.248 -9.851 5.546 1.00 4.59 N ATOM 1070 NH2 ARG A 68 0.832 -11.157 6.829 1.00 3.69 N ATOM 0 H ARG A 68 4.211 -5.716 10.405 1.00 0.54 H new ATOM 0 HA ARG A 68 2.220 -5.692 8.538 1.00 0.59 H new ATOM 0 HB2 ARG A 68 2.484 -7.375 11.084 1.00 0.76 H new ATOM 0 HB3 ARG A 68 1.400 -7.773 9.766 1.00 0.76 H new ATOM 0 HG2 ARG A 68 4.385 -7.476 9.314 1.00 1.42 H new ATOM 0 HG3 ARG A 68 3.693 -8.981 9.884 1.00 1.42 H new ATOM 0 HD2 ARG A 68 2.783 -7.565 7.343 1.00 2.05 H new ATOM 0 HD3 ARG A 68 4.002 -8.823 7.366 1.00 2.05 H new ATOM 0 HE ARG A 68 1.556 -9.679 8.692 1.00 2.44 H new ATOM 0 HH11 ARG A 68 2.924 -9.090 5.474 1.00 4.59 H new ATOM 0 HH12 ARG A 68 1.980 -10.376 4.713 1.00 4.59 H new ATOM 0 HH21 ARG A 68 0.427 -11.393 7.735 1.00 3.69 H new ATOM 0 HH22 ARG A 68 0.563 -11.683 5.998 1.00 3.69 H new ATOM 1084 N GLU A 69 1.105 -4.706 11.533 1.00 0.68 N ATOM 1085 CA GLU A 69 -0.040 -4.153 12.267 1.00 0.82 C ATOM 1086 C GLU A 69 -0.409 -2.776 11.755 1.00 0.77 C ATOM 1087 O GLU A 69 -1.585 -2.517 11.501 1.00 0.83 O ATOM 1088 CB GLU A 69 0.245 -4.028 13.775 1.00 1.03 C ATOM 1089 CG GLU A 69 -0.296 -5.228 14.554 1.00 1.29 C ATOM 1090 CD GLU A 69 -0.989 -4.792 15.848 1.00 1.73 C ATOM 1091 OE1 GLU A 69 -0.270 -4.366 16.776 1.00 2.56 O ATOM 1092 OE2 GLU A 69 -2.237 -4.890 15.881 1.00 2.68 O ATOM 0 H GLU A 69 1.986 -4.648 12.044 1.00 0.68 H new ATOM 0 HA GLU A 69 -0.861 -4.851 12.106 1.00 0.82 H new ATOM 0 HB2 GLU A 69 1.320 -3.944 13.937 1.00 1.03 H new ATOM 0 HB3 GLU A 69 -0.207 -3.113 14.156 1.00 1.03 H new ATOM 0 HG2 GLU A 69 -1.000 -5.780 13.931 1.00 1.29 H new ATOM 0 HG3 GLU A 69 0.522 -5.909 14.790 1.00 1.29 H new ATOM 1099 N LEU A 70 0.568 -1.888 11.560 1.00 0.73 N ATOM 1100 CA LEU A 70 0.310 -0.659 10.854 1.00 0.83 C ATOM 1101 C LEU A 70 -0.322 -0.975 9.502 1.00 0.69 C ATOM 1102 O LEU A 70 -1.199 -0.222 9.085 1.00 0.82 O ATOM 1103 CB LEU A 70 1.605 0.153 10.707 1.00 0.98 C ATOM 1104 CG LEU A 70 1.861 1.270 11.724 1.00 1.11 C ATOM 1105 CD1 LEU A 70 0.592 2.002 12.138 1.00 3.05 C ATOM 1106 CD2 LEU A 70 2.524 0.682 12.950 1.00 1.42 C ATOM 0 H LEU A 70 1.529 -2.006 11.881 1.00 0.73 H new ATOM 0 HA LEU A 70 -0.391 -0.046 11.421 1.00 0.83 H new ATOM 0 HB2 LEU A 70 2.444 -0.541 10.752 1.00 0.98 H new ATOM 0 HB3 LEU A 70 1.612 0.597 9.712 1.00 0.98 H new ATOM 0 HG LEU A 70 2.508 2.003 11.242 1.00 1.11 H new ATOM 0 HD11 LEU A 70 0.840 2.781 12.859 1.00 3.05 H new ATOM 0 HD12 LEU A 70 0.130 2.454 11.260 1.00 3.05 H new ATOM 0 HD13 LEU A 70 -0.104 1.296 12.591 1.00 3.05 H new ATOM 0 HD21 LEU A 70 2.709 1.472 13.678 1.00 1.42 H new ATOM 0 HD22 LEU A 70 1.871 -0.072 13.390 1.00 1.42 H new ATOM 0 HD23 LEU A 70 3.470 0.221 12.666 1.00 1.42 H new ATOM 1118 N SER A 71 -0.010 -2.117 8.866 1.00 0.52 N ATOM 1119 CA SER A 71 -0.765 -2.512 7.688 1.00 0.57 C ATOM 1120 C SER A 71 -2.265 -2.484 7.961 1.00 0.50 C ATOM 1121 O SER A 71 -3.047 -1.885 7.228 1.00 0.60 O ATOM 1122 CB SER A 71 -0.328 -3.864 7.129 1.00 0.69 C ATOM 1123 OG SER A 71 1.064 -4.040 7.271 1.00 1.52 O ATOM 0 H SER A 71 0.735 -2.756 9.143 1.00 0.52 H new ATOM 0 HA SER A 71 -0.544 -1.775 6.916 1.00 0.57 H new ATOM 0 HB2 SER A 71 -0.855 -4.664 7.648 1.00 0.69 H new ATOM 0 HB3 SER A 71 -0.602 -3.933 6.076 1.00 0.69 H new ATOM 0 HG SER A 71 1.341 -4.851 6.797 1.00 1.52 H new ATOM 1129 N LYS A 72 -2.687 -3.111 9.054 1.00 0.46 N ATOM 1130 CA LYS A 72 -4.096 -3.218 9.384 1.00 0.52 C ATOM 1131 C LYS A 72 -4.745 -1.865 9.689 1.00 0.54 C ATOM 1132 O LYS A 72 -5.962 -1.760 9.576 1.00 0.76 O ATOM 1133 CB LYS A 72 -4.246 -4.201 10.552 1.00 0.64 C ATOM 1134 CG LYS A 72 -5.700 -4.674 10.655 1.00 0.84 C ATOM 1135 CD LYS A 72 -5.810 -6.080 11.248 1.00 1.80 C ATOM 1136 CE LYS A 72 -5.505 -7.123 10.166 1.00 2.58 C ATOM 1137 NZ LYS A 72 -6.131 -8.428 10.474 1.00 3.46 N ATOM 0 H LYS A 72 -2.064 -3.555 9.729 1.00 0.46 H new ATOM 0 HA LYS A 72 -4.631 -3.594 8.512 1.00 0.52 H new ATOM 0 HB2 LYS A 72 -3.586 -5.056 10.405 1.00 0.64 H new ATOM 0 HB3 LYS A 72 -3.944 -3.721 11.483 1.00 0.64 H new ATOM 0 HG2 LYS A 72 -6.264 -3.976 11.273 1.00 0.84 H new ATOM 0 HG3 LYS A 72 -6.155 -4.663 9.665 1.00 0.84 H new ATOM 0 HD2 LYS A 72 -5.114 -6.190 12.079 1.00 1.80 H new ATOM 0 HD3 LYS A 72 -6.811 -6.239 11.648 1.00 1.80 H new ATOM 0 HE2 LYS A 72 -5.866 -6.764 9.202 1.00 2.58 H new ATOM 0 HE3 LYS A 72 -4.426 -7.249 10.075 1.00 2.58 H new ATOM 0 HZ1 LYS A 72 -5.904 -9.108 9.721 1.00 3.46 H new ATOM 0 HZ2 LYS A 72 -5.767 -8.782 11.382 1.00 3.46 H new ATOM 0 HZ3 LYS A 72 -7.163 -8.312 10.536 1.00 3.46 H new ATOM 1151 N THR A 73 -3.973 -0.827 10.020 1.00 0.47 N ATOM 1152 CA THR A 73 -4.514 0.515 10.236 1.00 0.53 C ATOM 1153 C THR A 73 -4.413 1.372 8.966 1.00 0.50 C ATOM 1154 O THR A 73 -4.748 2.547 8.991 1.00 0.69 O ATOM 1155 CB THR A 73 -3.867 1.124 11.499 1.00 0.63 C ATOM 1156 OG1 THR A 73 -4.851 1.694 12.337 1.00 1.37 O ATOM 1157 CG2 THR A 73 -2.788 2.177 11.246 1.00 1.14 C ATOM 0 H THR A 73 -2.963 -0.893 10.145 1.00 0.47 H new ATOM 0 HA THR A 73 -5.585 0.471 10.433 1.00 0.53 H new ATOM 0 HB THR A 73 -3.370 0.277 11.972 1.00 0.63 H new ATOM 0 HG1 THR A 73 -4.423 2.073 13.133 1.00 1.37 H new ATOM 0 HG21 THR A 73 -2.401 2.538 12.199 1.00 1.14 H new ATOM 0 HG22 THR A 73 -1.976 1.735 10.669 1.00 1.14 H new ATOM 0 HG23 THR A 73 -3.216 3.010 10.689 1.00 1.14 H new ATOM 1165 N PHE A 74 -3.992 0.791 7.839 1.00 0.42 N ATOM 1166 CA PHE A 74 -3.870 1.468 6.555 1.00 0.48 C ATOM 1167 C PHE A 74 -4.772 0.846 5.494 1.00 0.51 C ATOM 1168 O PHE A 74 -4.946 1.440 4.436 1.00 0.55 O ATOM 1169 CB PHE A 74 -2.406 1.451 6.109 1.00 0.60 C ATOM 1170 CG PHE A 74 -1.447 2.195 6.997 1.00 0.66 C ATOM 1171 CD1 PHE A 74 -1.843 3.340 7.717 1.00 2.03 C ATOM 1172 CD2 PHE A 74 -0.125 1.731 7.079 1.00 1.44 C ATOM 1173 CE1 PHE A 74 -0.935 3.964 8.582 1.00 2.11 C ATOM 1174 CE2 PHE A 74 0.790 2.384 7.908 1.00 1.47 C ATOM 1175 CZ PHE A 74 0.369 3.464 8.690 1.00 0.92 C ATOM 0 H PHE A 74 -3.720 -0.191 7.799 1.00 0.42 H new ATOM 0 HA PHE A 74 -4.199 2.500 6.678 1.00 0.48 H new ATOM 0 HB2 PHE A 74 -2.078 0.414 6.039 1.00 0.60 H new ATOM 0 HB3 PHE A 74 -2.346 1.873 5.106 1.00 0.60 H new ATOM 0 HD1 PHE A 74 -2.842 3.734 7.602 1.00 2.03 H new ATOM 0 HD2 PHE A 74 0.184 0.871 6.503 1.00 1.44 H new ATOM 0 HE1 PHE A 74 -1.238 4.824 9.161 1.00 2.11 H new ATOM 0 HE2 PHE A 74 1.818 2.056 7.945 1.00 1.47 H new ATOM 0 HZ PHE A 74 1.058 3.919 9.386 1.00 0.92 H new ATOM 1185 N ILE A 75 -5.360 -0.333 5.711 1.00 0.58 N ATOM 1186 CA ILE A 75 -6.260 -0.884 4.711 1.00 0.59 C ATOM 1187 C ILE A 75 -7.456 0.053 4.538 1.00 0.59 C ATOM 1188 O ILE A 75 -8.033 0.541 5.510 1.00 0.69 O ATOM 1189 CB ILE A 75 -6.627 -2.344 5.057 1.00 0.63 C ATOM 1190 CG1 ILE A 75 -6.243 -3.234 3.869 1.00 0.82 C ATOM 1191 CG2 ILE A 75 -8.112 -2.571 5.368 1.00 0.85 C ATOM 1192 CD1 ILE A 75 -6.280 -4.726 4.216 1.00 1.21 C ATOM 0 H ILE A 75 -5.232 -0.905 6.545 1.00 0.58 H new ATOM 0 HA ILE A 75 -5.772 -0.941 3.738 1.00 0.59 H new ATOM 0 HB ILE A 75 -6.079 -2.592 5.966 1.00 0.63 H new ATOM 0 HG12 ILE A 75 -6.923 -3.040 3.040 1.00 0.82 H new ATOM 0 HG13 ILE A 75 -5.242 -2.968 3.529 1.00 0.82 H new ATOM 0 HG21 ILE A 75 -8.279 -3.623 5.600 1.00 0.85 H new ATOM 0 HG22 ILE A 75 -8.402 -1.961 6.223 1.00 0.85 H new ATOM 0 HG23 ILE A 75 -8.712 -2.291 4.502 1.00 0.85 H new ATOM 0 HD11 ILE A 75 -6.000 -5.310 3.340 1.00 1.21 H new ATOM 0 HD12 ILE A 75 -5.580 -4.929 5.026 1.00 1.21 H new ATOM 0 HD13 ILE A 75 -7.287 -5.002 4.529 1.00 1.21 H new ATOM 1204 N ILE A 76 -7.820 0.291 3.281 1.00 0.60 N ATOM 1205 CA ILE A 76 -9.006 1.050 2.902 1.00 0.61 C ATOM 1206 C ILE A 76 -9.868 0.237 1.929 1.00 0.57 C ATOM 1207 O ILE A 76 -10.955 0.671 1.552 1.00 0.69 O ATOM 1208 CB ILE A 76 -8.601 2.425 2.325 1.00 0.63 C ATOM 1209 CG1 ILE A 76 -7.680 2.303 1.098 1.00 0.58 C ATOM 1210 CG2 ILE A 76 -7.908 3.278 3.390 1.00 0.71 C ATOM 1211 CD1 ILE A 76 -8.486 2.300 -0.187 1.00 0.71 C ATOM 0 H ILE A 76 -7.286 -0.046 2.480 1.00 0.60 H new ATOM 0 HA ILE A 76 -9.613 1.240 3.787 1.00 0.61 H new ATOM 0 HB ILE A 76 -9.525 2.907 2.006 1.00 0.63 H new ATOM 0 HG12 ILE A 76 -6.972 3.132 1.086 1.00 0.58 H new ATOM 0 HG13 ILE A 76 -7.095 1.386 1.167 1.00 0.58 H new ATOM 0 HG21 ILE A 76 -7.632 4.241 2.961 1.00 0.71 H new ATOM 0 HG22 ILE A 76 -8.586 3.435 4.229 1.00 0.71 H new ATOM 0 HG23 ILE A 76 -7.012 2.766 3.740 1.00 0.71 H new ATOM 0 HD11 ILE A 76 -7.812 2.213 -1.039 1.00 0.71 H new ATOM 0 HD12 ILE A 76 -9.176 1.456 -0.182 1.00 0.71 H new ATOM 0 HD13 ILE A 76 -9.051 3.229 -0.265 1.00 0.71 H new ATOM 1223 N GLY A 77 -9.406 -0.941 1.496 1.00 0.52 N ATOM 1224 CA GLY A 77 -10.092 -1.714 0.480 1.00 0.63 C ATOM 1225 C GLY A 77 -9.329 -2.993 0.181 1.00 0.46 C ATOM 1226 O GLY A 77 -8.273 -3.254 0.759 1.00 0.43 O ATOM 0 H GLY A 77 -8.551 -1.375 1.843 1.00 0.52 H new ATOM 0 HA2 GLY A 77 -11.100 -1.955 0.817 1.00 0.63 H new ATOM 0 HA3 GLY A 77 -10.193 -1.122 -0.430 1.00 0.63 H new ATOM 1230 N GLU A 78 -9.849 -3.771 -0.763 1.00 0.47 N ATOM 1231 CA GLU A 78 -9.150 -4.910 -1.331 1.00 0.45 C ATOM 1232 C GLU A 78 -9.271 -4.840 -2.848 1.00 0.49 C ATOM 1233 O GLU A 78 -10.124 -4.114 -3.362 1.00 0.60 O ATOM 1234 CB GLU A 78 -9.690 -6.225 -0.737 1.00 0.49 C ATOM 1235 CG GLU A 78 -8.599 -6.772 0.183 1.00 1.86 C ATOM 1236 CD GLU A 78 -8.976 -8.016 0.991 1.00 2.13 C ATOM 1237 OE1 GLU A 78 -9.701 -8.878 0.456 1.00 2.29 O ATOM 1238 OE2 GLU A 78 -8.459 -8.140 2.129 1.00 3.22 O ATOM 0 H GLU A 78 -10.778 -3.624 -1.157 1.00 0.47 H new ATOM 0 HA GLU A 78 -8.091 -4.883 -1.076 1.00 0.45 H new ATOM 0 HB2 GLU A 78 -10.612 -6.049 -0.182 1.00 0.49 H new ATOM 0 HB3 GLU A 78 -9.924 -6.939 -1.527 1.00 0.49 H new ATOM 0 HG2 GLU A 78 -7.723 -7.006 -0.422 1.00 1.86 H new ATOM 0 HG3 GLU A 78 -8.306 -5.985 0.878 1.00 1.86 H new ATOM 1245 N LEU A 79 -8.397 -5.561 -3.555 1.00 0.59 N ATOM 1246 CA LEU A 79 -8.399 -5.621 -5.008 1.00 0.72 C ATOM 1247 C LEU A 79 -9.651 -6.356 -5.447 1.00 0.55 C ATOM 1248 O LEU A 79 -9.828 -7.515 -5.079 1.00 0.90 O ATOM 1249 CB LEU A 79 -7.164 -6.385 -5.513 1.00 1.16 C ATOM 1250 CG LEU A 79 -5.991 -5.451 -5.810 1.00 0.66 C ATOM 1251 CD1 LEU A 79 -5.596 -4.630 -4.590 1.00 1.62 C ATOM 1252 CD2 LEU A 79 -4.790 -6.241 -6.320 1.00 1.51 C ATOM 0 H LEU A 79 -7.663 -6.123 -3.125 1.00 0.59 H new ATOM 0 HA LEU A 79 -8.377 -4.611 -5.418 1.00 0.72 H new ATOM 0 HB2 LEU A 79 -6.862 -7.119 -4.766 1.00 1.16 H new ATOM 0 HB3 LEU A 79 -7.424 -6.938 -6.416 1.00 1.16 H new ATOM 0 HG LEU A 79 -6.319 -4.759 -6.586 1.00 0.66 H new ATOM 0 HD11 LEU A 79 -4.759 -3.980 -4.844 1.00 1.62 H new ATOM 0 HD12 LEU A 79 -6.443 -4.023 -4.270 1.00 1.62 H new ATOM 0 HD13 LEU A 79 -5.303 -5.299 -3.781 1.00 1.62 H new ATOM 0 HD21 LEU A 79 -3.966 -5.558 -6.526 1.00 1.51 H new ATOM 0 HD22 LEU A 79 -4.482 -6.964 -5.564 1.00 1.51 H new ATOM 0 HD23 LEU A 79 -5.062 -6.767 -7.235 1.00 1.51 H new ATOM 1264 N HIS A 80 -10.501 -5.707 -6.246 1.00 0.48 N ATOM 1265 CA HIS A 80 -11.670 -6.357 -6.822 1.00 0.59 C ATOM 1266 C HIS A 80 -11.279 -7.653 -7.546 1.00 0.92 C ATOM 1267 O HIS A 80 -10.134 -7.811 -7.979 1.00 1.15 O ATOM 1268 CB HIS A 80 -12.388 -5.404 -7.783 1.00 0.98 C ATOM 1269 CG HIS A 80 -13.604 -4.731 -7.190 1.00 1.34 C ATOM 1270 ND1 HIS A 80 -14.764 -5.354 -6.777 1.00 2.66 N ATOM 1271 CD2 HIS A 80 -13.804 -3.384 -7.073 1.00 1.14 C ATOM 1272 CE1 HIS A 80 -15.648 -4.397 -6.455 1.00 2.61 C ATOM 1273 NE2 HIS A 80 -15.111 -3.183 -6.628 1.00 1.47 N ATOM 0 H HIS A 80 -10.396 -4.727 -6.507 1.00 0.48 H new ATOM 0 HA HIS A 80 -12.350 -6.616 -6.010 1.00 0.59 H new ATOM 0 HB2 HIS A 80 -11.685 -4.638 -8.110 1.00 0.98 H new ATOM 0 HB3 HIS A 80 -12.690 -5.960 -8.671 1.00 0.98 H new ATOM 0 HD2 HIS A 80 -13.079 -2.612 -7.287 1.00 1.14 H new ATOM 0 HE1 HIS A 80 -16.653 -4.581 -6.105 1.00 2.61 H new ATOM 0 HE2 HIS A 80 -15.568 -2.286 -6.466 1.00 1.47 H new