USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 593 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 HIS : no HE2:sc= -0.0906 K(o=-0.3,f=-3.2!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -0.206 K(o=-0.3,f=-2.2) USER MOD Set 2.1: A 21 THR OG1 : rot -19:sc= -2.22! USER MOD Set 2.2: A 33 THR OG1 : rot -90:sc= -0.639 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= 0.101 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -3.4 K(o=-3.4,f=-5.1!) USER MOD Single : A 16 ASN : amide:sc= -1.44 K(o=-1.4,f=-8.7!) USER MOD Single : A 17 HIS : no HD1:sc= -0.129 X(o=-0.13,f=0) 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 9:sc= 0.232 USER MOD Single : A 26 HIS : no HD1:sc= 0.201 K(o=0.2,f=-4!) USER MOD Single : A 27 HIS : no HD1:sc= -0.228 X(o=-0.23,f=-0.46) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 27:sc= 0.262 USER MOD Single : A 34 LYS NZ :NH3+ -164:sc= -0.0117 (180deg=-0.243) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 55 THR OG1 : rot 160:sc= -0.0699 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0.0128 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot -140:sc= 0.0153 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= -0.779 X(o=-0.78,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -15.107 -2.578 0.190 1.00 1.71 N ATOM 66 CA LYS A 5 -14.055 -1.669 -0.216 1.00 0.90 C ATOM 67 C LYS A 5 -13.268 -2.384 -1.311 1.00 1.21 C ATOM 68 O LYS A 5 -12.201 -2.889 -1.017 1.00 3.03 O ATOM 69 CB LYS A 5 -13.157 -1.380 0.997 1.00 1.86 C ATOM 70 CG LYS A 5 -13.795 -0.667 2.201 1.00 2.83 C ATOM 71 CD LYS A 5 -13.640 0.858 2.143 1.00 2.49 C ATOM 72 CE LYS A 5 -14.700 1.535 1.276 1.00 2.52 C ATOM 73 NZ LYS A 5 -15.979 1.681 1.998 1.00 3.47 N ATOM 0 HA LYS A 5 -14.445 -0.720 -0.584 1.00 0.90 H new ATOM 0 HB2 LYS A 5 -12.748 -2.328 1.346 1.00 1.86 H new ATOM 0 HB3 LYS A 5 -12.316 -0.776 0.656 1.00 1.86 H new ATOM 0 HG2 LYS A 5 -14.855 -0.918 2.246 1.00 2.83 H new ATOM 0 HG3 LYS A 5 -13.341 -1.039 3.119 1.00 2.83 H new ATOM 0 HD2 LYS A 5 -13.694 1.262 3.154 1.00 2.49 H new ATOM 0 HD3 LYS A 5 -12.651 1.102 1.755 1.00 2.49 H new ATOM 0 HE2 LYS A 5 -14.343 2.517 0.964 1.00 2.52 H new ATOM 0 HE3 LYS A 5 -14.858 0.950 0.370 1.00 2.52 H new ATOM 0 HZ1 LYS A 5 -16.676 2.144 1.380 1.00 3.47 H new ATOM 0 HZ2 LYS A 5 -16.331 0.742 2.274 1.00 3.47 H new ATOM 0 HZ3 LYS A 5 -15.833 2.260 2.850 1.00 3.47 H new ATOM 87 N TYR A 6 -13.800 -2.546 -2.523 1.00 0.90 N ATOM 88 CA TYR A 6 -13.121 -3.293 -3.583 1.00 0.67 C ATOM 89 C TYR A 6 -12.745 -2.287 -4.665 1.00 0.62 C ATOM 90 O TYR A 6 -13.588 -1.917 -5.477 1.00 0.86 O ATOM 91 CB TYR A 6 -14.028 -4.390 -4.170 1.00 1.00 C ATOM 92 CG TYR A 6 -14.136 -5.715 -3.430 1.00 1.11 C ATOM 93 CD1 TYR A 6 -14.279 -5.769 -2.033 1.00 1.49 C ATOM 94 CD2 TYR A 6 -14.156 -6.913 -4.172 1.00 2.52 C ATOM 95 CE1 TYR A 6 -14.478 -6.999 -1.382 1.00 1.62 C ATOM 96 CE2 TYR A 6 -14.354 -8.149 -3.531 1.00 2.72 C ATOM 97 CZ TYR A 6 -14.529 -8.196 -2.132 1.00 1.65 C ATOM 98 OH TYR A 6 -14.754 -9.386 -1.510 1.00 1.99 O ATOM 0 H TYR A 6 -14.706 -2.167 -2.797 1.00 0.90 H new ATOM 0 HA TYR A 6 -12.240 -3.793 -3.182 1.00 0.67 H new ATOM 0 HB2 TYR A 6 -15.033 -3.977 -4.259 1.00 1.00 H new ATOM 0 HB3 TYR A 6 -13.680 -4.602 -5.181 1.00 1.00 H new ATOM 0 HD1 TYR A 6 -14.236 -4.858 -1.455 1.00 1.49 H new ATOM 0 HD2 TYR A 6 -14.018 -6.882 -5.243 1.00 2.52 H new ATOM 0 HE1 TYR A 6 -14.592 -7.029 -0.308 1.00 1.62 H new ATOM 0 HE2 TYR A 6 -14.372 -9.061 -4.109 1.00 2.72 H new ATOM 0 HH TYR A 6 -14.759 -10.107 -2.174 1.00 1.99 H new ATOM 108 N TYR A 7 -11.512 -1.792 -4.661 1.00 0.41 N ATOM 109 CA TYR A 7 -11.063 -0.775 -5.578 1.00 0.42 C ATOM 110 C TYR A 7 -10.449 -1.408 -6.824 1.00 0.53 C ATOM 111 O TYR A 7 -9.697 -2.374 -6.744 1.00 0.76 O ATOM 112 CB TYR A 7 -10.014 0.011 -4.819 1.00 0.37 C ATOM 113 CG TYR A 7 -10.542 0.774 -3.622 1.00 0.66 C ATOM 114 CD1 TYR A 7 -11.476 1.808 -3.813 1.00 1.30 C ATOM 115 CD2 TYR A 7 -10.090 0.465 -2.327 1.00 2.29 C ATOM 116 CE1 TYR A 7 -11.935 2.555 -2.714 1.00 1.30 C ATOM 117 CE2 TYR A 7 -10.513 1.233 -1.228 1.00 2.68 C ATOM 118 CZ TYR A 7 -11.426 2.293 -1.422 1.00 1.52 C ATOM 119 OH TYR A 7 -11.807 3.076 -0.373 1.00 1.94 O ATOM 0 H TYR A 7 -10.792 -2.097 -4.006 1.00 0.41 H new ATOM 0 HA TYR A 7 -11.885 -0.144 -5.915 1.00 0.42 H new ATOM 0 HB2 TYR A 7 -9.237 -0.676 -4.482 1.00 0.37 H new ATOM 0 HB3 TYR A 7 -9.541 0.716 -5.503 1.00 0.37 H new ATOM 0 HD1 TYR A 7 -11.841 2.028 -4.805 1.00 1.30 H new ATOM 0 HD2 TYR A 7 -9.416 -0.365 -2.176 1.00 2.29 H new ATOM 0 HE1 TYR A 7 -12.676 3.328 -2.857 1.00 1.30 H new ATOM 0 HE2 TYR A 7 -10.141 1.013 -0.238 1.00 2.68 H new ATOM 0 HH TYR A 7 -11.368 2.763 0.445 1.00 1.94 H new ATOM 129 N THR A 8 -10.740 -0.870 -7.996 1.00 0.47 N ATOM 130 CA THR A 8 -10.275 -1.451 -9.247 1.00 0.52 C ATOM 131 C THR A 8 -8.816 -1.069 -9.480 1.00 0.51 C ATOM 132 O THR A 8 -8.394 -0.007 -9.040 1.00 0.52 O ATOM 133 CB THR A 8 -11.193 -0.951 -10.368 1.00 0.59 C ATOM 134 OG1 THR A 8 -11.426 0.433 -10.200 1.00 0.69 O ATOM 135 CG2 THR A 8 -12.539 -1.672 -10.304 1.00 0.66 C ATOM 0 H THR A 8 -11.300 -0.025 -8.109 1.00 0.47 H new ATOM 0 HA THR A 8 -10.317 -2.540 -9.220 1.00 0.52 H new ATOM 0 HB THR A 8 -10.713 -1.146 -11.327 1.00 0.59 H new ATOM 0 HG1 THR A 8 -12.011 0.756 -10.917 1.00 0.69 H new ATOM 0 HG21 THR A 8 -13.184 -1.310 -11.104 1.00 0.66 H new ATOM 0 HG22 THR A 8 -12.383 -2.744 -10.421 1.00 0.66 H new ATOM 0 HG23 THR A 8 -13.011 -1.477 -9.341 1.00 0.66 H new ATOM 143 N LEU A 9 -8.025 -1.886 -10.188 1.00 0.52 N ATOM 144 CA LEU A 9 -6.651 -1.484 -10.509 1.00 0.56 C ATOM 145 C LEU A 9 -6.578 -0.127 -11.200 1.00 0.59 C ATOM 146 O LEU A 9 -5.656 0.635 -10.934 1.00 0.70 O ATOM 147 CB LEU A 9 -5.925 -2.491 -11.414 1.00 0.63 C ATOM 148 CG LEU A 9 -5.575 -3.842 -10.787 1.00 0.87 C ATOM 149 CD1 LEU A 9 -5.168 -3.666 -9.322 1.00 1.26 C ATOM 150 CD2 LEU A 9 -6.723 -4.834 -10.975 1.00 1.07 C ATOM 0 H LEU A 9 -8.302 -2.802 -10.540 1.00 0.52 H new ATOM 0 HA LEU A 9 -6.160 -1.438 -9.537 1.00 0.56 H new ATOM 0 HB2 LEU A 9 -6.547 -2.672 -12.291 1.00 0.63 H new ATOM 0 HB3 LEU A 9 -5.003 -2.029 -11.767 1.00 0.63 H new ATOM 0 HG LEU A 9 -4.711 -4.264 -11.300 1.00 0.87 H new ATOM 0 HD11 LEU A 9 -4.923 -4.638 -8.893 1.00 1.26 H new ATOM 0 HD12 LEU A 9 -4.297 -3.013 -9.262 1.00 1.26 H new ATOM 0 HD13 LEU A 9 -5.994 -3.222 -8.766 1.00 1.26 H new ATOM 0 HD21 LEU A 9 -6.456 -5.789 -10.523 1.00 1.07 H new ATOM 0 HD22 LEU A 9 -7.622 -4.445 -10.497 1.00 1.07 H new ATOM 0 HD23 LEU A 9 -6.910 -4.976 -12.039 1.00 1.07 H new ATOM 162 N GLU A 10 -7.514 0.180 -12.096 1.00 0.61 N ATOM 163 CA GLU A 10 -7.526 1.469 -12.776 1.00 0.70 C ATOM 164 C GLU A 10 -7.680 2.622 -11.779 1.00 0.73 C ATOM 165 O GLU A 10 -7.104 3.691 -11.976 1.00 0.91 O ATOM 166 CB GLU A 10 -8.640 1.474 -13.832 1.00 0.85 C ATOM 167 CG GLU A 10 -10.029 1.401 -13.186 1.00 2.58 C ATOM 168 CD GLU A 10 -11.107 1.042 -14.200 1.00 3.09 C ATOM 169 OE1 GLU A 10 -11.262 -0.174 -14.439 1.00 3.83 O ATOM 170 OE2 GLU A 10 -11.765 1.981 -14.700 1.00 3.73 O ATOM 0 H GLU A 10 -8.272 -0.447 -12.366 1.00 0.61 H new ATOM 0 HA GLU A 10 -6.570 1.619 -13.278 1.00 0.70 H new ATOM 0 HB2 GLU A 10 -8.566 2.378 -14.436 1.00 0.85 H new ATOM 0 HB3 GLU A 10 -8.507 0.628 -14.507 1.00 0.85 H new ATOM 0 HG2 GLU A 10 -10.020 0.659 -12.387 1.00 2.58 H new ATOM 0 HG3 GLU A 10 -10.267 2.361 -12.727 1.00 2.58 H new ATOM 177 N GLU A 11 -8.425 2.397 -10.694 1.00 0.64 N ATOM 178 CA GLU A 11 -8.627 3.379 -9.643 1.00 0.67 C ATOM 179 C GLU A 11 -7.385 3.446 -8.765 1.00 0.57 C ATOM 180 O GLU A 11 -6.906 4.521 -8.458 1.00 0.56 O ATOM 181 CB GLU A 11 -9.872 2.996 -8.829 1.00 0.78 C ATOM 182 CG GLU A 11 -10.126 3.915 -7.629 1.00 1.02 C ATOM 183 CD GLU A 11 -10.392 5.355 -8.087 1.00 1.15 C ATOM 184 OE1 GLU A 11 -11.470 5.567 -8.684 1.00 1.95 O ATOM 185 OE2 GLU A 11 -9.517 6.220 -7.876 1.00 2.15 O ATOM 0 H GLU A 11 -8.908 1.515 -10.525 1.00 0.64 H new ATOM 0 HA GLU A 11 -8.789 4.368 -10.073 1.00 0.67 H new ATOM 0 HB2 GLU A 11 -10.744 3.016 -9.483 1.00 0.78 H new ATOM 0 HB3 GLU A 11 -9.763 1.971 -8.475 1.00 0.78 H new ATOM 0 HG2 GLU A 11 -10.979 3.547 -7.059 1.00 1.02 H new ATOM 0 HG3 GLU A 11 -9.264 3.895 -6.962 1.00 1.02 H new ATOM 192 N ILE A 12 -6.791 2.317 -8.393 1.00 0.52 N ATOM 193 CA ILE A 12 -5.636 2.290 -7.506 1.00 0.45 C ATOM 194 C ILE A 12 -4.450 2.983 -8.175 1.00 0.36 C ATOM 195 O ILE A 12 -3.703 3.729 -7.545 1.00 0.39 O ATOM 196 CB ILE A 12 -5.352 0.822 -7.150 1.00 0.55 C ATOM 197 CG1 ILE A 12 -6.428 0.358 -6.175 1.00 0.55 C ATOM 198 CG2 ILE A 12 -3.987 0.608 -6.515 1.00 0.66 C ATOM 199 CD1 ILE A 12 -6.517 -1.159 -6.094 1.00 0.82 C ATOM 0 H ILE A 12 -7.098 1.394 -8.699 1.00 0.52 H new ATOM 0 HA ILE A 12 -5.826 2.837 -6.583 1.00 0.45 H new ATOM 0 HB ILE A 12 -5.360 0.249 -8.077 1.00 0.55 H new ATOM 0 HG12 ILE A 12 -6.216 0.761 -5.185 1.00 0.55 H new ATOM 0 HG13 ILE A 12 -7.393 0.761 -6.483 1.00 0.55 H new ATOM 0 HG21 ILE A 12 -3.853 -0.450 -6.289 1.00 0.66 H new ATOM 0 HG22 ILE A 12 -3.209 0.933 -7.206 1.00 0.66 H new ATOM 0 HG23 ILE A 12 -3.919 1.187 -5.594 1.00 0.66 H new ATOM 0 HD11 ILE A 12 -7.297 -1.440 -5.387 1.00 0.82 H new ATOM 0 HD12 ILE A 12 -6.756 -1.562 -7.078 1.00 0.82 H new ATOM 0 HD13 ILE A 12 -5.561 -1.562 -5.759 1.00 0.82 H new ATOM 211 N LYS A 13 -4.308 2.793 -9.484 1.00 0.36 N ATOM 212 CA LYS A 13 -3.260 3.418 -10.272 1.00 0.43 C ATOM 213 C LYS A 13 -3.541 4.907 -10.484 1.00 0.53 C ATOM 214 O LYS A 13 -2.657 5.618 -10.949 1.00 0.93 O ATOM 215 CB LYS A 13 -3.132 2.660 -11.600 1.00 0.55 C ATOM 216 CG LYS A 13 -2.598 1.238 -11.346 1.00 0.92 C ATOM 217 CD LYS A 13 -2.855 0.301 -12.533 1.00 1.00 C ATOM 218 CE LYS A 13 -1.580 -0.031 -13.315 1.00 1.59 C ATOM 219 NZ LYS A 13 -0.843 -1.166 -12.713 1.00 2.79 N ATOM 0 H LYS A 13 -4.927 2.193 -10.030 1.00 0.36 H new ATOM 0 HA LYS A 13 -2.311 3.362 -9.739 1.00 0.43 H new ATOM 0 HB2 LYS A 13 -4.102 2.610 -12.095 1.00 0.55 H new ATOM 0 HB3 LYS A 13 -2.460 3.195 -12.270 1.00 0.55 H new ATOM 0 HG2 LYS A 13 -1.527 1.284 -11.147 1.00 0.92 H new ATOM 0 HG3 LYS A 13 -3.071 0.828 -10.453 1.00 0.92 H new ATOM 0 HD2 LYS A 13 -3.304 -0.623 -12.170 1.00 1.00 H new ATOM 0 HD3 LYS A 13 -3.578 0.764 -13.205 1.00 1.00 H new ATOM 0 HE2 LYS A 13 -1.839 -0.272 -14.346 1.00 1.59 H new ATOM 0 HE3 LYS A 13 -0.934 0.846 -13.345 1.00 1.59 H new ATOM 0 HZ1 LYS A 13 0.013 -1.359 -13.271 1.00 2.79 H new ATOM 0 HZ2 LYS A 13 -0.574 -0.927 -11.737 1.00 2.79 H new ATOM 0 HZ3 LYS A 13 -1.450 -2.010 -12.707 1.00 2.79 H new ATOM 233 N LYS A 14 -4.723 5.405 -10.104 1.00 0.50 N ATOM 234 CA LYS A 14 -5.041 6.829 -10.102 1.00 0.60 C ATOM 235 C LYS A 14 -4.389 7.569 -8.927 1.00 0.79 C ATOM 236 O LYS A 14 -4.504 8.790 -8.849 1.00 1.08 O ATOM 237 CB LYS A 14 -6.572 7.027 -10.050 1.00 0.66 C ATOM 238 CG LYS A 14 -7.058 7.987 -11.137 1.00 1.17 C ATOM 239 CD LYS A 14 -7.466 7.190 -12.384 1.00 2.33 C ATOM 240 CE LYS A 14 -7.128 7.960 -13.658 1.00 3.46 C ATOM 241 NZ LYS A 14 -7.872 7.428 -14.818 1.00 4.47 N ATOM 0 H LYS A 14 -5.494 4.818 -9.785 1.00 0.50 H new ATOM 0 HA LYS A 14 -4.639 7.251 -11.023 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -7.067 6.063 -10.168 1.00 0.66 H new ATOM 0 HB3 LYS A 14 -6.856 7.413 -9.071 1.00 0.66 H new ATOM 0 HG2 LYS A 14 -7.905 8.568 -10.771 1.00 1.17 H new ATOM 0 HG3 LYS A 14 -6.270 8.697 -11.388 1.00 1.17 H new ATOM 0 HD2 LYS A 14 -6.954 6.228 -12.389 1.00 2.33 H new ATOM 0 HD3 LYS A 14 -8.535 6.982 -12.353 1.00 2.33 H new ATOM 0 HE2 LYS A 14 -7.367 9.015 -13.522 1.00 3.46 H new ATOM 0 HE3 LYS A 14 -6.057 7.898 -13.850 1.00 3.46 H new ATOM 0 HZ1 LYS A 14 -7.622 7.971 -15.669 1.00 4.47 H new ATOM 0 HZ2 LYS A 14 -7.625 6.428 -14.960 1.00 4.47 H new ATOM 0 HZ3 LYS A 14 -8.894 7.510 -14.643 1.00 4.47 H new ATOM 255 N HIS A 15 -3.748 6.859 -7.993 1.00 0.78 N ATOM 256 CA HIS A 15 -3.156 7.465 -6.810 1.00 0.96 C ATOM 257 C HIS A 15 -1.700 7.821 -7.106 1.00 1.31 C ATOM 258 O HIS A 15 -1.409 8.414 -8.141 1.00 2.85 O ATOM 259 CB HIS A 15 -3.344 6.514 -5.621 1.00 1.38 C ATOM 260 CG HIS A 15 -4.786 6.443 -5.205 1.00 1.34 C ATOM 261 ND1 HIS A 15 -5.340 7.027 -4.094 1.00 1.93 N ATOM 262 CD2 HIS A 15 -5.802 5.910 -5.938 1.00 1.19 C ATOM 263 CE1 HIS A 15 -6.673 6.881 -4.180 1.00 1.81 C ATOM 264 NE2 HIS A 15 -6.998 6.201 -5.285 1.00 1.26 N ATOM 0 H HIS A 15 -3.628 5.847 -8.042 1.00 0.78 H new ATOM 0 HA HIS A 15 -3.649 8.399 -6.541 1.00 0.96 H new ATOM 0 HB2 HIS A 15 -2.991 5.518 -5.889 1.00 1.38 H new ATOM 0 HB3 HIS A 15 -2.737 6.853 -4.782 1.00 1.38 H new ATOM 0 HD2 HIS A 15 -5.699 5.359 -6.861 1.00 1.19 H new ATOM 0 HE1 HIS A 15 -7.382 7.259 -3.459 1.00 1.81 H new ATOM 0 HE2 HIS A 15 -7.937 5.946 -5.590 1.00 1.26 H new ATOM 272 N ASN A 16 -0.766 7.475 -6.213 1.00 1.03 N ATOM 273 CA ASN A 16 0.675 7.614 -6.408 1.00 1.03 C ATOM 274 C ASN A 16 1.130 9.054 -6.185 1.00 1.18 C ATOM 275 O ASN A 16 2.217 9.441 -6.612 1.00 1.77 O ATOM 276 CB ASN A 16 1.122 7.105 -7.783 1.00 1.03 C ATOM 277 CG ASN A 16 0.317 5.925 -8.304 1.00 1.49 C ATOM 278 OD1 ASN A 16 0.193 4.914 -7.634 1.00 3.24 O ATOM 279 ND2 ASN A 16 -0.304 6.070 -9.463 1.00 1.62 N ATOM 0 H ASN A 16 -1.005 7.077 -5.305 1.00 1.03 H new ATOM 0 HA ASN A 16 1.157 6.987 -5.658 1.00 1.03 H new ATOM 0 HB2 ASN A 16 1.053 7.923 -8.501 1.00 1.03 H new ATOM 0 HB3 ASN A 16 2.172 6.818 -7.728 1.00 1.03 H new ATOM 0 HD21 ASN A 16 -0.905 5.325 -9.817 1.00 1.62 H new ATOM 0 HD22 ASN A 16 -0.182 6.927 -10.003 1.00 1.62 H new ATOM 286 N HIS A 17 0.291 9.852 -5.526 1.00 0.84 N ATOM 287 CA HIS A 17 0.550 11.250 -5.250 1.00 1.16 C ATOM 288 C HIS A 17 0.852 11.412 -3.763 1.00 1.40 C ATOM 289 O HIS A 17 0.491 10.549 -2.961 1.00 2.43 O ATOM 290 CB HIS A 17 -0.692 12.057 -5.629 1.00 1.30 C ATOM 291 CG HIS A 17 -1.015 12.042 -7.101 1.00 1.33 C ATOM 292 ND1 HIS A 17 -0.384 12.788 -8.072 1.00 2.48 N ATOM 293 CD2 HIS A 17 -2.004 11.316 -7.711 1.00 1.34 C ATOM 294 CE1 HIS A 17 -0.987 12.515 -9.243 1.00 3.27 C ATOM 295 NE2 HIS A 17 -1.991 11.646 -9.067 1.00 2.58 N ATOM 0 H HIS A 17 -0.606 9.530 -5.164 1.00 0.84 H new ATOM 0 HA HIS A 17 1.404 11.606 -5.827 1.00 1.16 H new ATOM 0 HB2 HIS A 17 -1.547 11.667 -5.077 1.00 1.30 H new ATOM 0 HB3 HIS A 17 -0.551 13.090 -5.310 1.00 1.30 H new ATOM 0 HD2 HIS A 17 -2.672 10.616 -7.230 1.00 1.34 H new ATOM 0 HE1 HIS A 17 -0.701 12.938 -10.194 1.00 3.27 H new ATOM 0 HE2 HIS A 17 -2.624 11.294 -9.785 1.00 2.58 H new ATOM 303 N SER A 18 1.434 12.555 -3.389 1.00 1.30 N ATOM 304 CA SER A 18 1.790 12.915 -2.019 1.00 1.39 C ATOM 305 C SER A 18 0.559 13.441 -1.254 1.00 1.24 C ATOM 306 O SER A 18 0.584 14.518 -0.667 1.00 1.98 O ATOM 307 CB SER A 18 2.929 13.947 -2.079 1.00 1.82 C ATOM 308 OG SER A 18 3.754 13.875 -0.937 1.00 2.87 O ATOM 0 H SER A 18 1.679 13.282 -4.061 1.00 1.30 H new ATOM 0 HA SER A 18 2.135 12.039 -1.469 1.00 1.39 H new ATOM 0 HB2 SER A 18 3.529 13.777 -2.973 1.00 1.82 H new ATOM 0 HB3 SER A 18 2.509 14.949 -2.163 1.00 1.82 H new ATOM 0 HG SER A 18 4.468 14.542 -1.007 1.00 2.87 H new ATOM 314 N LYS A 19 -0.566 12.722 -1.328 1.00 1.10 N ATOM 315 CA LYS A 19 -1.835 13.101 -0.716 1.00 0.99 C ATOM 316 C LYS A 19 -2.789 11.919 -0.495 1.00 1.06 C ATOM 317 O LYS A 19 -3.593 11.968 0.428 1.00 1.67 O ATOM 318 CB LYS A 19 -2.518 14.155 -1.588 1.00 1.19 C ATOM 319 CG LYS A 19 -3.047 13.578 -2.906 1.00 2.88 C ATOM 320 CD LYS A 19 -3.455 14.682 -3.881 1.00 3.75 C ATOM 321 CE LYS A 19 -3.957 14.019 -5.168 1.00 5.63 C ATOM 322 NZ LYS A 19 -4.013 14.966 -6.301 1.00 6.83 N ATOM 0 H LYS A 19 -0.616 11.836 -1.831 1.00 1.10 H new ATOM 0 HA LYS A 19 -1.603 13.499 0.272 1.00 0.99 H new ATOM 0 HB2 LYS A 19 -3.344 14.600 -1.033 1.00 1.19 H new ATOM 0 HB3 LYS A 19 -1.811 14.956 -1.804 1.00 1.19 H new ATOM 0 HG2 LYS A 19 -2.280 12.953 -3.364 1.00 2.88 H new ATOM 0 HG3 LYS A 19 -3.904 12.935 -2.704 1.00 2.88 H new ATOM 0 HD2 LYS A 19 -4.235 15.306 -3.445 1.00 3.75 H new ATOM 0 HD3 LYS A 19 -2.608 15.334 -4.094 1.00 3.75 H new ATOM 0 HE2 LYS A 19 -3.302 13.187 -5.425 1.00 5.63 H new ATOM 0 HE3 LYS A 19 -4.949 13.602 -4.996 1.00 5.63 H new ATOM 0 HZ1 LYS A 19 -4.358 14.473 -7.149 1.00 6.83 H new ATOM 0 HZ2 LYS A 19 -4.658 15.748 -6.069 1.00 6.83 H new ATOM 0 HZ3 LYS A 19 -3.062 15.345 -6.484 1.00 6.83 H new ATOM 336 N SER A 20 -2.708 10.873 -1.325 1.00 0.72 N ATOM 337 CA SER A 20 -3.442 9.629 -1.159 1.00 0.86 C ATOM 338 C SER A 20 -2.596 8.484 -1.711 1.00 0.92 C ATOM 339 O SER A 20 -3.016 7.803 -2.636 1.00 1.62 O ATOM 340 CB SER A 20 -4.765 9.719 -1.916 1.00 1.09 C ATOM 341 OG SER A 20 -5.665 10.577 -1.249 1.00 1.81 O ATOM 0 H SER A 20 -2.111 10.876 -2.152 1.00 0.72 H new ATOM 0 HA SER A 20 -3.651 9.450 -0.104 1.00 0.86 H new ATOM 0 HB2 SER A 20 -4.587 10.086 -2.927 1.00 1.09 H new ATOM 0 HB3 SER A 20 -5.204 8.726 -2.010 1.00 1.09 H new ATOM 0 HG SER A 20 -5.198 11.041 -0.523 1.00 1.81 H new ATOM 347 N THR A 21 -1.379 8.294 -1.214 1.00 0.55 N ATOM 348 CA THR A 21 -0.532 7.171 -1.578 1.00 0.50 C ATOM 349 C THR A 21 -1.213 5.840 -1.261 1.00 0.53 C ATOM 350 O THR A 21 -1.138 5.356 -0.134 1.00 0.58 O ATOM 351 CB THR A 21 0.768 7.298 -0.792 1.00 0.51 C ATOM 352 OG1 THR A 21 1.297 8.583 -1.025 1.00 0.77 O ATOM 353 CG2 THR A 21 1.795 6.210 -1.113 1.00 0.47 C ATOM 0 H THR A 21 -0.950 8.926 -0.538 1.00 0.55 H new ATOM 0 HA THR A 21 -0.338 7.187 -2.651 1.00 0.50 H new ATOM 0 HB THR A 21 0.538 7.158 0.264 1.00 0.51 H new ATOM 0 HG1 THR A 21 0.895 8.960 -1.835 1.00 0.77 H new ATOM 0 HG21 THR A 21 2.692 6.368 -0.514 1.00 0.47 H new ATOM 0 HG22 THR A 21 1.373 5.232 -0.882 1.00 0.47 H new ATOM 0 HG23 THR A 21 2.053 6.254 -2.171 1.00 0.47 H new ATOM 361 N TRP A 22 -1.844 5.223 -2.259 1.00 0.50 N ATOM 362 CA TRP A 22 -2.306 3.854 -2.128 1.00 0.47 C ATOM 363 C TRP A 22 -1.264 2.892 -2.657 1.00 0.48 C ATOM 364 O TRP A 22 -0.321 3.305 -3.327 1.00 0.52 O ATOM 365 CB TRP A 22 -3.605 3.664 -2.899 1.00 0.49 C ATOM 366 CG TRP A 22 -4.805 4.286 -2.281 1.00 0.48 C ATOM 367 CD1 TRP A 22 -4.853 5.017 -1.147 1.00 0.57 C ATOM 368 CD2 TRP A 22 -6.181 4.138 -2.705 1.00 0.48 C ATOM 369 NE1 TRP A 22 -6.142 5.442 -0.917 1.00 0.58 N ATOM 370 CE2 TRP A 22 -7.018 4.889 -1.832 1.00 0.55 C ATOM 371 CE3 TRP A 22 -6.790 3.412 -3.741 1.00 0.49 C ATOM 372 CZ2 TRP A 22 -8.409 4.930 -1.999 1.00 0.61 C ATOM 373 CZ3 TRP A 22 -8.178 3.450 -3.927 1.00 0.54 C ATOM 374 CH2 TRP A 22 -8.982 4.218 -3.067 1.00 0.60 C ATOM 0 H TRP A 22 -2.044 5.653 -3.162 1.00 0.50 H new ATOM 0 HA TRP A 22 -2.478 3.649 -1.071 1.00 0.47 H new ATOM 0 HB2 TRP A 22 -3.478 4.075 -3.901 1.00 0.49 H new ATOM 0 HB3 TRP A 22 -3.788 2.596 -3.014 1.00 0.49 H new ATOM 0 HD1 TRP A 22 -4.006 5.236 -0.514 1.00 0.57 H new ATOM 0 HE1 TRP A 22 -6.415 6.081 -0.170 1.00 0.58 H new ATOM 0 HE3 TRP A 22 -6.180 2.816 -4.404 1.00 0.49 H new ATOM 0 HZ2 TRP A 22 -9.028 5.498 -1.320 1.00 0.61 H new ATOM 0 HZ3 TRP A 22 -8.630 2.889 -4.731 1.00 0.54 H new ATOM 0 HH2 TRP A 22 -10.049 4.261 -3.228 1.00 0.60 H new ATOM 385 N LEU A 23 -1.473 1.605 -2.388 1.00 0.51 N ATOM 386 CA LEU A 23 -0.664 0.493 -2.862 1.00 0.57 C ATOM 387 C LEU A 23 -1.374 -0.815 -2.529 1.00 0.64 C ATOM 388 O LEU A 23 -2.371 -0.808 -1.802 1.00 0.69 O ATOM 389 CB LEU A 23 0.756 0.587 -2.281 1.00 0.53 C ATOM 390 CG LEU A 23 0.855 0.876 -0.774 1.00 0.50 C ATOM 391 CD1 LEU A 23 0.737 -0.405 0.033 1.00 0.58 C ATOM 392 CD2 LEU A 23 2.211 1.530 -0.463 1.00 0.54 C ATOM 0 H LEU A 23 -2.251 1.298 -1.804 1.00 0.51 H new ATOM 0 HA LEU A 23 -0.549 0.531 -3.945 1.00 0.57 H new ATOM 0 HB2 LEU A 23 1.272 -0.351 -2.485 1.00 0.53 H new ATOM 0 HB3 LEU A 23 1.294 1.370 -2.816 1.00 0.53 H new ATOM 0 HG LEU A 23 0.038 1.545 -0.502 1.00 0.50 H new ATOM 0 HD11 LEU A 23 0.810 -0.174 1.096 1.00 0.58 H new ATOM 0 HD12 LEU A 23 -0.225 -0.876 -0.171 1.00 0.58 H new ATOM 0 HD13 LEU A 23 1.541 -1.086 -0.246 1.00 0.58 H new ATOM 0 HD21 LEU A 23 2.280 1.734 0.605 1.00 0.54 H new ATOM 0 HD22 LEU A 23 3.016 0.856 -0.756 1.00 0.54 H new ATOM 0 HD23 LEU A 23 2.300 2.464 -1.018 1.00 0.54 H new ATOM 404 N ILE A 24 -0.867 -1.931 -3.049 1.00 0.67 N ATOM 405 CA ILE A 24 -1.457 -3.245 -2.895 1.00 0.73 C ATOM 406 C ILE A 24 -0.416 -4.086 -2.164 1.00 0.72 C ATOM 407 O ILE A 24 0.637 -4.384 -2.729 1.00 0.71 O ATOM 408 CB ILE A 24 -1.821 -3.862 -4.265 1.00 0.87 C ATOM 409 CG1 ILE A 24 -2.763 -2.952 -5.065 1.00 0.88 C ATOM 410 CG2 ILE A 24 -2.523 -5.214 -4.071 1.00 1.10 C ATOM 411 CD1 ILE A 24 -2.805 -3.295 -6.559 1.00 1.59 C ATOM 0 H ILE A 24 -0.011 -1.939 -3.603 1.00 0.67 H new ATOM 0 HA ILE A 24 -2.391 -3.197 -2.334 1.00 0.73 H new ATOM 0 HB ILE A 24 -0.888 -3.987 -4.814 1.00 0.87 H new ATOM 0 HG12 ILE A 24 -3.769 -3.028 -4.652 1.00 0.88 H new ATOM 0 HG13 ILE A 24 -2.447 -1.916 -4.945 1.00 0.88 H new ATOM 0 HG21 ILE A 24 -2.773 -5.637 -5.044 1.00 1.10 H new ATOM 0 HG22 ILE A 24 -1.859 -5.896 -3.539 1.00 1.10 H new ATOM 0 HG23 ILE A 24 -3.435 -5.071 -3.492 1.00 1.10 H new ATOM 0 HD11 ILE A 24 -3.489 -2.616 -7.069 1.00 1.59 H new ATOM 0 HD12 ILE A 24 -1.807 -3.192 -6.984 1.00 1.59 H new ATOM 0 HD13 ILE A 24 -3.150 -4.321 -6.687 1.00 1.59 H new ATOM 423 N LEU A 25 -0.689 -4.448 -0.908 1.00 0.79 N ATOM 424 CA LEU A 25 0.175 -5.315 -0.123 1.00 0.78 C ATOM 425 C LEU A 25 -0.593 -6.564 0.270 1.00 0.92 C ATOM 426 O LEU A 25 -1.273 -6.586 1.294 1.00 1.37 O ATOM 427 CB LEU A 25 0.721 -4.578 1.103 1.00 0.69 C ATOM 428 CG LEU A 25 1.868 -3.648 0.722 1.00 0.59 C ATOM 429 CD1 LEU A 25 2.153 -2.698 1.872 1.00 0.64 C ATOM 430 CD2 LEU A 25 3.127 -4.444 0.431 1.00 0.64 C ATOM 0 H LEU A 25 -1.524 -4.142 -0.409 1.00 0.79 H new ATOM 0 HA LEU A 25 1.035 -5.610 -0.724 1.00 0.78 H new ATOM 0 HB2 LEU A 25 -0.078 -4.002 1.570 1.00 0.69 H new ATOM 0 HB3 LEU A 25 1.066 -5.301 1.842 1.00 0.69 H new ATOM 0 HG LEU A 25 1.578 -3.092 -0.169 1.00 0.59 H new ATOM 0 HD11 LEU A 25 2.973 -2.033 1.600 1.00 0.64 H new ATOM 0 HD12 LEU A 25 1.262 -2.107 2.085 1.00 0.64 H new ATOM 0 HD13 LEU A 25 2.429 -3.271 2.757 1.00 0.64 H new ATOM 0 HD21 LEU A 25 3.934 -3.763 0.161 1.00 0.64 H new ATOM 0 HD22 LEU A 25 3.412 -5.011 1.317 1.00 0.64 H new ATOM 0 HD23 LEU A 25 2.941 -5.131 -0.395 1.00 0.64 H new ATOM 442 N HIS A 26 -0.457 -7.611 -0.541 1.00 0.75 N ATOM 443 CA HIS A 26 -1.121 -8.892 -0.344 1.00 0.81 C ATOM 444 C HIS A 26 -2.622 -8.781 -0.638 1.00 0.93 C ATOM 445 O HIS A 26 -3.413 -8.778 0.297 1.00 1.47 O ATOM 446 CB HIS A 26 -0.882 -9.460 1.074 1.00 0.83 C ATOM 447 CG HIS A 26 0.536 -9.376 1.582 1.00 1.07 C ATOM 448 ND1 HIS A 26 1.532 -10.307 1.385 1.00 1.70 N ATOM 449 CD2 HIS A 26 1.042 -8.389 2.386 1.00 1.38 C ATOM 450 CE1 HIS A 26 2.622 -9.875 2.045 1.00 2.25 C ATOM 451 NE2 HIS A 26 2.366 -8.714 2.668 1.00 2.03 N ATOM 0 H HIS A 26 0.133 -7.589 -1.373 1.00 0.75 H new ATOM 0 HA HIS A 26 -0.679 -9.593 -1.052 1.00 0.81 H new ATOM 0 HB2 HIS A 26 -1.530 -8.930 1.772 1.00 0.83 H new ATOM 0 HB3 HIS A 26 -1.190 -10.505 1.083 1.00 0.83 H new ATOM 0 HD2 HIS A 26 0.510 -7.517 2.737 1.00 1.38 H new ATOM 0 HE1 HIS A 26 3.571 -10.391 2.070 1.00 2.25 H new ATOM 0 HE2 HIS A 26 3.016 -8.174 3.238 1.00 2.03 H new ATOM 459 N HIS A 27 -3.025 -8.804 -1.920 1.00 0.80 N ATOM 460 CA HIS A 27 -4.410 -8.686 -2.401 1.00 0.86 C ATOM 461 C HIS A 27 -5.309 -7.781 -1.544 1.00 0.80 C ATOM 462 O HIS A 27 -6.502 -8.025 -1.383 1.00 0.88 O ATOM 463 CB HIS A 27 -5.015 -10.103 -2.523 1.00 1.00 C ATOM 464 CG HIS A 27 -5.306 -10.805 -1.210 1.00 2.28 C ATOM 465 ND1 HIS A 27 -4.398 -11.490 -0.430 1.00 2.71 N ATOM 466 CD2 HIS A 27 -6.520 -10.870 -0.575 1.00 4.06 C ATOM 467 CE1 HIS A 27 -5.052 -11.939 0.655 1.00 3.93 C ATOM 468 NE2 HIS A 27 -6.345 -11.585 0.619 1.00 4.84 N ATOM 0 H HIS A 27 -2.360 -8.911 -2.686 1.00 0.80 H new ATOM 0 HA HIS A 27 -4.368 -8.194 -3.373 1.00 0.86 H new ATOM 0 HB2 HIS A 27 -5.942 -10.035 -3.092 1.00 1.00 H new ATOM 0 HB3 HIS A 27 -4.330 -10.723 -3.102 1.00 1.00 H new ATOM 0 HD2 HIS A 27 -7.447 -10.446 -0.931 1.00 4.06 H new ATOM 0 HE1 HIS A 27 -4.596 -12.510 1.451 1.00 3.93 H new ATOM 0 HE2 HIS A 27 -7.057 -11.794 1.319 1.00 4.84 H new ATOM 476 N LYS A 28 -4.741 -6.691 -1.027 1.00 0.74 N ATOM 477 CA LYS A 28 -5.422 -5.740 -0.168 1.00 0.69 C ATOM 478 C LYS A 28 -4.916 -4.359 -0.524 1.00 0.64 C ATOM 479 O LYS A 28 -3.778 -4.241 -0.974 1.00 0.75 O ATOM 480 CB LYS A 28 -5.096 -6.051 1.289 1.00 0.74 C ATOM 481 CG LYS A 28 -6.123 -6.988 1.925 1.00 0.98 C ATOM 482 CD LYS A 28 -5.397 -8.064 2.727 1.00 1.19 C ATOM 483 CE LYS A 28 -6.343 -8.665 3.755 1.00 1.48 C ATOM 484 NZ LYS A 28 -5.617 -9.624 4.607 1.00 2.30 N ATOM 0 H LYS A 28 -3.767 -6.444 -1.203 1.00 0.74 H new ATOM 0 HA LYS A 28 -6.502 -5.797 -0.304 1.00 0.69 H new ATOM 0 HB2 LYS A 28 -4.107 -6.505 1.349 1.00 0.74 H new ATOM 0 HB3 LYS A 28 -5.055 -5.121 1.856 1.00 0.74 H new ATOM 0 HG2 LYS A 28 -6.793 -6.425 2.574 1.00 0.98 H new ATOM 0 HG3 LYS A 28 -6.740 -7.448 1.153 1.00 0.98 H new ATOM 0 HD2 LYS A 28 -5.029 -8.843 2.059 1.00 1.19 H new ATOM 0 HD3 LYS A 28 -4.528 -7.635 3.226 1.00 1.19 H new ATOM 0 HE2 LYS A 28 -6.776 -7.875 4.369 1.00 1.48 H new ATOM 0 HE3 LYS A 28 -7.170 -9.166 3.252 1.00 1.48 H new ATOM 0 HZ1 LYS A 28 -6.270 -10.030 5.307 1.00 2.30 H new ATOM 0 HZ2 LYS A 28 -5.225 -10.385 4.017 1.00 2.30 H new ATOM 0 HZ3 LYS A 28 -4.843 -9.134 5.099 1.00 2.30 H new ATOM 498 N VAL A 29 -5.715 -3.324 -0.284 1.00 0.55 N ATOM 499 CA VAL A 29 -5.443 -1.968 -0.665 1.00 0.53 C ATOM 500 C VAL A 29 -5.193 -1.209 0.622 1.00 0.54 C ATOM 501 O VAL A 29 -5.964 -1.312 1.578 1.00 0.57 O ATOM 502 CB VAL A 29 -6.667 -1.470 -1.440 1.00 0.46 C ATOM 503 CG1 VAL A 29 -6.726 0.042 -1.586 1.00 0.67 C ATOM 504 CG2 VAL A 29 -6.659 -2.102 -2.821 1.00 0.55 C ATOM 0 H VAL A 29 -6.605 -3.426 0.203 1.00 0.55 H new ATOM 0 HA VAL A 29 -4.573 -1.842 -1.309 1.00 0.53 H new ATOM 0 HB VAL A 29 -7.547 -1.761 -0.866 1.00 0.46 H new ATOM 0 HG11 VAL A 29 -7.620 0.319 -2.145 1.00 0.67 H new ATOM 0 HG12 VAL A 29 -6.759 0.502 -0.598 1.00 0.67 H new ATOM 0 HG13 VAL A 29 -5.842 0.391 -2.119 1.00 0.67 H new ATOM 0 HG21 VAL A 29 -7.526 -1.756 -3.384 1.00 0.55 H new ATOM 0 HG22 VAL A 29 -5.747 -1.817 -3.346 1.00 0.55 H new ATOM 0 HG23 VAL A 29 -6.698 -3.187 -2.725 1.00 0.55 H new ATOM 514 N TYR A 30 -4.090 -0.470 0.650 1.00 0.61 N ATOM 515 CA TYR A 30 -3.635 0.258 1.793 1.00 0.61 C ATOM 516 C TYR A 30 -3.497 1.714 1.402 1.00 0.62 C ATOM 517 O TYR A 30 -3.366 2.021 0.218 1.00 0.71 O ATOM 518 CB TYR A 30 -2.274 -0.293 2.178 1.00 0.65 C ATOM 519 CG TYR A 30 -2.285 -1.701 2.722 1.00 0.52 C ATOM 520 CD1 TYR A 30 -2.515 -2.767 1.842 1.00 1.86 C ATOM 521 CD2 TYR A 30 -2.056 -1.955 4.087 1.00 1.85 C ATOM 522 CE1 TYR A 30 -2.498 -4.081 2.311 1.00 2.03 C ATOM 523 CE2 TYR A 30 -2.008 -3.280 4.555 1.00 1.70 C ATOM 524 CZ TYR A 30 -2.187 -4.356 3.658 1.00 0.64 C ATOM 525 OH TYR A 30 -2.059 -5.648 4.073 1.00 0.90 O ATOM 0 H TYR A 30 -3.477 -0.368 -0.159 1.00 0.61 H new ATOM 0 HA TYR A 30 -4.330 0.165 2.628 1.00 0.61 H new ATOM 0 HB2 TYR A 30 -1.626 -0.263 1.302 1.00 0.65 H new ATOM 0 HB3 TYR A 30 -1.831 0.365 2.925 1.00 0.65 H new ATOM 0 HD1 TYR A 30 -2.706 -2.571 0.797 1.00 1.86 H new ATOM 0 HD2 TYR A 30 -1.917 -1.133 4.774 1.00 1.85 H new ATOM 0 HE1 TYR A 30 -2.725 -4.894 1.637 1.00 2.03 H new ATOM 0 HE2 TYR A 30 -1.834 -3.475 5.603 1.00 1.70 H new ATOM 0 HH TYR A 30 -1.785 -6.209 3.317 1.00 0.90 H new ATOM 535 N ASP A 31 -3.472 2.592 2.401 1.00 0.57 N ATOM 536 CA ASP A 31 -3.309 4.016 2.214 1.00 0.53 C ATOM 537 C ASP A 31 -2.244 4.470 3.186 1.00 0.48 C ATOM 538 O ASP A 31 -2.487 4.612 4.384 1.00 0.67 O ATOM 539 CB ASP A 31 -4.626 4.753 2.434 1.00 0.57 C ATOM 540 CG ASP A 31 -4.525 6.203 1.965 1.00 0.55 C ATOM 541 OD1 ASP A 31 -3.390 6.731 1.951 1.00 1.41 O ATOM 542 OD2 ASP A 31 -5.572 6.743 1.543 1.00 1.81 O ATOM 0 H ASP A 31 -3.567 2.320 3.379 1.00 0.57 H new ATOM 0 HA ASP A 31 -3.006 4.241 1.191 1.00 0.53 H new ATOM 0 HB2 ASP A 31 -5.425 4.247 1.893 1.00 0.57 H new ATOM 0 HB3 ASP A 31 -4.890 4.726 3.491 1.00 0.57 H new ATOM 547 N LEU A 32 -1.024 4.606 2.679 1.00 0.34 N ATOM 548 CA LEU A 32 0.107 4.997 3.491 1.00 0.35 C ATOM 549 C LEU A 32 0.352 6.491 3.329 1.00 0.31 C ATOM 550 O LEU A 32 1.421 6.960 3.694 1.00 0.40 O ATOM 551 CB LEU A 32 1.355 4.181 3.129 1.00 0.51 C ATOM 552 CG LEU A 32 1.104 2.689 2.863 1.00 0.46 C ATOM 553 CD1 LEU A 32 2.451 1.987 2.793 1.00 0.52 C ATOM 554 CD2 LEU A 32 0.287 1.986 3.944 1.00 0.64 C ATOM 0 H LEU A 32 -0.798 4.448 1.697 1.00 0.34 H new ATOM 0 HA LEU A 32 -0.116 4.790 4.538 1.00 0.35 H new ATOM 0 HB2 LEU A 32 1.813 4.620 2.243 1.00 0.51 H new ATOM 0 HB3 LEU A 32 2.078 4.273 3.940 1.00 0.51 H new ATOM 0 HG LEU A 32 0.533 2.635 1.936 1.00 0.46 H new ATOM 0 HD11 LEU A 32 2.298 0.924 2.605 1.00 0.52 H new ATOM 0 HD12 LEU A 32 3.044 2.417 1.986 1.00 0.52 H new ATOM 0 HD13 LEU A 32 2.978 2.116 3.738 1.00 0.52 H new ATOM 0 HD21 LEU A 32 0.157 0.937 3.677 1.00 0.64 H new ATOM 0 HD22 LEU A 32 0.810 2.056 4.898 1.00 0.64 H new ATOM 0 HD23 LEU A 32 -0.690 2.463 4.030 1.00 0.64 H new ATOM 566 N THR A 33 -0.595 7.261 2.785 1.00 0.27 N ATOM 567 CA THR A 33 -0.384 8.691 2.573 1.00 0.23 C ATOM 568 C THR A 33 0.045 9.400 3.838 1.00 0.28 C ATOM 569 O THR A 33 1.006 10.166 3.824 1.00 0.39 O ATOM 570 CB THR A 33 -1.578 9.366 1.911 1.00 0.39 C ATOM 571 OG1 THR A 33 -1.064 10.275 0.964 1.00 1.32 O ATOM 572 CG2 THR A 33 -2.469 10.119 2.873 1.00 0.88 C ATOM 0 H THR A 33 -1.508 6.919 2.486 1.00 0.27 H new ATOM 0 HA THR A 33 0.445 8.777 1.870 1.00 0.23 H new ATOM 0 HB THR A 33 -2.200 8.588 1.467 1.00 0.39 H new ATOM 0 HG1 THR A 33 -0.929 11.148 1.388 1.00 1.32 H new ATOM 0 HG21 THR A 33 -3.296 10.571 2.325 1.00 0.88 H new ATOM 0 HG22 THR A 33 -2.863 9.430 3.620 1.00 0.88 H new ATOM 0 HG23 THR A 33 -1.892 10.900 3.368 1.00 0.88 H new ATOM 580 N LYS A 34 -0.660 9.163 4.944 1.00 0.37 N ATOM 581 CA LYS A 34 -0.350 9.898 6.153 1.00 0.46 C ATOM 582 C LYS A 34 0.851 9.286 6.856 1.00 0.47 C ATOM 583 O LYS A 34 1.283 9.795 7.883 1.00 0.57 O ATOM 584 CB LYS A 34 -1.580 9.965 7.068 1.00 0.62 C ATOM 585 CG LYS A 34 -1.777 11.407 7.550 1.00 1.37 C ATOM 586 CD LYS A 34 -1.908 11.466 9.079 1.00 1.44 C ATOM 587 CE LYS A 34 -1.773 12.892 9.622 1.00 2.46 C ATOM 588 NZ LYS A 34 -0.409 13.432 9.415 1.00 3.69 N ATOM 0 H LYS A 34 -1.423 8.490 5.022 1.00 0.37 H new ATOM 0 HA LYS A 34 -0.084 10.921 5.888 1.00 0.46 H new ATOM 0 HB2 LYS A 34 -2.466 9.625 6.531 1.00 0.62 H new ATOM 0 HB3 LYS A 34 -1.449 9.299 7.921 1.00 0.62 H new ATOM 0 HG2 LYS A 34 -0.934 12.019 7.230 1.00 1.37 H new ATOM 0 HG3 LYS A 34 -2.670 11.829 7.089 1.00 1.37 H new ATOM 0 HD2 LYS A 34 -2.875 11.058 9.374 1.00 1.44 H new ATOM 0 HD3 LYS A 34 -1.144 10.834 9.531 1.00 1.44 H new ATOM 0 HE2 LYS A 34 -2.499 13.539 9.129 1.00 2.46 H new ATOM 0 HE3 LYS A 34 -2.010 12.900 10.686 1.00 2.46 H new ATOM 0 HZ1 LYS A 34 -0.271 14.267 10.019 1.00 3.69 H new ATOM 0 HZ2 LYS A 34 0.293 12.706 9.663 1.00 3.69 H new ATOM 0 HZ3 LYS A 34 -0.290 13.702 8.418 1.00 3.69 H new ATOM 602 N PHE A 35 1.367 8.195 6.297 1.00 0.40 N ATOM 603 CA PHE A 35 2.458 7.419 6.814 1.00 0.41 C ATOM 604 C PHE A 35 3.692 7.560 5.945 1.00 0.39 C ATOM 605 O PHE A 35 4.738 7.076 6.328 1.00 0.45 O ATOM 606 CB PHE A 35 2.006 5.971 6.838 1.00 0.36 C ATOM 607 CG PHE A 35 2.935 5.044 7.584 1.00 0.35 C ATOM 608 CD1 PHE A 35 3.424 5.395 8.856 1.00 1.54 C ATOM 609 CD2 PHE A 35 3.335 3.840 6.982 1.00 1.27 C ATOM 610 CE1 PHE A 35 4.341 4.562 9.509 1.00 1.57 C ATOM 611 CE2 PHE A 35 4.253 3.010 7.634 1.00 1.26 C ATOM 612 CZ PHE A 35 4.778 3.386 8.884 1.00 0.45 C ATOM 0 H PHE A 35 1.004 7.819 5.421 1.00 0.40 H new ATOM 0 HA PHE A 35 2.723 7.768 7.812 1.00 0.41 H new ATOM 0 HB2 PHE A 35 1.017 5.919 7.293 1.00 0.36 H new ATOM 0 HB3 PHE A 35 1.905 5.617 5.812 1.00 0.36 H new ATOM 0 HD1 PHE A 35 3.092 6.307 9.329 1.00 1.54 H new ATOM 0 HD2 PHE A 35 2.936 3.556 6.020 1.00 1.27 H new ATOM 0 HE1 PHE A 35 4.710 4.825 10.490 1.00 1.57 H new ATOM 0 HE2 PHE A 35 4.559 2.080 7.178 1.00 1.26 H new ATOM 0 HZ PHE A 35 5.521 2.766 9.364 1.00 0.45 H new ATOM 622 N LEU A 36 3.597 8.225 4.796 1.00 0.38 N ATOM 623 CA LEU A 36 4.706 8.454 3.886 1.00 0.54 C ATOM 624 C LEU A 36 5.912 8.999 4.641 1.00 0.77 C ATOM 625 O LEU A 36 6.854 8.264 4.924 1.00 0.81 O ATOM 626 CB LEU A 36 4.225 9.458 2.806 1.00 0.49 C ATOM 627 CG LEU A 36 3.501 8.911 1.575 1.00 0.54 C ATOM 628 CD1 LEU A 36 3.341 10.034 0.543 1.00 1.06 C ATOM 629 CD2 LEU A 36 4.278 7.751 0.998 1.00 0.74 C ATOM 0 H LEU A 36 2.720 8.629 4.467 1.00 0.38 H new ATOM 0 HA LEU A 36 5.017 7.520 3.417 1.00 0.54 H new ATOM 0 HB2 LEU A 36 3.561 10.174 3.291 1.00 0.49 H new ATOM 0 HB3 LEU A 36 5.096 10.015 2.459 1.00 0.49 H new ATOM 0 HG LEU A 36 2.511 8.550 1.855 1.00 0.54 H new ATOM 0 HD11 LEU A 36 2.825 9.649 -0.337 1.00 1.06 H new ATOM 0 HD12 LEU A 36 2.760 10.847 0.977 1.00 1.06 H new ATOM 0 HD13 LEU A 36 4.324 10.405 0.254 1.00 1.06 H new ATOM 0 HD21 LEU A 36 3.758 7.365 0.121 1.00 0.74 H new ATOM 0 HD22 LEU A 36 5.274 8.087 0.710 1.00 0.74 H new ATOM 0 HD23 LEU A 36 4.363 6.962 1.746 1.00 0.74 H new ATOM 641 N GLU A 37 5.904 10.289 4.963 1.00 1.16 N ATOM 642 CA GLU A 37 7.020 10.897 5.677 1.00 1.48 C ATOM 643 C GLU A 37 7.050 10.429 7.140 1.00 1.45 C ATOM 644 O GLU A 37 7.992 10.727 7.868 1.00 2.02 O ATOM 645 CB GLU A 37 6.912 12.423 5.578 1.00 1.77 C ATOM 646 CG GLU A 37 7.057 12.927 4.130 1.00 2.27 C ATOM 647 CD GLU A 37 8.293 13.818 3.965 1.00 3.26 C ATOM 648 OE1 GLU A 37 8.281 14.922 4.551 1.00 3.18 O ATOM 649 OE2 GLU A 37 9.239 13.384 3.272 1.00 4.83 O ATOM 0 H GLU A 37 5.142 10.930 4.742 1.00 1.16 H new ATOM 0 HA GLU A 37 7.958 10.583 5.220 1.00 1.48 H new ATOM 0 HB2 GLU A 37 5.950 12.743 5.977 1.00 1.77 H new ATOM 0 HB3 GLU A 37 7.683 12.880 6.198 1.00 1.77 H new ATOM 0 HG2 GLU A 37 7.128 12.076 3.453 1.00 2.27 H new ATOM 0 HG3 GLU A 37 6.165 13.485 3.847 1.00 2.27 H new ATOM 656 N GLU A 38 6.033 9.681 7.576 1.00 1.02 N ATOM 657 CA GLU A 38 5.927 9.134 8.921 1.00 1.07 C ATOM 658 C GLU A 38 6.400 7.669 8.988 1.00 0.84 C ATOM 659 O GLU A 38 6.335 7.070 10.062 1.00 0.91 O ATOM 660 CB GLU A 38 4.472 9.301 9.409 1.00 1.29 C ATOM 661 CG GLU A 38 4.244 10.601 10.199 1.00 2.07 C ATOM 662 CD GLU A 38 3.160 10.452 11.276 1.00 2.28 C ATOM 663 OE1 GLU A 38 3.425 9.704 12.244 1.00 2.60 O ATOM 664 OE2 GLU A 38 2.099 11.111 11.138 1.00 3.21 O ATOM 0 H GLU A 38 5.241 9.435 6.982 1.00 1.02 H new ATOM 0 HA GLU A 38 6.591 9.685 9.587 1.00 1.07 H new ATOM 0 HB2 GLU A 38 3.803 9.284 8.549 1.00 1.29 H new ATOM 0 HB3 GLU A 38 4.206 8.450 10.037 1.00 1.29 H new ATOM 0 HG2 GLU A 38 5.179 10.905 10.669 1.00 2.07 H new ATOM 0 HG3 GLU A 38 3.960 11.396 9.510 1.00 2.07 H new ATOM 671 N HIS A 39 6.882 7.075 7.884 1.00 0.68 N ATOM 672 CA HIS A 39 7.285 5.676 7.836 1.00 0.54 C ATOM 673 C HIS A 39 8.772 5.599 8.137 1.00 0.67 C ATOM 674 O HIS A 39 9.564 6.260 7.465 1.00 1.14 O ATOM 675 CB HIS A 39 6.941 5.039 6.485 1.00 0.63 C ATOM 676 CG HIS A 39 7.657 3.748 6.141 1.00 0.40 C ATOM 677 ND1 HIS A 39 8.586 3.670 5.149 1.00 0.49 N ATOM 678 CD2 HIS A 39 7.426 2.470 6.588 1.00 0.43 C ATOM 679 CE1 HIS A 39 8.910 2.385 4.963 1.00 0.52 C ATOM 680 NE2 HIS A 39 8.211 1.606 5.805 1.00 0.33 N ATOM 0 H HIS A 39 7.001 7.564 6.997 1.00 0.68 H new ATOM 0 HA HIS A 39 6.735 5.107 8.585 1.00 0.54 H new ATOM 0 HB2 HIS A 39 5.868 4.850 6.461 1.00 0.63 H new ATOM 0 HB3 HIS A 39 7.154 5.766 5.701 1.00 0.63 H new ATOM 0 HD1 HIS A 39 8.972 4.461 4.633 1.00 0.49 H new ATOM 0 HD2 HIS A 39 6.764 2.182 7.392 1.00 0.43 H new ATOM 0 HE1 HIS A 39 9.629 2.026 4.241 1.00 0.52 H new ATOM 688 N PRO A 40 9.163 4.799 9.135 1.00 0.61 N ATOM 689 CA PRO A 40 10.550 4.625 9.492 1.00 0.73 C ATOM 690 C PRO A 40 11.243 3.844 8.377 1.00 1.25 C ATOM 691 O PRO A 40 11.075 2.637 8.243 1.00 2.28 O ATOM 692 CB PRO A 40 10.531 3.920 10.850 1.00 0.81 C ATOM 693 CG PRO A 40 9.215 3.142 10.849 1.00 1.17 C ATOM 694 CD PRO A 40 8.299 3.955 9.941 1.00 1.03 C ATOM 0 HA PRO A 40 11.116 5.551 9.590 1.00 0.73 H new ATOM 0 HB2 PRO A 40 11.387 3.255 10.966 1.00 0.81 H new ATOM 0 HB3 PRO A 40 10.570 4.636 11.671 1.00 0.81 H new ATOM 0 HG2 PRO A 40 9.352 2.129 10.472 1.00 1.17 H new ATOM 0 HG3 PRO A 40 8.803 3.055 11.855 1.00 1.17 H new ATOM 0 HD2 PRO A 40 7.697 3.301 9.310 1.00 1.03 H new ATOM 0 HD3 PRO A 40 7.606 4.557 10.528 1.00 1.03 H new ATOM 702 N GLY A 41 11.983 4.563 7.535 1.00 0.88 N ATOM 703 CA GLY A 41 12.719 3.994 6.424 1.00 1.39 C ATOM 704 C GLY A 41 12.705 4.973 5.260 1.00 0.94 C ATOM 705 O GLY A 41 13.655 5.730 5.086 1.00 0.89 O ATOM 0 H GLY A 41 12.085 5.575 7.613 1.00 0.88 H new ATOM 0 HA2 GLY A 41 13.745 3.781 6.723 1.00 1.39 H new ATOM 0 HA3 GLY A 41 12.272 3.047 6.123 1.00 1.39 H new ATOM 709 N GLY A 42 11.638 4.970 4.458 1.00 0.93 N ATOM 710 CA GLY A 42 11.509 5.910 3.352 1.00 0.89 C ATOM 711 C GLY A 42 10.056 6.137 2.944 1.00 0.90 C ATOM 712 O GLY A 42 9.284 5.193 2.854 1.00 1.65 O ATOM 0 H GLY A 42 10.853 4.326 4.557 1.00 0.93 H new ATOM 0 HA2 GLY A 42 11.957 6.863 3.635 1.00 0.89 H new ATOM 0 HA3 GLY A 42 12.070 5.537 2.495 1.00 0.89 H new ATOM 716 N GLU A 43 9.685 7.372 2.629 1.00 0.58 N ATOM 717 CA GLU A 43 8.366 7.729 2.124 1.00 0.53 C ATOM 718 C GLU A 43 8.269 7.468 0.626 1.00 0.57 C ATOM 719 O GLU A 43 7.296 6.940 0.104 1.00 0.58 O ATOM 720 CB GLU A 43 8.154 9.215 2.441 1.00 0.64 C ATOM 721 CG GLU A 43 8.755 10.274 1.501 1.00 1.32 C ATOM 722 CD GLU A 43 7.867 10.619 0.293 1.00 2.89 C ATOM 723 OE1 GLU A 43 6.732 10.098 0.219 1.00 4.19 O ATOM 724 OE2 GLU A 43 8.333 11.411 -0.553 1.00 3.69 O ATOM 0 H GLU A 43 10.310 8.173 2.720 1.00 0.58 H new ATOM 0 HA GLU A 43 7.593 7.122 2.596 1.00 0.53 H new ATOM 0 HB2 GLU A 43 7.079 9.391 2.489 1.00 0.64 H new ATOM 0 HB3 GLU A 43 8.552 9.398 3.439 1.00 0.64 H new ATOM 0 HG2 GLU A 43 8.945 11.184 2.070 1.00 1.32 H new ATOM 0 HG3 GLU A 43 9.719 9.918 1.139 1.00 1.32 H new ATOM 731 N GLU A 44 9.353 7.802 -0.055 1.00 0.62 N ATOM 732 CA GLU A 44 9.398 7.763 -1.529 1.00 0.65 C ATOM 733 C GLU A 44 9.305 6.313 -1.965 1.00 0.58 C ATOM 734 O GLU A 44 8.705 5.995 -2.991 1.00 0.57 O ATOM 735 CB GLU A 44 10.680 8.370 -2.123 1.00 0.75 C ATOM 736 CG GLU A 44 10.720 8.334 -3.675 1.00 1.51 C ATOM 737 CD GLU A 44 10.518 9.682 -4.370 1.00 2.88 C ATOM 738 OE1 GLU A 44 11.542 10.348 -4.641 1.00 3.18 O ATOM 739 OE2 GLU A 44 9.347 9.976 -4.706 1.00 4.35 O ATOM 0 H GLU A 44 10.223 8.106 0.381 1.00 0.62 H new ATOM 0 HA GLU A 44 8.565 8.363 -1.895 1.00 0.65 H new ATOM 0 HB2 GLU A 44 10.772 9.403 -1.789 1.00 0.75 H new ATOM 0 HB3 GLU A 44 11.543 7.831 -1.732 1.00 0.75 H new ATOM 0 HG2 GLU A 44 11.681 7.924 -3.987 1.00 1.51 H new ATOM 0 HG3 GLU A 44 9.951 7.645 -4.025 1.00 1.51 H new ATOM 746 N VAL A 45 9.845 5.398 -1.160 1.00 0.57 N ATOM 747 CA VAL A 45 9.649 4.012 -1.499 1.00 0.57 C ATOM 748 C VAL A 45 8.169 3.694 -1.373 1.00 0.51 C ATOM 749 O VAL A 45 7.685 2.939 -2.220 1.00 0.56 O ATOM 750 CB VAL A 45 10.517 3.062 -0.680 1.00 0.64 C ATOM 751 CG1 VAL A 45 11.952 3.039 -1.204 1.00 1.17 C ATOM 752 CG2 VAL A 45 10.496 3.376 0.807 1.00 0.92 C ATOM 0 H VAL A 45 10.389 5.586 -0.318 1.00 0.57 H new ATOM 0 HA VAL A 45 9.973 3.855 -2.528 1.00 0.57 H new ATOM 0 HB VAL A 45 10.083 2.069 -0.800 1.00 0.64 H new ATOM 0 HG11 VAL A 45 12.548 2.354 -0.602 1.00 1.17 H new ATOM 0 HG12 VAL A 45 11.955 2.706 -2.242 1.00 1.17 H new ATOM 0 HG13 VAL A 45 12.378 4.040 -1.143 1.00 1.17 H new ATOM 0 HG21 VAL A 45 11.132 2.667 1.338 1.00 0.92 H new ATOM 0 HG22 VAL A 45 10.866 4.388 0.970 1.00 0.92 H new ATOM 0 HG23 VAL A 45 9.475 3.298 1.181 1.00 0.92 H new ATOM 762 N LEU A 46 7.399 4.298 -0.441 1.00 0.53 N ATOM 763 CA LEU A 46 5.989 3.968 -0.554 1.00 0.49 C ATOM 764 C LEU A 46 5.362 4.504 -1.865 1.00 0.48 C ATOM 765 O LEU A 46 4.358 3.960 -2.321 1.00 0.53 O ATOM 766 CB LEU A 46 5.274 4.486 0.682 1.00 0.51 C ATOM 767 CG LEU A 46 6.005 4.202 2.005 1.00 0.49 C ATOM 768 CD1 LEU A 46 5.063 4.361 3.196 1.00 0.59 C ATOM 769 CD2 LEU A 46 6.643 2.812 2.087 1.00 0.52 C ATOM 0 H LEU A 46 7.690 4.934 0.302 1.00 0.53 H new ATOM 0 HA LEU A 46 5.876 2.885 -0.607 1.00 0.49 H new ATOM 0 HB2 LEU A 46 5.135 5.562 0.582 1.00 0.51 H new ATOM 0 HB3 LEU A 46 4.281 4.039 0.726 1.00 0.51 H new ATOM 0 HG LEU A 46 6.809 4.938 2.037 1.00 0.49 H new ATOM 0 HD11 LEU A 46 5.605 4.155 4.119 1.00 0.59 H new ATOM 0 HD12 LEU A 46 4.678 5.380 3.222 1.00 0.59 H new ATOM 0 HD13 LEU A 46 4.233 3.662 3.099 1.00 0.59 H new ATOM 0 HD21 LEU A 46 7.137 2.695 3.051 1.00 0.52 H new ATOM 0 HD22 LEU A 46 5.871 2.050 1.980 1.00 0.52 H new ATOM 0 HD23 LEU A 46 7.376 2.700 1.288 1.00 0.52 H new ATOM 781 N ARG A 47 5.952 5.519 -2.518 1.00 0.48 N ATOM 782 CA ARG A 47 5.493 6.006 -3.823 1.00 0.54 C ATOM 783 C ARG A 47 5.983 5.128 -4.975 1.00 0.66 C ATOM 784 O ARG A 47 5.300 5.046 -5.992 1.00 0.77 O ATOM 785 CB ARG A 47 5.956 7.457 -4.059 1.00 0.58 C ATOM 786 CG ARG A 47 5.190 8.146 -5.208 1.00 1.22 C ATOM 787 CD ARG A 47 6.038 9.194 -5.949 1.00 1.79 C ATOM 788 NE ARG A 47 6.030 8.959 -7.405 1.00 2.97 N ATOM 789 CZ ARG A 47 6.768 8.042 -8.047 1.00 4.18 C ATOM 790 NH1 ARG A 47 7.636 7.284 -7.376 1.00 4.75 N ATOM 791 NH2 ARG A 47 6.636 7.885 -9.367 1.00 5.38 N ATOM 0 H ARG A 47 6.760 6.023 -2.153 1.00 0.48 H new ATOM 0 HA ARG A 47 4.404 5.965 -3.804 1.00 0.54 H new ATOM 0 HB2 ARG A 47 5.821 8.031 -3.142 1.00 0.58 H new ATOM 0 HB3 ARG A 47 7.022 7.462 -4.284 1.00 0.58 H new ATOM 0 HG2 ARG A 47 4.853 7.390 -5.918 1.00 1.22 H new ATOM 0 HG3 ARG A 47 4.298 8.626 -4.806 1.00 1.22 H new ATOM 0 HD2 ARG A 47 5.653 10.192 -5.738 1.00 1.79 H new ATOM 0 HD3 ARG A 47 7.063 9.163 -5.579 1.00 1.79 H new ATOM 0 HE ARG A 47 5.412 9.542 -7.970 1.00 2.97 H new ATOM 0 HH11 ARG A 47 7.742 7.400 -6.368 1.00 4.75 H new ATOM 0 HH12 ARG A 47 8.194 6.588 -7.871 1.00 4.75 H new ATOM 0 HH21 ARG A 47 5.974 8.462 -9.886 1.00 5.38 H new ATOM 0 HH22 ARG A 47 7.197 7.188 -9.856 1.00 5.38 H new ATOM 805 N GLU A 48 7.143 4.472 -4.879 1.00 0.64 N ATOM 806 CA GLU A 48 7.682 3.785 -6.058 1.00 0.69 C ATOM 807 C GLU A 48 6.832 2.581 -6.441 1.00 0.68 C ATOM 808 O GLU A 48 6.827 2.163 -7.595 1.00 0.77 O ATOM 809 CB GLU A 48 9.131 3.331 -5.829 1.00 0.75 C ATOM 810 CG GLU A 48 10.137 4.243 -6.543 1.00 0.84 C ATOM 811 CD GLU A 48 11.353 3.447 -7.023 1.00 0.91 C ATOM 812 OE1 GLU A 48 12.051 2.881 -6.153 1.00 1.98 O ATOM 813 OE2 GLU A 48 11.551 3.402 -8.258 1.00 1.81 O ATOM 0 H GLU A 48 7.709 4.402 -4.033 1.00 0.64 H new ATOM 0 HA GLU A 48 7.661 4.506 -6.876 1.00 0.69 H new ATOM 0 HB2 GLU A 48 9.344 3.323 -4.760 1.00 0.75 H new ATOM 0 HB3 GLU A 48 9.251 2.308 -6.186 1.00 0.75 H new ATOM 0 HG2 GLU A 48 9.656 4.727 -7.393 1.00 0.84 H new ATOM 0 HG3 GLU A 48 10.460 5.035 -5.867 1.00 0.84 H new ATOM 820 N GLN A 49 6.094 2.048 -5.474 1.00 0.63 N ATOM 821 CA GLN A 49 5.248 0.886 -5.651 1.00 0.63 C ATOM 822 C GLN A 49 3.782 1.269 -5.467 1.00 0.66 C ATOM 823 O GLN A 49 2.904 0.409 -5.384 1.00 0.67 O ATOM 824 CB GLN A 49 5.658 -0.135 -4.605 1.00 0.59 C ATOM 825 CG GLN A 49 7.165 -0.415 -4.573 1.00 0.47 C ATOM 826 CD GLN A 49 7.699 -0.959 -5.893 1.00 0.81 C ATOM 827 OE1 GLN A 49 6.962 -1.529 -6.684 1.00 1.62 O ATOM 828 NE2 GLN A 49 8.994 -0.813 -6.143 1.00 0.95 N ATOM 0 H GLN A 49 6.071 2.424 -4.526 1.00 0.63 H new ATOM 0 HA GLN A 49 5.362 0.476 -6.654 1.00 0.63 H new ATOM 0 HB2 GLN A 49 5.342 0.217 -3.623 1.00 0.59 H new ATOM 0 HB3 GLN A 49 5.128 -1.069 -4.794 1.00 0.59 H new ATOM 0 HG2 GLN A 49 7.694 0.505 -4.325 1.00 0.47 H new ATOM 0 HG3 GLN A 49 7.379 -1.130 -3.779 1.00 0.47 H new ATOM 0 HE21 GLN A 49 9.593 -0.334 -5.470 1.00 0.95 H new ATOM 0 HE22 GLN A 49 9.391 -1.180 -7.008 1.00 0.95 H new ATOM 837 N ALA A 50 3.518 2.570 -5.345 1.00 0.68 N ATOM 838 CA ALA A 50 2.169 3.064 -5.193 1.00 0.72 C ATOM 839 C ALA A 50 1.314 2.618 -6.370 1.00 0.70 C ATOM 840 O ALA A 50 1.811 2.394 -7.474 1.00 0.81 O ATOM 841 CB ALA A 50 2.159 4.579 -5.034 1.00 0.81 C ATOM 0 H ALA A 50 4.233 3.297 -5.350 1.00 0.68 H new ATOM 0 HA ALA A 50 1.740 2.642 -4.284 1.00 0.72 H new ATOM 0 HB1 ALA A 50 1.132 4.926 -4.921 1.00 0.81 H new ATOM 0 HB2 ALA A 50 2.735 4.856 -4.151 1.00 0.81 H new ATOM 0 HB3 ALA A 50 2.603 5.040 -5.916 1.00 0.81 H new ATOM 847 N GLY A 51 0.015 2.463 -6.114 1.00 0.63 N ATOM 848 CA GLY A 51 -0.938 2.035 -7.120 1.00 0.60 C ATOM 849 C GLY A 51 -0.578 0.664 -7.701 1.00 0.77 C ATOM 850 O GLY A 51 -1.073 0.299 -8.769 1.00 0.88 O ATOM 0 H GLY A 51 -0.400 2.633 -5.198 1.00 0.63 H new ATOM 0 HA2 GLY A 51 -1.935 1.993 -6.681 1.00 0.60 H new ATOM 0 HA3 GLY A 51 -0.974 2.771 -7.923 1.00 0.60 H new ATOM 854 N GLY A 52 0.301 -0.089 -7.035 1.00 0.83 N ATOM 855 CA GLY A 52 0.908 -1.287 -7.570 1.00 0.98 C ATOM 856 C GLY A 52 1.257 -2.228 -6.429 1.00 0.89 C ATOM 857 O GLY A 52 0.969 -1.961 -5.264 1.00 0.77 O ATOM 0 H GLY A 52 0.610 0.131 -6.088 1.00 0.83 H new ATOM 0 HA2 GLY A 52 0.224 -1.776 -8.263 1.00 0.98 H new ATOM 0 HA3 GLY A 52 1.805 -1.033 -8.134 1.00 0.98 H new ATOM 861 N ASP A 53 1.833 -3.368 -6.778 1.00 0.98 N ATOM 862 CA ASP A 53 2.160 -4.460 -5.900 1.00 0.91 C ATOM 863 C ASP A 53 3.475 -4.197 -5.173 1.00 0.83 C ATOM 864 O ASP A 53 4.533 -4.695 -5.543 1.00 1.10 O ATOM 865 CB ASP A 53 2.151 -5.798 -6.672 1.00 1.04 C ATOM 866 CG ASP A 53 2.335 -5.794 -8.202 1.00 1.81 C ATOM 867 OD1 ASP A 53 3.008 -4.887 -8.740 1.00 3.12 O ATOM 868 OD2 ASP A 53 1.722 -6.680 -8.834 1.00 2.74 O ATOM 0 H ASP A 53 2.098 -3.558 -7.745 1.00 0.98 H new ATOM 0 HA ASP A 53 1.394 -4.539 -5.129 1.00 0.91 H new ATOM 0 HB2 ASP A 53 2.938 -6.423 -6.250 1.00 1.04 H new ATOM 0 HB3 ASP A 53 1.203 -6.292 -6.459 1.00 1.04 H new ATOM 873 N ALA A 54 3.408 -3.470 -4.056 1.00 0.64 N ATOM 874 CA ALA A 54 4.594 -3.216 -3.250 1.00 0.59 C ATOM 875 C ALA A 54 4.997 -4.443 -2.430 1.00 0.54 C ATOM 876 O ALA A 54 5.973 -4.395 -1.685 1.00 0.54 O ATOM 877 CB ALA A 54 4.353 -2.012 -2.335 1.00 0.58 C ATOM 0 H ALA A 54 2.551 -3.052 -3.695 1.00 0.64 H new ATOM 0 HA ALA A 54 5.420 -2.994 -3.926 1.00 0.59 H new ATOM 0 HB1 ALA A 54 5.244 -1.827 -1.735 1.00 0.58 H new ATOM 0 HB2 ALA A 54 4.135 -1.133 -2.941 1.00 0.58 H new ATOM 0 HB3 ALA A 54 3.509 -2.218 -1.677 1.00 0.58 H new ATOM 883 N THR A 55 4.237 -5.536 -2.531 1.00 0.55 N ATOM 884 CA THR A 55 4.420 -6.723 -1.725 1.00 0.58 C ATOM 885 C THR A 55 5.807 -7.316 -1.920 1.00 0.57 C ATOM 886 O THR A 55 6.375 -7.844 -0.969 1.00 0.60 O ATOM 887 CB THR A 55 3.322 -7.730 -2.092 1.00 0.69 C ATOM 888 OG1 THR A 55 2.075 -7.095 -2.319 1.00 1.11 O ATOM 889 CG2 THR A 55 3.115 -8.684 -0.933 1.00 1.26 C ATOM 0 H THR A 55 3.464 -5.612 -3.192 1.00 0.55 H new ATOM 0 HA THR A 55 4.340 -6.465 -0.669 1.00 0.58 H new ATOM 0 HB THR A 55 3.645 -8.240 -2.999 1.00 0.69 H new ATOM 0 HG1 THR A 55 1.498 -7.686 -2.847 1.00 1.11 H new ATOM 0 HG21 THR A 55 2.336 -9.402 -1.188 1.00 1.26 H new ATOM 0 HG22 THR A 55 4.045 -9.215 -0.728 1.00 1.26 H new ATOM 0 HG23 THR A 55 2.815 -8.122 -0.048 1.00 1.26 H new ATOM 897 N GLU A 56 6.374 -7.181 -3.121 1.00 0.59 N ATOM 898 CA GLU A 56 7.736 -7.617 -3.379 1.00 0.62 C ATOM 899 C GLU A 56 8.707 -6.888 -2.456 1.00 0.58 C ATOM 900 O GLU A 56 9.590 -7.512 -1.885 1.00 0.69 O ATOM 901 CB GLU A 56 8.079 -7.409 -4.861 1.00 0.72 C ATOM 902 CG GLU A 56 8.062 -5.932 -5.292 1.00 2.39 C ATOM 903 CD GLU A 56 8.322 -5.774 -6.791 1.00 3.09 C ATOM 904 OE1 GLU A 56 7.659 -6.491 -7.572 1.00 3.34 O ATOM 905 OE2 GLU A 56 9.206 -4.953 -7.125 1.00 4.08 O ATOM 0 H GLU A 56 5.904 -6.771 -3.928 1.00 0.59 H new ATOM 0 HA GLU A 56 7.826 -8.682 -3.166 1.00 0.62 H new ATOM 0 HB2 GLU A 56 9.066 -7.826 -5.060 1.00 0.72 H new ATOM 0 HB3 GLU A 56 7.369 -7.966 -5.472 1.00 0.72 H new ATOM 0 HG2 GLU A 56 7.097 -5.492 -5.042 1.00 2.39 H new ATOM 0 HG3 GLU A 56 8.818 -5.381 -4.732 1.00 2.39 H new ATOM 912 N ASN A 57 8.518 -5.581 -2.260 1.00 0.59 N ATOM 913 CA ASN A 57 9.394 -4.785 -1.415 1.00 0.58 C ATOM 914 C ASN A 57 9.212 -5.202 0.030 1.00 0.50 C ATOM 915 O ASN A 57 10.179 -5.525 0.708 1.00 0.51 O ATOM 916 CB ASN A 57 9.090 -3.287 -1.559 1.00 0.65 C ATOM 917 CG ASN A 57 10.201 -2.575 -2.309 1.00 0.83 C ATOM 918 OD1 ASN A 57 11.173 -2.134 -1.710 1.00 2.03 O ATOM 919 ND2 ASN A 57 10.093 -2.459 -3.625 1.00 1.76 N ATOM 0 H ASN A 57 7.755 -5.052 -2.683 1.00 0.59 H new ATOM 0 HA ASN A 57 10.424 -4.956 -1.727 1.00 0.58 H new ATOM 0 HB2 ASN A 57 8.146 -3.153 -2.087 1.00 0.65 H new ATOM 0 HB3 ASN A 57 8.969 -2.841 -0.572 1.00 0.65 H new ATOM 0 HD21 ASN A 57 10.828 -1.995 -4.158 1.00 1.76 H new ATOM 0 HD22 ASN A 57 9.274 -2.834 -4.105 1.00 1.76 H new ATOM 926 N PHE A 58 7.970 -5.180 0.512 1.00 0.48 N ATOM 927 CA PHE A 58 7.680 -5.552 1.895 1.00 0.44 C ATOM 928 C PHE A 58 8.310 -6.908 2.267 1.00 0.42 C ATOM 929 O PHE A 58 8.856 -7.044 3.365 1.00 0.42 O ATOM 930 CB PHE A 58 6.163 -5.507 2.121 1.00 0.54 C ATOM 931 CG PHE A 58 5.685 -6.294 3.324 1.00 0.89 C ATOM 932 CD1 PHE A 58 5.385 -7.657 3.163 1.00 2.38 C ATOM 933 CD2 PHE A 58 5.580 -5.697 4.595 1.00 1.38 C ATOM 934 CE1 PHE A 58 5.015 -8.436 4.270 1.00 3.02 C ATOM 935 CE2 PHE A 58 5.186 -6.473 5.701 1.00 1.70 C ATOM 936 CZ PHE A 58 4.916 -7.845 5.537 1.00 2.28 C ATOM 0 H PHE A 58 7.151 -4.909 -0.033 1.00 0.48 H new ATOM 0 HA PHE A 58 8.141 -4.831 2.570 1.00 0.44 H new ATOM 0 HB2 PHE A 58 5.856 -4.468 2.237 1.00 0.54 H new ATOM 0 HB3 PHE A 58 5.664 -5.889 1.231 1.00 0.54 H new ATOM 0 HD1 PHE A 58 5.439 -8.107 2.183 1.00 2.38 H new ATOM 0 HD2 PHE A 58 5.801 -4.647 4.721 1.00 1.38 H new ATOM 0 HE1 PHE A 58 4.807 -9.488 4.146 1.00 3.02 H new ATOM 0 HE2 PHE A 58 5.091 -6.016 6.675 1.00 1.70 H new ATOM 0 HZ PHE A 58 4.632 -8.444 6.390 1.00 2.28 H new ATOM 946 N GLU A 59 8.271 -7.887 1.359 1.00 0.50 N ATOM 947 CA GLU A 59 8.848 -9.208 1.567 1.00 0.59 C ATOM 948 C GLU A 59 10.376 -9.157 1.562 1.00 0.59 C ATOM 949 O GLU A 59 10.993 -9.641 2.505 1.00 0.69 O ATOM 950 CB GLU A 59 8.340 -10.155 0.471 1.00 0.78 C ATOM 951 CG GLU A 59 7.018 -10.824 0.871 1.00 1.05 C ATOM 952 CD GLU A 59 7.234 -12.036 1.781 1.00 1.22 C ATOM 953 OE1 GLU A 59 7.795 -13.036 1.282 1.00 2.02 O ATOM 954 OE2 GLU A 59 6.802 -11.957 2.953 1.00 1.92 O ATOM 0 H GLU A 59 7.830 -7.777 0.446 1.00 0.50 H new ATOM 0 HA GLU A 59 8.538 -9.576 2.545 1.00 0.59 H new ATOM 0 HB2 GLU A 59 8.201 -9.598 -0.456 1.00 0.78 H new ATOM 0 HB3 GLU A 59 9.091 -10.920 0.274 1.00 0.78 H new ATOM 0 HG2 GLU A 59 6.385 -10.098 1.381 1.00 1.05 H new ATOM 0 HG3 GLU A 59 6.485 -11.137 -0.027 1.00 1.05 H new ATOM 961 N ASP A 60 10.992 -8.579 0.524 1.00 0.59 N ATOM 962 CA ASP A 60 12.453 -8.572 0.368 1.00 0.67 C ATOM 963 C ASP A 60 13.109 -7.834 1.536 1.00 0.70 C ATOM 964 O ASP A 60 14.216 -8.158 1.961 1.00 0.96 O ATOM 965 CB ASP A 60 12.853 -7.889 -0.959 1.00 0.77 C ATOM 966 CG ASP A 60 13.869 -8.675 -1.793 1.00 1.17 C ATOM 967 OD1 ASP A 60 14.513 -9.596 -1.245 1.00 2.46 O ATOM 968 OD2 ASP A 60 13.985 -8.341 -2.994 1.00 1.81 O ATOM 0 H ASP A 60 10.495 -8.104 -0.229 1.00 0.59 H new ATOM 0 HA ASP A 60 12.798 -9.606 0.356 1.00 0.67 H new ATOM 0 HB2 ASP A 60 11.956 -7.730 -1.557 1.00 0.77 H new ATOM 0 HB3 ASP A 60 13.267 -6.905 -0.737 1.00 0.77 H new ATOM 973 N VAL A 61 12.409 -6.830 2.070 1.00 0.61 N ATOM 974 CA VAL A 61 12.836 -6.087 3.242 1.00 0.80 C ATOM 975 C VAL A 61 12.844 -7.010 4.456 1.00 0.66 C ATOM 976 O VAL A 61 13.768 -6.938 5.264 1.00 0.96 O ATOM 977 CB VAL A 61 11.918 -4.868 3.442 1.00 1.05 C ATOM 978 CG1 VAL A 61 12.109 -4.221 4.818 1.00 1.64 C ATOM 979 CG2 VAL A 61 12.212 -3.807 2.375 1.00 2.08 C ATOM 0 H VAL A 61 11.518 -6.511 1.689 1.00 0.61 H new ATOM 0 HA VAL A 61 13.851 -5.714 3.106 1.00 0.80 H new ATOM 0 HB VAL A 61 10.893 -5.230 3.361 1.00 1.05 H new ATOM 0 HG11 VAL A 61 11.441 -3.365 4.914 1.00 1.64 H new ATOM 0 HG12 VAL A 61 11.881 -4.948 5.597 1.00 1.64 H new ATOM 0 HG13 VAL A 61 13.142 -3.888 4.923 1.00 1.64 H new ATOM 0 HG21 VAL A 61 11.557 -2.949 2.525 1.00 2.08 H new ATOM 0 HG22 VAL A 61 13.251 -3.489 2.455 1.00 2.08 H new ATOM 0 HG23 VAL A 61 12.037 -4.228 1.385 1.00 2.08 H new ATOM 989 N GLY A 62 11.837 -7.875 4.608 1.00 0.48 N ATOM 990 CA GLY A 62 11.836 -8.807 5.722 1.00 0.80 C ATOM 991 C GLY A 62 11.333 -8.074 6.955 1.00 1.02 C ATOM 992 O GLY A 62 11.924 -8.174 8.027 1.00 2.07 O ATOM 0 H GLY A 62 11.032 -7.944 3.985 1.00 0.48 H new ATOM 0 HA2 GLY A 62 11.197 -9.662 5.501 1.00 0.80 H new ATOM 0 HA3 GLY A 62 12.840 -9.195 5.894 1.00 0.80 H new ATOM 996 N HIS A 63 10.266 -7.289 6.761 1.00 0.42 N ATOM 997 CA HIS A 63 9.733 -6.338 7.723 1.00 0.43 C ATOM 998 C HIS A 63 9.530 -6.934 9.115 1.00 0.62 C ATOM 999 O HIS A 63 9.314 -8.134 9.280 1.00 1.12 O ATOM 1000 CB HIS A 63 8.404 -5.778 7.194 1.00 0.43 C ATOM 1001 CG HIS A 63 8.522 -4.508 6.398 1.00 0.36 C ATOM 1002 ND1 HIS A 63 8.697 -4.434 5.043 1.00 0.38 N ATOM 1003 CD2 HIS A 63 8.370 -3.236 6.882 1.00 0.34 C ATOM 1004 CE1 HIS A 63 8.643 -3.135 4.698 1.00 0.37 C ATOM 1005 NE2 HIS A 63 8.433 -2.368 5.786 1.00 0.31 N ATOM 0 H HIS A 63 9.734 -7.306 5.891 1.00 0.42 H new ATOM 0 HA HIS A 63 10.471 -5.544 7.834 1.00 0.43 H new ATOM 0 HB2 HIS A 63 7.929 -6.537 6.571 1.00 0.43 H new ATOM 0 HB3 HIS A 63 7.740 -5.599 8.040 1.00 0.43 H new ATOM 0 HD1 HIS A 63 8.842 -5.220 4.410 1.00 0.38 H new ATOM 0 HD2 HIS A 63 8.228 -2.955 7.915 1.00 0.34 H new ATOM 0 HE1 HIS A 63 8.752 -2.760 3.691 1.00 0.37 H new ATOM 1013 N SER A 64 9.544 -6.053 10.118 1.00 0.78 N ATOM 1014 CA SER A 64 9.324 -6.401 11.507 1.00 1.01 C ATOM 1015 C SER A 64 7.854 -6.746 11.763 1.00 0.94 C ATOM 1016 O SER A 64 6.971 -6.490 10.940 1.00 0.75 O ATOM 1017 CB SER A 64 9.769 -5.207 12.354 1.00 1.20 C ATOM 1018 OG SER A 64 9.100 -4.041 11.910 1.00 2.34 O ATOM 0 H SER A 64 9.713 -5.057 9.974 1.00 0.78 H new ATOM 0 HA SER A 64 9.900 -7.287 11.772 1.00 1.01 H new ATOM 0 HB2 SER A 64 9.546 -5.390 13.405 1.00 1.20 H new ATOM 0 HB3 SER A 64 10.848 -5.073 12.275 1.00 1.20 H new ATOM 0 HG SER A 64 9.382 -3.275 12.452 1.00 2.34 H new ATOM 1024 N THR A 65 7.565 -7.317 12.932 1.00 1.17 N ATOM 1025 CA THR A 65 6.208 -7.691 13.263 1.00 1.21 C ATOM 1026 C THR A 65 5.363 -6.446 13.535 1.00 1.05 C ATOM 1027 O THR A 65 4.227 -6.375 13.076 1.00 1.00 O ATOM 1028 CB THR A 65 6.265 -8.679 14.427 1.00 1.45 C ATOM 1029 OG1 THR A 65 6.867 -9.871 13.958 1.00 1.55 O ATOM 1030 CG2 THR A 65 4.873 -9.010 14.937 1.00 1.55 C ATOM 0 H THR A 65 8.253 -7.526 13.655 1.00 1.17 H new ATOM 0 HA THR A 65 5.712 -8.190 12.430 1.00 1.21 H new ATOM 0 HB THR A 65 6.834 -8.234 15.243 1.00 1.45 H new ATOM 0 HG1 THR A 65 6.917 -10.522 14.689 1.00 1.55 H new ATOM 0 HG21 THR A 65 4.947 -9.715 15.765 1.00 1.55 H new ATOM 0 HG22 THR A 65 4.385 -8.098 15.280 1.00 1.55 H new ATOM 0 HG23 THR A 65 4.287 -9.455 14.133 1.00 1.55 H new ATOM 1038 N ASP A 66 5.929 -5.419 14.175 1.00 1.06 N ATOM 1039 CA ASP A 66 5.243 -4.152 14.417 1.00 1.02 C ATOM 1040 C ASP A 66 4.779 -3.534 13.096 1.00 0.78 C ATOM 1041 O ASP A 66 3.705 -2.937 13.009 1.00 0.74 O ATOM 1042 CB ASP A 66 6.191 -3.179 15.134 1.00 1.21 C ATOM 1043 CG ASP A 66 6.578 -3.661 16.531 1.00 1.77 C ATOM 1044 OD1 ASP A 66 7.154 -4.772 16.594 1.00 2.98 O ATOM 1045 OD2 ASP A 66 6.325 -2.906 17.494 1.00 2.55 O ATOM 0 H ASP A 66 6.881 -5.446 14.541 1.00 1.06 H new ATOM 0 HA ASP A 66 4.371 -4.341 15.043 1.00 1.02 H new ATOM 0 HB2 ASP A 66 7.093 -3.048 14.536 1.00 1.21 H new ATOM 0 HB3 ASP A 66 5.714 -2.202 15.210 1.00 1.21 H new ATOM 1050 N ALA A 67 5.560 -3.714 12.028 1.00 0.68 N ATOM 1051 CA ALA A 67 5.163 -3.231 10.718 1.00 0.49 C ATOM 1052 C ALA A 67 3.997 -4.049 10.172 1.00 0.45 C ATOM 1053 O ALA A 67 3.082 -3.511 9.551 1.00 0.51 O ATOM 1054 CB ALA A 67 6.351 -3.333 9.771 1.00 0.53 C ATOM 0 H ALA A 67 6.463 -4.188 12.051 1.00 0.68 H new ATOM 0 HA ALA A 67 4.842 -2.193 10.804 1.00 0.49 H new ATOM 0 HB1 ALA A 67 6.062 -2.972 8.784 1.00 0.53 H new ATOM 0 HB2 ALA A 67 7.173 -2.727 10.152 1.00 0.53 H new ATOM 0 HB3 ALA A 67 6.670 -4.373 9.698 1.00 0.53 H new ATOM 1060 N ARG A 68 4.013 -5.357 10.427 1.00 0.59 N ATOM 1061 CA ARG A 68 2.901 -6.233 10.093 1.00 0.78 C ATOM 1062 C ARG A 68 1.625 -5.866 10.880 1.00 0.93 C ATOM 1063 O ARG A 68 0.545 -6.333 10.522 1.00 1.25 O ATOM 1064 CB ARG A 68 3.311 -7.688 10.339 1.00 1.04 C ATOM 1065 CG ARG A 68 3.185 -8.468 9.030 1.00 1.19 C ATOM 1066 CD ARG A 68 3.937 -9.789 9.163 1.00 2.01 C ATOM 1067 NE ARG A 68 3.492 -10.763 8.156 1.00 2.23 N ATOM 1068 CZ ARG A 68 3.712 -12.081 8.238 1.00 2.83 C ATOM 1069 NH1 ARG A 68 4.477 -12.565 9.217 1.00 3.70 N ATOM 1070 NH2 ARG A 68 3.160 -12.908 7.350 1.00 3.12 N ATOM 0 H ARG A 68 4.798 -5.834 10.870 1.00 0.59 H new ATOM 0 HA ARG A 68 2.660 -6.104 9.038 1.00 0.78 H new ATOM 0 HB2 ARG A 68 4.336 -7.733 10.707 1.00 1.04 H new ATOM 0 HB3 ARG A 68 2.677 -8.134 11.105 1.00 1.04 H new ATOM 0 HG2 ARG A 68 2.135 -8.654 8.802 1.00 1.19 H new ATOM 0 HG3 ARG A 68 3.592 -7.885 8.204 1.00 1.19 H new ATOM 0 HD2 ARG A 68 5.007 -9.613 9.053 1.00 2.01 H new ATOM 0 HD3 ARG A 68 3.782 -10.199 10.161 1.00 2.01 H new ATOM 0 HE ARG A 68 2.984 -10.413 7.344 1.00 2.23 H new ATOM 0 HH11 ARG A 68 4.892 -11.932 9.900 1.00 3.70 H new ATOM 0 HH12 ARG A 68 4.647 -13.569 9.283 1.00 3.70 H new ATOM 0 HH21 ARG A 68 2.569 -12.537 6.606 1.00 3.12 H new ATOM 0 HH22 ARG A 68 3.329 -13.912 7.414 1.00 3.12 H new ATOM 1084 N GLU A 69 1.717 -5.060 11.948 1.00 0.81 N ATOM 1085 CA GLU A 69 0.548 -4.611 12.705 1.00 0.88 C ATOM 1086 C GLU A 69 0.007 -3.292 12.179 1.00 0.75 C ATOM 1087 O GLU A 69 -1.198 -3.164 11.993 1.00 0.77 O ATOM 1088 CB GLU A 69 0.866 -4.452 14.197 1.00 1.06 C ATOM 1089 CG GLU A 69 0.537 -5.739 14.947 1.00 1.25 C ATOM 1090 CD GLU A 69 0.333 -5.464 16.437 1.00 1.87 C ATOM 1091 OE1 GLU A 69 1.336 -5.528 17.179 1.00 2.92 O ATOM 1092 OE2 GLU A 69 -0.831 -5.190 16.806 1.00 2.13 O ATOM 0 H GLU A 69 2.603 -4.704 12.307 1.00 0.81 H new ATOM 0 HA GLU A 69 -0.209 -5.385 12.578 1.00 0.88 H new ATOM 0 HB2 GLU A 69 1.920 -4.206 14.327 1.00 1.06 H new ATOM 0 HB3 GLU A 69 0.292 -3.624 14.612 1.00 1.06 H new ATOM 0 HG2 GLU A 69 -0.364 -6.188 14.529 1.00 1.25 H new ATOM 0 HG3 GLU A 69 1.344 -6.459 14.813 1.00 1.25 H new ATOM 1099 N LEU A 70 0.852 -2.296 11.915 1.00 0.66 N ATOM 1100 CA LEU A 70 0.387 -1.052 11.336 1.00 0.67 C ATOM 1101 C LEU A 70 -0.340 -1.267 10.004 1.00 0.58 C ATOM 1102 O LEU A 70 -1.244 -0.503 9.671 1.00 0.64 O ATOM 1103 CB LEU A 70 1.582 -0.099 11.155 1.00 0.79 C ATOM 1104 CG LEU A 70 1.594 1.197 11.970 1.00 1.04 C ATOM 1105 CD1 LEU A 70 0.192 1.653 12.324 1.00 3.19 C ATOM 1106 CD2 LEU A 70 2.386 1.023 13.248 1.00 1.35 C ATOM 0 H LEU A 70 1.855 -2.333 12.094 1.00 0.66 H new ATOM 0 HA LEU A 70 -0.338 -0.610 12.019 1.00 0.67 H new ATOM 0 HB2 LEU A 70 2.490 -0.652 11.393 1.00 0.79 H new ATOM 0 HB3 LEU A 70 1.640 0.169 10.100 1.00 0.79 H new ATOM 0 HG LEU A 70 2.064 1.955 11.344 1.00 1.04 H new ATOM 0 HD11 LEU A 70 0.245 2.576 12.902 1.00 3.19 H new ATOM 0 HD12 LEU A 70 -0.375 1.829 11.410 1.00 3.19 H new ATOM 0 HD13 LEU A 70 -0.303 0.882 12.915 1.00 3.19 H new ATOM 0 HD21 LEU A 70 2.380 1.957 13.810 1.00 1.35 H new ATOM 0 HD22 LEU A 70 1.936 0.234 13.851 1.00 1.35 H new ATOM 0 HD23 LEU A 70 3.414 0.752 13.005 1.00 1.35 H new ATOM 1118 N SER A 71 -0.014 -2.333 9.266 1.00 0.55 N ATOM 1119 CA SER A 71 -0.761 -2.732 8.073 1.00 0.67 C ATOM 1120 C SER A 71 -2.259 -2.819 8.366 1.00 0.68 C ATOM 1121 O SER A 71 -3.081 -2.431 7.540 1.00 0.79 O ATOM 1122 CB SER A 71 -0.209 -4.054 7.512 1.00 0.83 C ATOM 1123 OG SER A 71 0.942 -4.509 8.193 1.00 1.69 O ATOM 0 H SER A 71 0.775 -2.942 9.480 1.00 0.55 H new ATOM 0 HA SER A 71 -0.630 -1.966 7.308 1.00 0.67 H new ATOM 0 HB2 SER A 71 -0.984 -4.818 7.571 1.00 0.83 H new ATOM 0 HB3 SER A 71 0.029 -3.922 6.457 1.00 0.83 H new ATOM 0 HG SER A 71 1.581 -4.876 7.547 1.00 1.69 H new ATOM 1129 N LYS A 72 -2.627 -3.265 9.564 1.00 0.67 N ATOM 1130 CA LYS A 72 -4.008 -3.376 9.977 1.00 0.80 C ATOM 1131 C LYS A 72 -4.701 -2.018 10.039 1.00 0.75 C ATOM 1132 O LYS A 72 -5.883 -1.950 9.719 1.00 0.86 O ATOM 1133 CB LYS A 72 -4.062 -4.095 11.336 1.00 0.92 C ATOM 1134 CG LYS A 72 -5.221 -5.089 11.326 1.00 1.11 C ATOM 1135 CD LYS A 72 -4.787 -6.317 10.518 1.00 2.12 C ATOM 1136 CE LYS A 72 -5.968 -6.891 9.739 1.00 2.52 C ATOM 1137 NZ LYS A 72 -5.540 -8.047 8.929 1.00 4.10 N ATOM 0 H LYS A 72 -1.961 -3.561 10.278 1.00 0.67 H new ATOM 0 HA LYS A 72 -4.551 -3.958 9.233 1.00 0.80 H new ATOM 0 HB2 LYS A 72 -3.122 -4.614 11.525 1.00 0.92 H new ATOM 0 HB3 LYS A 72 -4.194 -3.371 12.140 1.00 0.92 H new ATOM 0 HG2 LYS A 72 -5.485 -5.377 12.344 1.00 1.11 H new ATOM 0 HG3 LYS A 72 -6.108 -4.636 10.883 1.00 1.11 H new ATOM 0 HD2 LYS A 72 -3.989 -6.042 9.829 1.00 2.12 H new ATOM 0 HD3 LYS A 72 -4.383 -7.076 11.188 1.00 2.12 H new ATOM 0 HE2 LYS A 72 -6.754 -7.195 10.430 1.00 2.52 H new ATOM 0 HE3 LYS A 72 -6.392 -6.123 9.092 1.00 2.52 H new ATOM 0 HZ1 LYS A 72 -6.355 -8.425 8.406 1.00 4.10 H new ATOM 0 HZ2 LYS A 72 -4.806 -7.747 8.256 1.00 4.10 H new ATOM 0 HZ3 LYS A 72 -5.157 -8.785 9.553 1.00 4.10 H new ATOM 1151 N THR A 73 -3.999 -0.942 10.407 1.00 0.66 N ATOM 1152 CA THR A 73 -4.619 0.381 10.442 1.00 0.63 C ATOM 1153 C THR A 73 -4.472 1.108 9.102 1.00 0.60 C ATOM 1154 O THR A 73 -5.091 2.151 8.913 1.00 0.69 O ATOM 1155 CB THR A 73 -4.078 1.186 11.639 1.00 0.63 C ATOM 1156 OG1 THR A 73 -5.154 1.799 12.312 1.00 1.39 O ATOM 1157 CG2 THR A 73 -3.065 2.278 11.288 1.00 1.14 C ATOM 0 H THR A 73 -3.017 -0.961 10.680 1.00 0.66 H new ATOM 0 HA THR A 73 -5.693 0.268 10.592 1.00 0.63 H new ATOM 0 HB THR A 73 -3.551 0.457 12.255 1.00 0.63 H new ATOM 0 HG1 THR A 73 -4.814 2.311 13.075 1.00 1.39 H new ATOM 0 HG21 THR A 73 -2.746 2.785 12.199 1.00 1.14 H new ATOM 0 HG22 THR A 73 -2.200 1.829 10.801 1.00 1.14 H new ATOM 0 HG23 THR A 73 -3.527 2.999 10.614 1.00 1.14 H new ATOM 1165 N PHE A 74 -3.677 0.572 8.170 1.00 0.65 N ATOM 1166 CA PHE A 74 -3.485 1.181 6.862 1.00 0.61 C ATOM 1167 C PHE A 74 -4.318 0.506 5.784 1.00 0.63 C ATOM 1168 O PHE A 74 -4.462 1.071 4.702 1.00 0.65 O ATOM 1169 CB PHE A 74 -2.001 1.141 6.495 1.00 0.62 C ATOM 1170 CG PHE A 74 -1.142 2.076 7.292 1.00 0.61 C ATOM 1171 CD1 PHE A 74 -1.513 3.423 7.437 1.00 2.20 C ATOM 1172 CD2 PHE A 74 0.043 1.596 7.873 1.00 1.74 C ATOM 1173 CE1 PHE A 74 -0.757 4.264 8.263 1.00 2.50 C ATOM 1174 CE2 PHE A 74 0.821 2.451 8.660 1.00 1.58 C ATOM 1175 CZ PHE A 74 0.389 3.759 8.893 1.00 1.14 C ATOM 0 H PHE A 74 -3.153 -0.293 8.306 1.00 0.65 H new ATOM 0 HA PHE A 74 -3.823 2.215 6.921 1.00 0.61 H new ATOM 0 HB2 PHE A 74 -1.633 0.124 6.630 1.00 0.62 H new ATOM 0 HB3 PHE A 74 -1.894 1.381 5.437 1.00 0.62 H new ATOM 0 HD1 PHE A 74 -2.376 3.808 6.914 1.00 2.20 H new ATOM 0 HD2 PHE A 74 0.351 0.573 7.713 1.00 1.74 H new ATOM 0 HE1 PHE A 74 -1.054 5.291 8.413 1.00 2.50 H new ATOM 0 HE2 PHE A 74 1.750 2.102 9.085 1.00 1.58 H new ATOM 0 HZ PHE A 74 0.946 4.391 9.569 1.00 1.14 H new ATOM 1185 N ILE A 75 -4.880 -0.674 6.042 1.00 0.68 N ATOM 1186 CA ILE A 75 -5.796 -1.302 5.110 1.00 0.71 C ATOM 1187 C ILE A 75 -7.031 -0.416 4.970 1.00 0.73 C ATOM 1188 O ILE A 75 -7.792 -0.220 5.915 1.00 0.81 O ATOM 1189 CB ILE A 75 -6.067 -2.762 5.545 1.00 0.76 C ATOM 1190 CG1 ILE A 75 -5.539 -3.678 4.438 1.00 0.92 C ATOM 1191 CG2 ILE A 75 -7.532 -3.122 5.832 1.00 0.88 C ATOM 1192 CD1 ILE A 75 -5.278 -5.101 4.936 1.00 1.13 C ATOM 0 H ILE A 75 -4.712 -1.210 6.893 1.00 0.68 H new ATOM 0 HA ILE A 75 -5.372 -1.386 4.109 1.00 0.71 H new ATOM 0 HB ILE A 75 -5.560 -2.892 6.501 1.00 0.76 H new ATOM 0 HG12 ILE A 75 -6.259 -3.708 3.620 1.00 0.92 H new ATOM 0 HG13 ILE A 75 -4.616 -3.262 4.035 1.00 0.92 H new ATOM 0 HG21 ILE A 75 -7.598 -4.169 6.127 1.00 0.88 H new ATOM 0 HG22 ILE A 75 -7.910 -2.493 6.638 1.00 0.88 H new ATOM 0 HG23 ILE A 75 -8.129 -2.960 4.935 1.00 0.88 H new ATOM 0 HD11 ILE A 75 -4.905 -5.712 4.114 1.00 1.13 H new ATOM 0 HD12 ILE A 75 -4.537 -5.077 5.735 1.00 1.13 H new ATOM 0 HD13 ILE A 75 -6.206 -5.530 5.314 1.00 1.13 H new ATOM 1204 N ILE A 76 -7.226 0.131 3.774 1.00 0.71 N ATOM 1205 CA ILE A 76 -8.448 0.822 3.405 1.00 0.70 C ATOM 1206 C ILE A 76 -9.388 -0.110 2.642 1.00 0.85 C ATOM 1207 O ILE A 76 -10.455 0.329 2.222 1.00 0.91 O ATOM 1208 CB ILE A 76 -8.126 2.096 2.610 1.00 0.61 C ATOM 1209 CG1 ILE A 76 -7.076 1.833 1.521 1.00 0.80 C ATOM 1210 CG2 ILE A 76 -7.628 3.182 3.572 1.00 0.61 C ATOM 1211 CD1 ILE A 76 -7.153 2.854 0.400 1.00 1.44 C ATOM 0 H ILE A 76 -6.530 0.104 3.029 1.00 0.71 H new ATOM 0 HA ILE A 76 -8.967 1.127 4.313 1.00 0.70 H new ATOM 0 HB ILE A 76 -9.037 2.430 2.113 1.00 0.61 H new ATOM 0 HG12 ILE A 76 -6.080 1.855 1.964 1.00 0.80 H new ATOM 0 HG13 ILE A 76 -7.220 0.833 1.112 1.00 0.80 H new ATOM 0 HG21 ILE A 76 -7.398 4.088 3.011 1.00 0.61 H new ATOM 0 HG22 ILE A 76 -8.402 3.398 4.309 1.00 0.61 H new ATOM 0 HG23 ILE A 76 -6.729 2.833 4.081 1.00 0.61 H new ATOM 0 HD11 ILE A 76 -6.393 2.630 -0.349 1.00 1.44 H new ATOM 0 HD12 ILE A 76 -8.140 2.814 -0.062 1.00 1.44 H new ATOM 0 HD13 ILE A 76 -6.982 3.852 0.804 1.00 1.44 H new ATOM 1223 N GLY A 77 -9.038 -1.387 2.462 1.00 0.98 N ATOM 1224 CA GLY A 77 -9.937 -2.349 1.848 1.00 1.23 C ATOM 1225 C GLY A 77 -9.158 -3.424 1.112 1.00 0.90 C ATOM 1226 O GLY A 77 -8.040 -3.766 1.493 1.00 0.82 O ATOM 0 H GLY A 77 -8.134 -1.772 2.736 1.00 0.98 H new ATOM 0 HA2 GLY A 77 -10.563 -2.807 2.613 1.00 1.23 H new ATOM 0 HA3 GLY A 77 -10.604 -1.838 1.154 1.00 1.23 H new ATOM 1230 N GLU A 78 -9.753 -3.942 0.042 1.00 0.79 N ATOM 1231 CA GLU A 78 -9.103 -4.761 -0.955 1.00 0.51 C ATOM 1232 C GLU A 78 -9.342 -4.166 -2.338 1.00 0.85 C ATOM 1233 O GLU A 78 -9.732 -3.003 -2.467 1.00 1.42 O ATOM 1234 CB GLU A 78 -9.537 -6.227 -0.828 1.00 0.48 C ATOM 1235 CG GLU A 78 -11.029 -6.427 -1.123 1.00 2.14 C ATOM 1236 CD GLU A 78 -11.387 -7.915 -1.174 1.00 2.50 C ATOM 1237 OE1 GLU A 78 -11.110 -8.544 -2.218 1.00 3.54 O ATOM 1238 OE2 GLU A 78 -11.939 -8.411 -0.163 1.00 2.83 O ATOM 0 H GLU A 78 -10.742 -3.792 -0.155 1.00 0.79 H new ATOM 0 HA GLU A 78 -8.025 -4.763 -0.792 1.00 0.51 H new ATOM 0 HB2 GLU A 78 -8.950 -6.837 -1.514 1.00 0.48 H new ATOM 0 HB3 GLU A 78 -9.319 -6.581 0.180 1.00 0.48 H new ATOM 0 HG2 GLU A 78 -11.624 -5.933 -0.355 1.00 2.14 H new ATOM 0 HG3 GLU A 78 -11.281 -5.956 -2.073 1.00 2.14 H new ATOM 1245 N LEU A 79 -9.037 -4.922 -3.390 1.00 1.00 N ATOM 1246 CA LEU A 79 -9.090 -4.465 -4.742 1.00 1.31 C ATOM 1247 C LEU A 79 -10.108 -5.355 -5.456 1.00 1.01 C ATOM 1248 O LEU A 79 -10.634 -6.296 -4.869 1.00 1.16 O ATOM 1249 CB LEU A 79 -7.643 -4.482 -5.239 1.00 1.90 C ATOM 1250 CG LEU A 79 -7.245 -5.534 -6.267 1.00 1.26 C ATOM 1251 CD1 LEU A 79 -7.618 -5.051 -7.656 1.00 2.97 C ATOM 1252 CD2 LEU A 79 -5.735 -5.716 -6.101 1.00 1.52 C ATOM 0 H LEU A 79 -8.740 -5.894 -3.304 1.00 1.00 H new ATOM 0 HA LEU A 79 -9.443 -3.448 -4.915 1.00 1.31 H new ATOM 0 HB2 LEU A 79 -7.426 -3.502 -5.665 1.00 1.90 H new ATOM 0 HB3 LEU A 79 -6.995 -4.603 -4.371 1.00 1.90 H new ATOM 0 HG LEU A 79 -7.758 -6.485 -6.125 1.00 1.26 H new ATOM 0 HD11 LEU A 79 -7.333 -5.803 -8.391 1.00 2.97 H new ATOM 0 HD12 LEU A 79 -8.694 -4.883 -7.706 1.00 2.97 H new ATOM 0 HD13 LEU A 79 -7.095 -4.119 -7.870 1.00 2.97 H new ATOM 0 HD21 LEU A 79 -5.378 -6.462 -6.812 1.00 1.52 H new ATOM 0 HD22 LEU A 79 -5.232 -4.767 -6.287 1.00 1.52 H new ATOM 0 HD23 LEU A 79 -5.518 -6.049 -5.086 1.00 1.52 H new ATOM 1264 N HIS A 80 -10.437 -5.061 -6.704 1.00 0.83 N ATOM 1265 CA HIS A 80 -11.347 -5.914 -7.462 1.00 0.87 C ATOM 1266 C HIS A 80 -10.788 -7.335 -7.651 1.00 1.17 C ATOM 1267 O HIS A 80 -9.584 -7.566 -7.586 1.00 1.32 O ATOM 1268 CB HIS A 80 -11.644 -5.269 -8.825 1.00 0.99 C ATOM 1269 CG HIS A 80 -13.063 -4.791 -8.970 1.00 1.08 C ATOM 1270 ND1 HIS A 80 -13.878 -5.021 -10.054 1.00 1.72 N ATOM 1271 CD2 HIS A 80 -13.778 -4.064 -8.059 1.00 1.17 C ATOM 1272 CE1 HIS A 80 -15.072 -4.467 -9.786 1.00 1.89 C ATOM 1273 NE2 HIS A 80 -15.059 -3.877 -8.581 1.00 1.56 N ATOM 0 H HIS A 80 -10.093 -4.246 -7.212 1.00 0.83 H new ATOM 0 HA HIS A 80 -12.271 -6.008 -6.891 1.00 0.87 H new ATOM 0 HB2 HIS A 80 -10.969 -4.426 -8.973 1.00 0.99 H new ATOM 0 HB3 HIS A 80 -11.431 -5.991 -9.613 1.00 0.99 H new ATOM 0 HD2 HIS A 80 -13.417 -3.700 -7.108 1.00 1.17 H new ATOM 0 HE1 HIS A 80 -15.924 -4.493 -10.449 1.00 1.89 H new ATOM 0 HE2 HIS A 80 -15.834 -3.387 -8.134 1.00 1.56 H new