USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 593 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 HIS : no HE2:sc= -0.895 K(o=-0.82,f=-4!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= 0.0717 K(o=-0.82,f=-1.8) USER MOD Set 2.1: A 21 THR OG1 : rot 73:sc= 0.071 USER MOD Set 2.2: A 33 THR OG1 : rot -110:sc= -0.383 USER MOD Set 3.1: A 30 TYR OH : rot 162:sc= -0.311 USER MOD Set 3.2: A 71 SER OG : rot -92:sc= 0.843 USER MOD Set 4.1: A 15 HIS : no HD1:sc= -5.5! C(o=-5.5!,f=-6.3!) USER MOD Set 4.2: A 20 SER OG : rot -121:sc= 0.00393 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= 0.118 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.85 X(o=-1.8,f=-1.6) USER MOD Single : A 17 HIS : no HE2:sc= -1.54 K(o=-1.5,f=-3.3!) 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 26 HIS :FLIP no HD1:sc= -1.38 F(o=-2.5!,f=-1.4) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.471 F(o=-1.2,f=-0.47) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.202 K(o=-0.2,f=-1.6) USER MOD Single : A 55 THR OG1 : rot 154:sc= 0.638 USER MOD Single : A 57 ASN : amide:sc= -0.271 X(o=-0.27,f=-0.092) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 HIS : no HD1:sc= -1.41 X(o=-1.4,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -13.854 -3.185 0.558 1.00 1.57 N ATOM 66 CA LYS A 5 -13.778 -2.084 -0.373 1.00 1.28 C ATOM 67 C LYS A 5 -13.074 -2.599 -1.611 1.00 1.42 C ATOM 68 O LYS A 5 -11.903 -2.316 -1.815 1.00 2.67 O ATOM 69 CB LYS A 5 -13.064 -0.896 0.284 1.00 1.27 C ATOM 70 CG LYS A 5 -13.984 0.316 0.407 1.00 1.48 C ATOM 71 CD LYS A 5 -14.685 0.333 1.768 1.00 2.51 C ATOM 72 CE LYS A 5 -14.061 1.453 2.613 1.00 3.18 C ATOM 73 NZ LYS A 5 -13.622 0.988 3.943 1.00 4.97 N ATOM 0 HA LYS A 5 -14.763 -1.716 -0.660 1.00 1.28 H new ATOM 0 HB2 LYS A 5 -12.709 -1.186 1.273 1.00 1.27 H new ATOM 0 HB3 LYS A 5 -12.186 -0.629 -0.304 1.00 1.27 H new ATOM 0 HG2 LYS A 5 -13.406 1.231 0.280 1.00 1.48 H new ATOM 0 HG3 LYS A 5 -14.728 0.296 -0.390 1.00 1.48 H new ATOM 0 HD2 LYS A 5 -15.755 0.502 1.643 1.00 2.51 H new ATOM 0 HD3 LYS A 5 -14.570 -0.629 2.267 1.00 2.51 H new ATOM 0 HE2 LYS A 5 -13.208 1.872 2.080 1.00 3.18 H new ATOM 0 HE3 LYS A 5 -14.787 2.257 2.735 1.00 3.18 H new ATOM 0 HZ1 LYS A 5 -13.209 1.784 4.470 1.00 4.97 H new ATOM 0 HZ2 LYS A 5 -14.438 0.612 4.466 1.00 4.97 H new ATOM 0 HZ3 LYS A 5 -12.909 0.240 3.831 1.00 4.97 H new ATOM 87 N TYR A 6 -13.782 -3.422 -2.380 1.00 1.22 N ATOM 88 CA TYR A 6 -13.350 -3.949 -3.658 1.00 1.04 C ATOM 89 C TYR A 6 -13.162 -2.775 -4.615 1.00 0.85 C ATOM 90 O TYR A 6 -14.101 -2.366 -5.289 1.00 1.00 O ATOM 91 CB TYR A 6 -14.394 -4.954 -4.164 1.00 1.23 C ATOM 92 CG TYR A 6 -14.451 -6.239 -3.358 1.00 1.31 C ATOM 93 CD1 TYR A 6 -13.471 -7.228 -3.564 1.00 2.55 C ATOM 94 CD2 TYR A 6 -15.479 -6.456 -2.419 1.00 1.88 C ATOM 95 CE1 TYR A 6 -13.525 -8.437 -2.850 1.00 2.68 C ATOM 96 CE2 TYR A 6 -15.532 -7.659 -1.689 1.00 2.08 C ATOM 97 CZ TYR A 6 -14.554 -8.658 -1.910 1.00 1.77 C ATOM 98 OH TYR A 6 -14.592 -9.844 -1.235 1.00 2.11 O ATOM 0 H TYR A 6 -14.710 -3.750 -2.113 1.00 1.22 H new ATOM 0 HA TYR A 6 -12.401 -4.480 -3.576 1.00 1.04 H new ATOM 0 HB2 TYR A 6 -15.376 -4.482 -4.147 1.00 1.23 H new ATOM 0 HB3 TYR A 6 -14.175 -5.198 -5.204 1.00 1.23 H new ATOM 0 HD1 TYR A 6 -12.675 -7.057 -4.273 1.00 2.55 H new ATOM 0 HD2 TYR A 6 -16.230 -5.696 -2.258 1.00 1.88 H new ATOM 0 HE1 TYR A 6 -12.778 -9.198 -3.021 1.00 2.68 H new ATOM 0 HE2 TYR A 6 -16.316 -7.819 -0.963 1.00 2.08 H new ATOM 0 HH TYR A 6 -15.357 -9.847 -0.622 1.00 2.11 H new ATOM 108 N TYR A 7 -11.970 -2.187 -4.630 1.00 0.57 N ATOM 109 CA TYR A 7 -11.602 -1.119 -5.523 1.00 0.51 C ATOM 110 C TYR A 7 -11.112 -1.697 -6.841 1.00 0.57 C ATOM 111 O TYR A 7 -10.480 -2.747 -6.883 1.00 0.56 O ATOM 112 CB TYR A 7 -10.498 -0.321 -4.839 1.00 0.50 C ATOM 113 CG TYR A 7 -11.015 0.623 -3.776 1.00 0.64 C ATOM 114 CD1 TYR A 7 -11.838 1.701 -4.148 1.00 1.71 C ATOM 115 CD2 TYR A 7 -10.694 0.426 -2.423 1.00 2.20 C ATOM 116 CE1 TYR A 7 -12.302 2.618 -3.188 1.00 1.69 C ATOM 117 CE2 TYR A 7 -11.173 1.328 -1.458 1.00 2.40 C ATOM 118 CZ TYR A 7 -11.963 2.432 -1.829 1.00 1.12 C ATOM 119 OH TYR A 7 -12.353 3.324 -0.878 1.00 1.39 O ATOM 0 H TYR A 7 -11.217 -2.457 -3.997 1.00 0.57 H new ATOM 0 HA TYR A 7 -12.454 -0.475 -5.740 1.00 0.51 H new ATOM 0 HB2 TYR A 7 -9.786 -1.012 -4.387 1.00 0.50 H new ATOM 0 HB3 TYR A 7 -9.954 0.251 -5.590 1.00 0.50 H new ATOM 0 HD1 TYR A 7 -12.117 1.826 -5.184 1.00 1.71 H new ATOM 0 HD2 TYR A 7 -10.083 -0.414 -2.126 1.00 2.20 H new ATOM 0 HE1 TYR A 7 -12.912 3.457 -3.487 1.00 1.69 H new ATOM 0 HE2 TYR A 7 -10.932 1.172 -0.417 1.00 2.40 H new ATOM 0 HH TYR A 7 -12.029 3.030 -0.001 1.00 1.39 H new ATOM 129 N THR A 8 -11.368 -0.999 -7.933 1.00 0.71 N ATOM 130 CA THR A 8 -10.990 -1.443 -9.264 1.00 0.84 C ATOM 131 C THR A 8 -9.605 -0.912 -9.560 1.00 0.91 C ATOM 132 O THR A 8 -9.306 0.193 -9.126 1.00 1.00 O ATOM 133 CB THR A 8 -11.997 -0.850 -10.249 1.00 0.99 C ATOM 134 OG1 THR A 8 -12.305 0.479 -9.871 1.00 1.25 O ATOM 135 CG2 THR A 8 -13.271 -1.678 -10.186 1.00 0.93 C ATOM 0 H THR A 8 -11.849 -0.099 -7.921 1.00 0.71 H new ATOM 0 HA THR A 8 -10.987 -2.530 -9.343 1.00 0.84 H new ATOM 0 HB THR A 8 -11.578 -0.857 -11.255 1.00 0.99 H new ATOM 0 HG1 THR A 8 -12.949 0.858 -10.504 1.00 1.25 H new ATOM 0 HG21 THR A 8 -14.004 -1.271 -10.882 1.00 0.93 H new ATOM 0 HG22 THR A 8 -13.048 -2.710 -10.456 1.00 0.93 H new ATOM 0 HG23 THR A 8 -13.675 -1.647 -9.174 1.00 0.93 H new ATOM 143 N LEU A 9 -8.774 -1.644 -10.311 1.00 0.91 N ATOM 144 CA LEU A 9 -7.398 -1.233 -10.588 1.00 0.97 C ATOM 145 C LEU A 9 -7.323 0.232 -10.947 1.00 1.00 C ATOM 146 O LEU A 9 -6.522 0.941 -10.358 1.00 1.04 O ATOM 147 CB LEU A 9 -6.748 -2.047 -11.708 1.00 1.14 C ATOM 148 CG LEU A 9 -6.631 -3.534 -11.389 1.00 1.12 C ATOM 149 CD1 LEU A 9 -6.208 -3.802 -9.946 1.00 1.08 C ATOM 150 CD2 LEU A 9 -7.945 -4.241 -11.689 1.00 1.28 C ATOM 0 H LEU A 9 -9.036 -2.531 -10.740 1.00 0.91 H new ATOM 0 HA LEU A 9 -6.847 -1.418 -9.666 1.00 0.97 H new ATOM 0 HB2 LEU A 9 -7.330 -1.924 -12.621 1.00 1.14 H new ATOM 0 HB3 LEU A 9 -5.754 -1.647 -11.908 1.00 1.14 H new ATOM 0 HG LEU A 9 -5.843 -3.932 -12.029 1.00 1.12 H new ATOM 0 HD11 LEU A 9 -6.142 -4.877 -9.780 1.00 1.08 H new ATOM 0 HD12 LEU A 9 -5.235 -3.346 -9.761 1.00 1.08 H new ATOM 0 HD13 LEU A 9 -6.944 -3.374 -9.266 1.00 1.08 H new ATOM 0 HD21 LEU A 9 -7.849 -5.302 -11.457 1.00 1.28 H new ATOM 0 HD22 LEU A 9 -8.739 -3.807 -11.081 1.00 1.28 H new ATOM 0 HD23 LEU A 9 -8.190 -4.121 -12.744 1.00 1.28 H new ATOM 162 N GLU A 10 -8.159 0.677 -11.884 1.00 1.02 N ATOM 163 CA GLU A 10 -8.225 2.062 -12.334 1.00 1.09 C ATOM 164 C GLU A 10 -8.200 3.030 -11.148 1.00 0.93 C ATOM 165 O GLU A 10 -7.414 3.974 -11.143 1.00 0.90 O ATOM 166 CB GLU A 10 -9.487 2.228 -13.193 1.00 1.25 C ATOM 167 CG GLU A 10 -9.221 3.123 -14.409 1.00 2.05 C ATOM 168 CD GLU A 10 -10.303 2.975 -15.484 1.00 2.42 C ATOM 169 OE1 GLU A 10 -10.725 1.820 -15.722 1.00 2.54 O ATOM 170 OE2 GLU A 10 -10.669 4.013 -16.077 1.00 3.68 O ATOM 0 H GLU A 10 -8.824 0.068 -12.361 1.00 1.02 H new ATOM 0 HA GLU A 10 -7.350 2.303 -12.937 1.00 1.09 H new ATOM 0 HB2 GLU A 10 -9.833 1.250 -13.528 1.00 1.25 H new ATOM 0 HB3 GLU A 10 -10.286 2.659 -12.590 1.00 1.25 H new ATOM 0 HG2 GLU A 10 -9.170 4.163 -14.088 1.00 2.05 H new ATOM 0 HG3 GLU A 10 -8.250 2.873 -14.836 1.00 2.05 H new ATOM 177 N GLU A 11 -8.992 2.739 -10.112 1.00 0.85 N ATOM 178 CA GLU A 11 -8.989 3.472 -8.856 1.00 0.71 C ATOM 179 C GLU A 11 -7.637 3.379 -8.162 1.00 0.55 C ATOM 180 O GLU A 11 -7.100 4.405 -7.792 1.00 0.56 O ATOM 181 CB GLU A 11 -10.084 2.962 -7.911 1.00 0.71 C ATOM 182 CG GLU A 11 -10.156 3.816 -6.641 1.00 1.42 C ATOM 183 CD GLU A 11 -10.650 5.235 -6.917 1.00 1.59 C ATOM 184 OE1 GLU A 11 -11.875 5.393 -7.108 1.00 1.98 O ATOM 185 OE2 GLU A 11 -9.812 6.157 -6.942 1.00 2.55 O ATOM 0 H GLU A 11 -9.664 1.972 -10.130 1.00 0.85 H new ATOM 0 HA GLU A 11 -9.189 4.516 -9.098 1.00 0.71 H new ATOM 0 HB2 GLU A 11 -11.047 2.981 -8.421 1.00 0.71 H new ATOM 0 HB3 GLU A 11 -9.885 1.924 -7.645 1.00 0.71 H new ATOM 0 HG2 GLU A 11 -10.821 3.337 -5.922 1.00 1.42 H new ATOM 0 HG3 GLU A 11 -9.169 3.861 -6.181 1.00 1.42 H new ATOM 192 N ILE A 12 -7.039 2.199 -7.980 1.00 0.50 N ATOM 193 CA ILE A 12 -5.714 2.104 -7.365 1.00 0.44 C ATOM 194 C ILE A 12 -4.680 2.939 -8.142 1.00 0.48 C ATOM 195 O ILE A 12 -3.759 3.514 -7.555 1.00 0.45 O ATOM 196 CB ILE A 12 -5.302 0.623 -7.273 1.00 0.60 C ATOM 197 CG1 ILE A 12 -6.264 -0.092 -6.319 1.00 0.55 C ATOM 198 CG2 ILE A 12 -3.879 0.384 -6.763 1.00 0.83 C ATOM 199 CD1 ILE A 12 -7.162 -1.048 -7.071 1.00 0.91 C ATOM 0 H ILE A 12 -7.448 1.303 -8.247 1.00 0.50 H new ATOM 0 HA ILE A 12 -5.754 2.517 -6.357 1.00 0.44 H new ATOM 0 HB ILE A 12 -5.341 0.238 -8.292 1.00 0.60 H new ATOM 0 HG12 ILE A 12 -5.696 -0.638 -5.565 1.00 0.55 H new ATOM 0 HG13 ILE A 12 -6.871 0.643 -5.790 1.00 0.55 H new ATOM 0 HG21 ILE A 12 -3.679 -0.687 -6.732 1.00 0.83 H new ATOM 0 HG22 ILE A 12 -3.167 0.867 -7.432 1.00 0.83 H new ATOM 0 HG23 ILE A 12 -3.777 0.801 -5.761 1.00 0.83 H new ATOM 0 HD11 ILE A 12 -7.835 -1.542 -6.370 1.00 0.91 H new ATOM 0 HD12 ILE A 12 -7.746 -0.496 -7.807 1.00 0.91 H new ATOM 0 HD13 ILE A 12 -6.553 -1.796 -7.579 1.00 0.91 H new ATOM 211 N LYS A 13 -4.836 3.063 -9.461 1.00 0.69 N ATOM 212 CA LYS A 13 -3.943 3.849 -10.308 1.00 0.80 C ATOM 213 C LYS A 13 -4.373 5.320 -10.353 1.00 0.87 C ATOM 214 O LYS A 13 -3.831 6.094 -11.134 1.00 1.15 O ATOM 215 CB LYS A 13 -3.895 3.219 -11.708 1.00 1.00 C ATOM 216 CG LYS A 13 -3.189 1.850 -11.655 1.00 1.00 C ATOM 217 CD LYS A 13 -4.016 0.758 -12.334 1.00 1.31 C ATOM 218 CE LYS A 13 -4.011 0.836 -13.855 1.00 2.27 C ATOM 219 NZ LYS A 13 -2.985 -0.053 -14.431 1.00 2.13 N ATOM 0 H LYS A 13 -5.595 2.615 -9.975 1.00 0.69 H new ATOM 0 HA LYS A 13 -2.938 3.836 -9.887 1.00 0.80 H new ATOM 0 HB2 LYS A 13 -4.907 3.099 -12.095 1.00 1.00 H new ATOM 0 HB3 LYS A 13 -3.368 3.881 -12.394 1.00 1.00 H new ATOM 0 HG2 LYS A 13 -2.216 1.924 -12.141 1.00 1.00 H new ATOM 0 HG3 LYS A 13 -3.007 1.575 -10.616 1.00 1.00 H new ATOM 0 HD2 LYS A 13 -3.634 -0.216 -12.029 1.00 1.31 H new ATOM 0 HD3 LYS A 13 -5.045 0.822 -11.980 1.00 1.31 H new ATOM 0 HE2 LYS A 13 -4.993 0.559 -14.239 1.00 2.27 H new ATOM 0 HE3 LYS A 13 -3.824 1.863 -14.169 1.00 2.27 H new ATOM 0 HZ1 LYS A 13 -3.004 0.021 -15.468 1.00 2.13 H new ATOM 0 HZ2 LYS A 13 -2.047 0.228 -14.081 1.00 2.13 H new ATOM 0 HZ3 LYS A 13 -3.179 -1.035 -14.150 1.00 2.13 H new ATOM 233 N LYS A 14 -5.298 5.719 -9.482 1.00 0.83 N ATOM 234 CA LYS A 14 -5.815 7.066 -9.298 1.00 1.01 C ATOM 235 C LYS A 14 -5.266 7.664 -7.995 1.00 0.93 C ATOM 236 O LYS A 14 -5.894 8.535 -7.395 1.00 1.59 O ATOM 237 CB LYS A 14 -7.350 7.016 -9.262 1.00 1.22 C ATOM 238 CG LYS A 14 -7.935 8.358 -9.718 1.00 1.96 C ATOM 239 CD LYS A 14 -9.346 8.579 -9.170 1.00 3.06 C ATOM 240 CE LYS A 14 -9.501 10.018 -8.690 1.00 4.63 C ATOM 241 NZ LYS A 14 -10.802 10.202 -8.015 1.00 5.78 N ATOM 0 H LYS A 14 -5.735 5.057 -8.841 1.00 0.83 H new ATOM 0 HA LYS A 14 -5.497 7.699 -10.127 1.00 1.01 H new ATOM 0 HB2 LYS A 14 -7.710 6.216 -9.908 1.00 1.22 H new ATOM 0 HB3 LYS A 14 -7.690 6.787 -8.252 1.00 1.22 H new ATOM 0 HG2 LYS A 14 -7.286 9.169 -9.387 1.00 1.96 H new ATOM 0 HG3 LYS A 14 -7.959 8.393 -10.807 1.00 1.96 H new ATOM 0 HD2 LYS A 14 -10.083 8.364 -9.944 1.00 3.06 H new ATOM 0 HD3 LYS A 14 -9.537 7.890 -8.347 1.00 3.06 H new ATOM 0 HE2 LYS A 14 -8.691 10.268 -8.005 1.00 4.63 H new ATOM 0 HE3 LYS A 14 -9.424 10.700 -9.537 1.00 4.63 H new ATOM 0 HZ1 LYS A 14 -10.891 11.187 -7.695 1.00 5.78 H new ATOM 0 HZ2 LYS A 14 -11.572 9.983 -8.679 1.00 5.78 H new ATOM 0 HZ3 LYS A 14 -10.861 9.565 -7.195 1.00 5.78 H new ATOM 255 N HIS A 15 -4.128 7.153 -7.515 1.00 0.58 N ATOM 256 CA HIS A 15 -3.433 7.666 -6.346 1.00 0.73 C ATOM 257 C HIS A 15 -1.996 7.930 -6.768 1.00 1.06 C ATOM 258 O HIS A 15 -1.770 8.378 -7.881 1.00 2.62 O ATOM 259 CB HIS A 15 -3.531 6.657 -5.208 1.00 1.17 C ATOM 260 CG HIS A 15 -4.954 6.349 -4.863 1.00 1.29 C ATOM 261 ND1 HIS A 15 -5.734 6.985 -3.924 1.00 1.79 N ATOM 262 CD2 HIS A 15 -5.729 5.426 -5.497 1.00 1.23 C ATOM 263 CE1 HIS A 15 -6.965 6.457 -4.016 1.00 1.87 C ATOM 264 NE2 HIS A 15 -7.007 5.508 -4.956 1.00 1.47 N ATOM 0 H HIS A 15 -3.660 6.354 -7.943 1.00 0.58 H new ATOM 0 HA HIS A 15 -3.876 8.591 -5.978 1.00 0.73 H new ATOM 0 HB2 HIS A 15 -3.018 5.738 -5.491 1.00 1.17 H new ATOM 0 HB3 HIS A 15 -3.020 7.049 -4.329 1.00 1.17 H new ATOM 0 HD2 HIS A 15 -5.409 4.753 -6.278 1.00 1.23 H new ATOM 0 HE1 HIS A 15 -7.808 6.759 -3.412 1.00 1.87 H new ATOM 0 HE2 HIS A 15 -7.819 4.952 -5.224 1.00 1.47 H new ATOM 272 N ASN A 16 -1.005 7.626 -5.930 1.00 1.01 N ATOM 273 CA ASN A 16 0.395 7.855 -6.252 1.00 0.92 C ATOM 274 C ASN A 16 0.655 9.290 -6.705 1.00 0.90 C ATOM 275 O ASN A 16 1.436 9.523 -7.621 1.00 1.39 O ATOM 276 CB ASN A 16 0.962 6.787 -7.220 1.00 0.98 C ATOM 277 CG ASN A 16 0.316 6.737 -8.607 1.00 1.09 C ATOM 278 OD1 ASN A 16 0.752 7.383 -9.551 1.00 2.08 O ATOM 279 ND2 ASN A 16 -0.735 5.935 -8.760 1.00 1.79 N ATOM 0 H ASN A 16 -1.155 7.214 -5.009 1.00 1.01 H new ATOM 0 HA ASN A 16 0.958 7.732 -5.327 1.00 0.92 H new ATOM 0 HB2 ASN A 16 2.030 6.966 -7.343 1.00 0.98 H new ATOM 0 HB3 ASN A 16 0.855 5.807 -6.754 1.00 0.98 H new ATOM 0 HD21 ASN A 16 -1.186 5.854 -9.671 1.00 1.79 H new ATOM 0 HD22 ASN A 16 -1.089 5.402 -7.966 1.00 1.79 H new ATOM 286 N HIS A 17 0.030 10.268 -6.039 1.00 0.70 N ATOM 287 CA HIS A 17 0.162 11.652 -6.464 1.00 1.01 C ATOM 288 C HIS A 17 0.982 12.416 -5.434 1.00 1.38 C ATOM 289 O HIS A 17 2.108 12.822 -5.705 1.00 3.00 O ATOM 290 CB HIS A 17 -1.220 12.271 -6.690 1.00 1.03 C ATOM 291 CG HIS A 17 -2.099 11.496 -7.637 1.00 1.37 C ATOM 292 ND1 HIS A 17 -1.856 11.236 -8.968 1.00 2.84 N ATOM 293 CD2 HIS A 17 -3.282 10.897 -7.307 1.00 1.36 C ATOM 294 CE1 HIS A 17 -2.894 10.514 -9.430 1.00 3.39 C ATOM 295 NE2 HIS A 17 -3.804 10.319 -8.464 1.00 2.40 N ATOM 0 H HIS A 17 -0.560 10.124 -5.220 1.00 0.70 H new ATOM 0 HA HIS A 17 0.689 11.705 -7.416 1.00 1.01 H new ATOM 0 HB2 HIS A 17 -1.728 12.357 -5.730 1.00 1.03 H new ATOM 0 HB3 HIS A 17 -1.093 13.283 -7.076 1.00 1.03 H new ATOM 0 HD1 HIS A 17 -1.041 11.535 -9.504 1.00 2.84 H new ATOM 0 HD2 HIS A 17 -3.732 10.875 -6.326 1.00 1.36 H new ATOM 0 HE1 HIS A 17 -2.982 10.143 -10.440 1.00 3.39 H new ATOM 303 N SER A 18 0.423 12.594 -4.239 1.00 1.04 N ATOM 304 CA SER A 18 1.083 13.300 -3.149 1.00 1.05 C ATOM 305 C SER A 18 0.224 13.209 -1.891 1.00 0.94 C ATOM 306 O SER A 18 0.715 12.886 -0.816 1.00 1.95 O ATOM 307 CB SER A 18 1.297 14.765 -3.546 1.00 1.53 C ATOM 308 OG SER A 18 0.079 15.330 -3.999 1.00 3.48 O ATOM 0 H SER A 18 -0.507 12.249 -4.001 1.00 1.04 H new ATOM 0 HA SER A 18 2.053 12.845 -2.947 1.00 1.05 H new ATOM 0 HB2 SER A 18 1.674 15.330 -2.693 1.00 1.53 H new ATOM 0 HB3 SER A 18 2.051 14.831 -4.330 1.00 1.53 H new ATOM 0 HG SER A 18 0.226 16.266 -4.249 1.00 3.48 H new ATOM 314 N LYS A 19 -1.086 13.425 -2.034 1.00 0.89 N ATOM 315 CA LYS A 19 -2.036 13.400 -0.927 1.00 0.93 C ATOM 316 C LYS A 19 -2.913 12.149 -0.999 1.00 0.93 C ATOM 317 O LYS A 19 -4.095 12.188 -0.685 1.00 1.54 O ATOM 318 CB LYS A 19 -2.833 14.719 -0.899 1.00 1.51 C ATOM 319 CG LYS A 19 -2.239 15.748 0.081 1.00 2.71 C ATOM 320 CD LYS A 19 -3.332 16.482 0.878 1.00 3.40 C ATOM 321 CE LYS A 19 -3.417 15.907 2.298 1.00 4.90 C ATOM 322 NZ LYS A 19 -4.641 16.343 3.004 1.00 6.08 N ATOM 0 H LYS A 19 -1.519 13.625 -2.936 1.00 0.89 H new ATOM 0 HA LYS A 19 -1.506 13.334 0.023 1.00 0.93 H new ATOM 0 HB2 LYS A 19 -2.855 15.147 -1.901 1.00 1.51 H new ATOM 0 HB3 LYS A 19 -3.865 14.510 -0.619 1.00 1.51 H new ATOM 0 HG2 LYS A 19 -1.564 15.243 0.772 1.00 2.71 H new ATOM 0 HG3 LYS A 19 -1.644 16.475 -0.472 1.00 2.71 H new ATOM 0 HD2 LYS A 19 -3.109 17.548 0.921 1.00 3.40 H new ATOM 0 HD3 LYS A 19 -4.294 16.377 0.375 1.00 3.40 H new ATOM 0 HE2 LYS A 19 -3.396 14.818 2.249 1.00 4.90 H new ATOM 0 HE3 LYS A 19 -2.541 16.218 2.867 1.00 4.90 H new ATOM 0 HZ1 LYS A 19 -4.656 15.931 3.959 1.00 6.08 H new ATOM 0 HZ2 LYS A 19 -4.650 17.381 3.075 1.00 6.08 H new ATOM 0 HZ3 LYS A 19 -5.478 16.025 2.476 1.00 6.08 H new ATOM 336 N SER A 20 -2.323 11.023 -1.399 1.00 0.72 N ATOM 337 CA SER A 20 -2.981 9.722 -1.486 1.00 0.67 C ATOM 338 C SER A 20 -1.940 8.744 -2.026 1.00 0.72 C ATOM 339 O SER A 20 -1.633 8.759 -3.220 1.00 1.49 O ATOM 340 CB SER A 20 -4.209 9.787 -2.409 1.00 0.83 C ATOM 341 OG SER A 20 -5.421 9.520 -1.723 1.00 1.54 O ATOM 0 H SER A 20 -1.343 10.991 -1.680 1.00 0.72 H new ATOM 0 HA SER A 20 -3.345 9.403 -0.510 1.00 0.67 H new ATOM 0 HB2 SER A 20 -4.264 10.775 -2.865 1.00 0.83 H new ATOM 0 HB3 SER A 20 -4.088 9.068 -3.219 1.00 0.83 H new ATOM 0 HG SER A 20 -5.863 8.745 -2.129 1.00 1.54 H new ATOM 347 N THR A 21 -1.365 7.928 -1.147 1.00 0.59 N ATOM 348 CA THR A 21 -0.326 6.982 -1.498 1.00 0.47 C ATOM 349 C THR A 21 -0.925 5.602 -1.337 1.00 0.35 C ATOM 350 O THR A 21 -0.788 4.983 -0.290 1.00 0.47 O ATOM 351 CB THR A 21 0.908 7.194 -0.613 1.00 0.60 C ATOM 352 OG1 THR A 21 1.327 8.539 -0.729 1.00 1.00 O ATOM 353 CG2 THR A 21 2.052 6.280 -1.035 1.00 0.35 C ATOM 0 H THR A 21 -1.616 7.910 -0.158 1.00 0.59 H new ATOM 0 HA THR A 21 0.016 7.116 -2.524 1.00 0.47 H new ATOM 0 HB THR A 21 0.641 6.959 0.417 1.00 0.60 H new ATOM 0 HG1 THR A 21 0.697 9.120 -0.254 1.00 1.00 H new ATOM 0 HG21 THR A 21 2.913 6.453 -0.389 1.00 0.35 H new ATOM 0 HG22 THR A 21 1.737 5.240 -0.949 1.00 0.35 H new ATOM 0 HG23 THR A 21 2.325 6.492 -2.069 1.00 0.35 H new ATOM 361 N TRP A 22 -1.636 5.124 -2.353 1.00 0.32 N ATOM 362 CA TRP A 22 -2.184 3.788 -2.267 1.00 0.37 C ATOM 363 C TRP A 22 -1.139 2.811 -2.722 1.00 0.37 C ATOM 364 O TRP A 22 -0.174 3.223 -3.355 1.00 0.41 O ATOM 365 CB TRP A 22 -3.440 3.680 -3.112 1.00 0.40 C ATOM 366 CG TRP A 22 -4.653 4.136 -2.388 1.00 0.38 C ATOM 367 CD1 TRP A 22 -4.691 5.025 -1.372 1.00 0.44 C ATOM 368 CD2 TRP A 22 -6.023 3.730 -2.615 1.00 0.49 C ATOM 369 NE1 TRP A 22 -5.991 5.189 -0.945 1.00 0.53 N ATOM 370 CE2 TRP A 22 -6.865 4.472 -1.738 1.00 0.60 C ATOM 371 CE3 TRP A 22 -6.629 2.851 -3.531 1.00 0.57 C ATOM 372 CZ2 TRP A 22 -8.261 4.403 -1.824 1.00 0.77 C ATOM 373 CZ3 TRP A 22 -8.025 2.769 -3.628 1.00 0.74 C ATOM 374 CH2 TRP A 22 -8.834 3.561 -2.794 1.00 0.84 C ATOM 0 H TRP A 22 -1.838 5.627 -3.217 1.00 0.32 H new ATOM 0 HA TRP A 22 -2.461 3.562 -1.237 1.00 0.37 H new ATOM 0 HB2 TRP A 22 -3.317 4.274 -4.018 1.00 0.40 H new ATOM 0 HB3 TRP A 22 -3.575 2.645 -3.425 1.00 0.40 H new ATOM 0 HD1 TRP A 22 -3.832 5.531 -0.957 1.00 0.44 H new ATOM 0 HE1 TRP A 22 -6.270 5.763 -0.150 1.00 0.53 H new ATOM 0 HE3 TRP A 22 -6.012 2.233 -4.166 1.00 0.57 H new ATOM 0 HZ2 TRP A 22 -8.884 4.984 -1.160 1.00 0.77 H new ATOM 0 HZ3 TRP A 22 -8.479 2.098 -4.343 1.00 0.74 H new ATOM 0 HH2 TRP A 22 -9.908 3.522 -2.900 1.00 0.84 H new ATOM 385 N LEU A 23 -1.339 1.528 -2.443 1.00 0.39 N ATOM 386 CA LEU A 23 -0.476 0.472 -2.935 1.00 0.41 C ATOM 387 C LEU A 23 -1.161 -0.865 -2.684 1.00 0.45 C ATOM 388 O LEU A 23 -2.186 -0.914 -1.999 1.00 0.51 O ATOM 389 CB LEU A 23 0.895 0.579 -2.251 1.00 0.44 C ATOM 390 CG LEU A 23 0.849 0.532 -0.720 1.00 0.56 C ATOM 391 CD1 LEU A 23 0.639 -0.906 -0.277 1.00 0.66 C ATOM 392 CD2 LEU A 23 2.182 1.062 -0.183 1.00 0.67 C ATOM 0 H LEU A 23 -2.110 1.194 -1.865 1.00 0.39 H new ATOM 0 HA LEU A 23 -0.304 0.562 -4.008 1.00 0.41 H new ATOM 0 HB2 LEU A 23 1.529 -0.233 -2.608 1.00 0.44 H new ATOM 0 HB3 LEU A 23 1.368 1.511 -2.559 1.00 0.44 H new ATOM 0 HG LEU A 23 0.032 1.143 -0.337 1.00 0.56 H new ATOM 0 HD11 LEU A 23 0.605 -0.950 0.812 1.00 0.66 H new ATOM 0 HD12 LEU A 23 -0.301 -1.279 -0.685 1.00 0.66 H new ATOM 0 HD13 LEU A 23 1.462 -1.522 -0.639 1.00 0.66 H new ATOM 0 HD21 LEU A 23 2.171 1.037 0.907 1.00 0.67 H new ATOM 0 HD22 LEU A 23 2.997 0.439 -0.552 1.00 0.67 H new ATOM 0 HD23 LEU A 23 2.328 2.088 -0.521 1.00 0.67 H new ATOM 404 N ILE A 24 -0.580 -1.948 -3.199 1.00 0.44 N ATOM 405 CA ILE A 24 -1.122 -3.284 -3.103 1.00 0.46 C ATOM 406 C ILE A 24 -0.132 -4.154 -2.351 1.00 0.50 C ATOM 407 O ILE A 24 0.846 -4.653 -2.919 1.00 0.60 O ATOM 408 CB ILE A 24 -1.412 -3.886 -4.485 1.00 0.53 C ATOM 409 CG1 ILE A 24 -2.336 -2.999 -5.309 1.00 0.53 C ATOM 410 CG2 ILE A 24 -2.013 -5.297 -4.356 1.00 0.66 C ATOM 411 CD1 ILE A 24 -3.643 -2.675 -4.590 1.00 2.33 C ATOM 0 H ILE A 24 0.304 -1.909 -3.706 1.00 0.44 H new ATOM 0 HA ILE A 24 -2.071 -3.238 -2.570 1.00 0.46 H new ATOM 0 HB ILE A 24 -0.458 -3.954 -5.008 1.00 0.53 H new ATOM 0 HG12 ILE A 24 -1.820 -2.070 -5.550 1.00 0.53 H new ATOM 0 HG13 ILE A 24 -2.560 -3.494 -6.254 1.00 0.53 H new ATOM 0 HG21 ILE A 24 -2.209 -5.701 -5.349 1.00 0.66 H new ATOM 0 HG22 ILE A 24 -1.310 -5.945 -3.833 1.00 0.66 H new ATOM 0 HG23 ILE A 24 -2.946 -5.245 -3.795 1.00 0.66 H new ATOM 0 HD11 ILE A 24 -4.260 -2.040 -5.226 1.00 2.33 H new ATOM 0 HD12 ILE A 24 -4.177 -3.600 -4.372 1.00 2.33 H new ATOM 0 HD13 ILE A 24 -3.426 -2.153 -3.658 1.00 2.33 H new ATOM 423 N LEU A 25 -0.389 -4.328 -1.059 1.00 0.56 N ATOM 424 CA LEU A 25 0.411 -5.175 -0.209 1.00 0.61 C ATOM 425 C LEU A 25 -0.370 -6.412 0.173 1.00 0.77 C ATOM 426 O LEU A 25 -1.171 -6.377 1.089 1.00 1.25 O ATOM 427 CB LEU A 25 0.853 -4.388 1.021 1.00 0.61 C ATOM 428 CG LEU A 25 2.178 -3.685 0.764 1.00 0.48 C ATOM 429 CD1 LEU A 25 2.487 -2.782 1.934 1.00 0.55 C ATOM 430 CD2 LEU A 25 3.312 -4.668 0.620 1.00 0.66 C ATOM 0 H LEU A 25 -1.167 -3.877 -0.577 1.00 0.56 H new ATOM 0 HA LEU A 25 1.303 -5.500 -0.745 1.00 0.61 H new ATOM 0 HB2 LEU A 25 0.091 -3.654 1.282 1.00 0.61 H new ATOM 0 HB3 LEU A 25 0.952 -5.061 1.873 1.00 0.61 H new ATOM 0 HG LEU A 25 2.084 -3.121 -0.164 1.00 0.48 H new ATOM 0 HD11 LEU A 25 3.435 -2.273 1.760 1.00 0.55 H new ATOM 0 HD12 LEU A 25 1.693 -2.043 2.043 1.00 0.55 H new ATOM 0 HD13 LEU A 25 2.556 -3.377 2.845 1.00 0.55 H new ATOM 0 HD21 LEU A 25 4.241 -4.128 0.438 1.00 0.66 H new ATOM 0 HD22 LEU A 25 3.406 -5.252 1.536 1.00 0.66 H new ATOM 0 HD23 LEU A 25 3.110 -5.336 -0.217 1.00 0.66 H new ATOM 442 N HIS A 26 -0.126 -7.519 -0.515 1.00 0.63 N ATOM 443 CA HIS A 26 -0.743 -8.801 -0.271 1.00 0.72 C ATOM 444 C HIS A 26 -2.222 -8.708 -0.597 1.00 0.82 C ATOM 445 O HIS A 26 -3.017 -8.697 0.329 1.00 1.39 O ATOM 446 CB HIS A 26 -0.496 -9.293 1.174 1.00 0.78 C ATOM 447 CG HIS A 26 0.806 -10.011 1.353 1.00 1.34 C ATOM 448 ND1 HIS A 26 2.003 -9.467 1.737 1.00 2.12 N flip ATOM 449 CD2 HIS A 26 0.990 -11.358 1.154 1.00 2.03 C flip ATOM 450 CE1 HIS A 26 2.937 -10.503 1.758 1.00 2.98 C flip ATOM 451 NE2 HIS A 26 2.287 -11.621 1.397 1.00 2.96 N flip ATOM 0 H HIS A 26 0.537 -7.541 -1.290 1.00 0.63 H new ATOM 0 HA HIS A 26 -0.285 -9.546 -0.921 1.00 0.72 H new ATOM 0 HB2 HIS A 26 -0.525 -8.438 1.849 1.00 0.78 H new ATOM 0 HB3 HIS A 26 -1.310 -9.957 1.466 1.00 0.78 H new ATOM 0 HD2 HIS A 26 0.235 -12.072 0.858 1.00 2.03 H new ATOM 0 HE1 HIS A 26 3.983 -10.421 2.015 1.00 2.98 H new ATOM 0 HE2 HIS A 26 2.717 -12.543 1.318 1.00 2.96 H new ATOM 459 N HIS A 27 -2.600 -8.757 -1.889 1.00 0.65 N ATOM 460 CA HIS A 27 -3.998 -8.716 -2.337 1.00 0.73 C ATOM 461 C HIS A 27 -4.883 -7.853 -1.441 1.00 0.70 C ATOM 462 O HIS A 27 -5.995 -8.226 -1.093 1.00 0.85 O ATOM 463 CB HIS A 27 -4.558 -10.154 -2.437 1.00 0.88 C ATOM 464 CG HIS A 27 -4.385 -11.025 -1.208 1.00 1.87 C ATOM 465 ND1 HIS A 27 -3.227 -11.636 -0.803 1.00 3.16 N flip ATOM 466 CD2 HIS A 27 -5.374 -11.391 -0.319 1.00 2.65 C flip ATOM 467 CE1 HIS A 27 -3.505 -12.377 0.348 1.00 3.77 C flip ATOM 468 NE2 HIS A 27 -4.815 -12.210 0.592 1.00 3.43 N flip ATOM 0 H HIS A 27 -1.932 -8.827 -2.657 1.00 0.65 H new ATOM 0 HA HIS A 27 -4.010 -8.249 -3.322 1.00 0.73 H new ATOM 0 HB2 HIS A 27 -5.622 -10.093 -2.667 1.00 0.88 H new ATOM 0 HB3 HIS A 27 -4.078 -10.651 -3.280 1.00 0.88 H new ATOM 0 HD2 HIS A 27 -6.407 -11.078 -0.348 1.00 2.65 H new ATOM 0 HE1 HIS A 27 -2.807 -12.965 0.925 1.00 3.77 H new ATOM 0 HE2 HIS A 27 -5.319 -12.645 1.364 1.00 3.43 H new ATOM 476 N LYS A 28 -4.374 -6.671 -1.099 1.00 0.58 N ATOM 477 CA LYS A 28 -5.039 -5.716 -0.244 1.00 0.57 C ATOM 478 C LYS A 28 -4.569 -4.337 -0.650 1.00 0.50 C ATOM 479 O LYS A 28 -3.466 -4.202 -1.173 1.00 0.60 O ATOM 480 CB LYS A 28 -4.649 -5.990 1.205 1.00 0.64 C ATOM 481 CG LYS A 28 -5.589 -6.986 1.898 1.00 0.89 C ATOM 482 CD LYS A 28 -4.838 -8.126 2.585 1.00 1.30 C ATOM 483 CE LYS A 28 -5.657 -8.685 3.739 1.00 1.56 C ATOM 484 NZ LYS A 28 -4.955 -9.831 4.356 1.00 2.49 N ATOM 0 H LYS A 28 -3.461 -6.351 -1.423 1.00 0.58 H new ATOM 0 HA LYS A 28 -6.122 -5.791 -0.338 1.00 0.57 H new ATOM 0 HB2 LYS A 28 -3.631 -6.378 1.235 1.00 0.64 H new ATOM 0 HB3 LYS A 28 -4.649 -5.052 1.760 1.00 0.64 H new ATOM 0 HG2 LYS A 28 -6.192 -6.457 2.636 1.00 0.89 H new ATOM 0 HG3 LYS A 28 -6.278 -7.401 1.162 1.00 0.89 H new ATOM 0 HD2 LYS A 28 -4.627 -8.916 1.865 1.00 1.30 H new ATOM 0 HD3 LYS A 28 -3.877 -7.766 2.954 1.00 1.30 H new ATOM 0 HE2 LYS A 28 -5.825 -7.908 4.485 1.00 1.56 H new ATOM 0 HE3 LYS A 28 -6.637 -9.000 3.380 1.00 1.56 H new ATOM 0 HZ1 LYS A 28 -5.524 -10.204 5.143 1.00 2.49 H new ATOM 0 HZ2 LYS A 28 -4.816 -10.577 3.645 1.00 2.49 H new ATOM 0 HZ3 LYS A 28 -4.030 -9.519 4.715 1.00 2.49 H new ATOM 498 N VAL A 29 -5.386 -3.330 -0.379 1.00 0.43 N ATOM 499 CA VAL A 29 -5.181 -1.960 -0.776 1.00 0.38 C ATOM 500 C VAL A 29 -4.952 -1.170 0.504 1.00 0.38 C ATOM 501 O VAL A 29 -5.819 -1.122 1.379 1.00 0.40 O ATOM 502 CB VAL A 29 -6.409 -1.497 -1.574 1.00 0.32 C ATOM 503 CG1 VAL A 29 -6.643 -0.012 -1.453 1.00 0.70 C ATOM 504 CG2 VAL A 29 -6.284 -1.826 -3.044 1.00 0.65 C ATOM 0 H VAL A 29 -6.249 -3.461 0.149 1.00 0.43 H new ATOM 0 HA VAL A 29 -4.318 -1.818 -1.427 1.00 0.38 H new ATOM 0 HB VAL A 29 -7.252 -2.037 -1.142 1.00 0.32 H new ATOM 0 HG11 VAL A 29 -7.522 0.266 -2.035 1.00 0.70 H new ATOM 0 HG12 VAL A 29 -6.803 0.247 -0.406 1.00 0.70 H new ATOM 0 HG13 VAL A 29 -5.773 0.525 -1.831 1.00 0.70 H new ATOM 0 HG21 VAL A 29 -7.174 -1.481 -3.571 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -5.404 -1.330 -3.454 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -6.184 -2.904 -3.168 1.00 0.65 H new ATOM 514 N TYR A 30 -3.777 -0.562 0.627 1.00 0.44 N ATOM 515 CA TYR A 30 -3.415 0.245 1.765 1.00 0.49 C ATOM 516 C TYR A 30 -3.228 1.689 1.334 1.00 0.45 C ATOM 517 O TYR A 30 -3.070 1.945 0.143 1.00 0.50 O ATOM 518 CB TYR A 30 -2.107 -0.310 2.296 1.00 0.64 C ATOM 519 CG TYR A 30 -2.217 -1.661 2.960 1.00 0.61 C ATOM 520 CD1 TYR A 30 -2.236 -2.822 2.176 1.00 1.63 C ATOM 521 CD2 TYR A 30 -2.339 -1.763 4.355 1.00 2.12 C ATOM 522 CE1 TYR A 30 -2.305 -4.075 2.796 1.00 1.70 C ATOM 523 CE2 TYR A 30 -2.435 -3.025 4.964 1.00 2.07 C ATOM 524 CZ TYR A 30 -2.363 -4.195 4.194 1.00 0.66 C ATOM 525 OH TYR A 30 -2.443 -5.418 4.787 1.00 0.76 O ATOM 0 H TYR A 30 -3.043 -0.623 -0.079 1.00 0.44 H new ATOM 0 HA TYR A 30 -4.191 0.218 2.530 1.00 0.49 H new ATOM 0 HB2 TYR A 30 -1.398 -0.382 1.472 1.00 0.64 H new ATOM 0 HB3 TYR A 30 -1.692 0.399 3.012 1.00 0.64 H new ATOM 0 HD1 TYR A 30 -2.198 -2.751 1.099 1.00 1.63 H new ATOM 0 HD2 TYR A 30 -2.359 -0.869 4.961 1.00 2.12 H new ATOM 0 HE1 TYR A 30 -2.314 -4.967 2.187 1.00 1.70 H new ATOM 0 HE2 TYR A 30 -2.565 -3.095 6.034 1.00 2.07 H new ATOM 0 HH TYR A 30 -2.183 -5.343 5.729 1.00 0.76 H new ATOM 535 N ASP A 31 -3.179 2.605 2.305 1.00 0.44 N ATOM 536 CA ASP A 31 -2.994 4.030 2.069 1.00 0.38 C ATOM 537 C ASP A 31 -1.849 4.543 2.927 1.00 0.47 C ATOM 538 O ASP A 31 -2.030 4.999 4.056 1.00 0.96 O ATOM 539 CB ASP A 31 -4.284 4.801 2.357 1.00 0.48 C ATOM 540 CG ASP A 31 -4.322 6.127 1.603 1.00 0.56 C ATOM 541 OD1 ASP A 31 -3.257 6.555 1.100 1.00 1.68 O ATOM 542 OD2 ASP A 31 -5.440 6.663 1.436 1.00 1.72 O ATOM 0 H ASP A 31 -3.269 2.368 3.293 1.00 0.44 H new ATOM 0 HA ASP A 31 -2.745 4.187 1.019 1.00 0.38 H new ATOM 0 HB2 ASP A 31 -5.143 4.194 2.072 1.00 0.48 H new ATOM 0 HB3 ASP A 31 -4.367 4.987 3.428 1.00 0.48 H new ATOM 547 N LEU A 32 -0.628 4.463 2.414 1.00 0.38 N ATOM 548 CA LEU A 32 0.551 4.879 3.148 1.00 0.57 C ATOM 549 C LEU A 32 0.809 6.368 2.958 1.00 0.56 C ATOM 550 O LEU A 32 1.949 6.810 2.910 1.00 0.90 O ATOM 551 CB LEU A 32 1.748 4.015 2.765 1.00 0.76 C ATOM 552 CG LEU A 32 1.547 2.508 3.046 1.00 0.58 C ATOM 553 CD1 LEU A 32 2.832 1.883 3.573 1.00 0.94 C ATOM 554 CD2 LEU A 32 0.457 2.154 4.055 1.00 0.74 C ATOM 0 H LEU A 32 -0.432 4.108 1.478 1.00 0.38 H new ATOM 0 HA LEU A 32 0.381 4.729 4.214 1.00 0.57 H new ATOM 0 HB2 LEU A 32 1.958 4.152 1.704 1.00 0.76 H new ATOM 0 HB3 LEU A 32 2.625 4.363 3.311 1.00 0.76 H new ATOM 0 HG LEU A 32 1.241 2.117 2.076 1.00 0.58 H new ATOM 0 HD11 LEU A 32 2.669 0.822 3.764 1.00 0.94 H new ATOM 0 HD12 LEU A 32 3.624 2.001 2.833 1.00 0.94 H new ATOM 0 HD13 LEU A 32 3.124 2.378 4.499 1.00 0.94 H new ATOM 0 HD21 LEU A 32 0.407 1.071 4.172 1.00 0.74 H new ATOM 0 HD22 LEU A 32 0.689 2.612 5.017 1.00 0.74 H new ATOM 0 HD23 LEU A 32 -0.504 2.525 3.698 1.00 0.74 H new ATOM 566 N THR A 33 -0.260 7.153 2.855 1.00 0.39 N ATOM 567 CA THR A 33 -0.188 8.595 2.672 1.00 0.37 C ATOM 568 C THR A 33 0.163 9.272 3.979 1.00 0.41 C ATOM 569 O THR A 33 1.115 10.039 4.052 1.00 0.49 O ATOM 570 CB THR A 33 -1.484 9.122 2.060 1.00 0.44 C ATOM 571 OG1 THR A 33 -1.133 9.798 0.881 1.00 1.02 O ATOM 572 CG2 THR A 33 -2.274 10.111 2.903 1.00 0.87 C ATOM 0 H THR A 33 -1.215 6.797 2.897 1.00 0.39 H new ATOM 0 HA THR A 33 0.609 8.832 1.968 1.00 0.37 H new ATOM 0 HB THR A 33 -2.126 8.250 1.932 1.00 0.44 H new ATOM 0 HG1 THR A 33 -1.269 10.761 1.003 1.00 1.02 H new ATOM 0 HG21 THR A 33 -3.172 10.413 2.364 1.00 0.87 H new ATOM 0 HG22 THR A 33 -2.557 9.641 3.845 1.00 0.87 H new ATOM 0 HG23 THR A 33 -1.660 10.989 3.105 1.00 0.87 H new ATOM 580 N LYS A 34 -0.583 8.977 5.043 1.00 0.46 N ATOM 581 CA LYS A 34 -0.321 9.599 6.321 1.00 0.53 C ATOM 582 C LYS A 34 0.903 8.959 6.949 1.00 0.52 C ATOM 583 O LYS A 34 1.421 9.460 7.935 1.00 0.65 O ATOM 584 CB LYS A 34 -1.582 9.477 7.182 1.00 0.70 C ATOM 585 CG LYS A 34 -1.676 8.224 8.071 1.00 2.75 C ATOM 586 CD LYS A 34 -1.181 8.499 9.501 1.00 2.37 C ATOM 587 CE LYS A 34 -1.713 7.425 10.453 1.00 4.31 C ATOM 588 NZ LYS A 34 -2.522 8.007 11.546 1.00 4.12 N ATOM 0 H LYS A 34 -1.362 8.319 5.037 1.00 0.46 H new ATOM 0 HA LYS A 34 -0.096 10.660 6.217 1.00 0.53 H new ATOM 0 HB2 LYS A 34 -1.647 10.357 7.822 1.00 0.70 H new ATOM 0 HB3 LYS A 34 -2.450 9.496 6.523 1.00 0.70 H new ATOM 0 HG2 LYS A 34 -2.709 7.879 8.104 1.00 2.75 H new ATOM 0 HG3 LYS A 34 -1.086 7.421 7.630 1.00 2.75 H new ATOM 0 HD2 LYS A 34 -0.091 8.508 9.522 1.00 2.37 H new ATOM 0 HD3 LYS A 34 -1.515 9.484 9.827 1.00 2.37 H new ATOM 0 HE2 LYS A 34 -2.319 6.712 9.894 1.00 4.31 H new ATOM 0 HE3 LYS A 34 -0.877 6.869 10.877 1.00 4.31 H new ATOM 0 HZ1 LYS A 34 -2.863 7.247 12.168 1.00 4.12 H new ATOM 0 HZ2 LYS A 34 -1.938 8.668 12.096 1.00 4.12 H new ATOM 0 HZ3 LYS A 34 -3.335 8.516 11.143 1.00 4.12 H new ATOM 602 N PHE A 35 1.337 7.836 6.377 1.00 0.43 N ATOM 603 CA PHE A 35 2.446 7.074 6.864 1.00 0.44 C ATOM 604 C PHE A 35 3.694 7.427 6.100 1.00 0.36 C ATOM 605 O PHE A 35 4.746 6.989 6.522 1.00 0.39 O ATOM 606 CB PHE A 35 2.166 5.600 6.649 1.00 0.50 C ATOM 607 CG PHE A 35 3.145 4.671 7.342 1.00 0.47 C ATOM 608 CD1 PHE A 35 3.484 4.826 8.700 1.00 1.32 C ATOM 609 CD2 PHE A 35 3.732 3.638 6.602 1.00 1.54 C ATOM 610 CE1 PHE A 35 4.388 3.945 9.314 1.00 1.32 C ATOM 611 CE2 PHE A 35 4.629 2.756 7.210 1.00 1.54 C ATOM 612 CZ PHE A 35 4.972 2.914 8.565 1.00 0.50 C ATOM 0 H PHE A 35 0.905 7.436 5.544 1.00 0.43 H new ATOM 0 HA PHE A 35 2.586 7.294 7.922 1.00 0.44 H new ATOM 0 HB2 PHE A 35 1.159 5.378 7.003 1.00 0.50 H new ATOM 0 HB3 PHE A 35 2.181 5.392 5.579 1.00 0.50 H new ATOM 0 HD1 PHE A 35 3.045 5.629 9.274 1.00 1.32 H new ATOM 0 HD2 PHE A 35 3.490 3.522 5.556 1.00 1.54 H new ATOM 0 HE1 PHE A 35 4.633 4.061 10.360 1.00 1.32 H new ATOM 0 HE2 PHE A 35 5.061 1.949 6.637 1.00 1.54 H new ATOM 0 HZ PHE A 35 5.682 2.244 9.026 1.00 0.50 H new ATOM 622 N LEU A 36 3.587 8.189 5.007 1.00 0.30 N ATOM 623 CA LEU A 36 4.721 8.592 4.196 1.00 0.33 C ATOM 624 C LEU A 36 5.875 9.029 5.083 1.00 0.51 C ATOM 625 O LEU A 36 6.767 8.240 5.352 1.00 0.67 O ATOM 626 CB LEU A 36 4.300 9.702 3.213 1.00 0.36 C ATOM 627 CG LEU A 36 3.887 9.238 1.811 1.00 0.54 C ATOM 628 CD1 LEU A 36 3.629 10.463 0.929 1.00 1.15 C ATOM 629 CD2 LEU A 36 4.937 8.296 1.222 1.00 0.80 C ATOM 0 H LEU A 36 2.695 8.544 4.663 1.00 0.30 H new ATOM 0 HA LEU A 36 5.065 7.741 3.608 1.00 0.33 H new ATOM 0 HB2 LEU A 36 3.467 10.252 3.652 1.00 0.36 H new ATOM 0 HB3 LEU A 36 5.128 10.404 3.112 1.00 0.36 H new ATOM 0 HG LEU A 36 2.961 8.666 1.866 1.00 0.54 H new ATOM 0 HD11 LEU A 36 3.335 10.137 -0.069 1.00 1.15 H new ATOM 0 HD12 LEU A 36 2.830 11.063 1.365 1.00 1.15 H new ATOM 0 HD13 LEU A 36 4.538 11.061 0.862 1.00 1.15 H new ATOM 0 HD21 LEU A 36 4.624 7.979 0.227 1.00 0.80 H new ATOM 0 HD22 LEU A 36 5.893 8.814 1.154 1.00 0.80 H new ATOM 0 HD23 LEU A 36 5.043 7.422 1.865 1.00 0.80 H new ATOM 641 N GLU A 37 5.842 10.254 5.595 1.00 0.77 N ATOM 642 CA GLU A 37 6.901 10.746 6.471 1.00 1.01 C ATOM 643 C GLU A 37 6.852 10.073 7.845 1.00 1.01 C ATOM 644 O GLU A 37 7.729 10.281 8.677 1.00 1.60 O ATOM 645 CB GLU A 37 6.752 12.262 6.603 1.00 1.22 C ATOM 646 CG GLU A 37 7.067 12.955 5.270 1.00 1.66 C ATOM 647 CD GLU A 37 6.246 14.233 5.110 1.00 1.69 C ATOM 648 OE1 GLU A 37 6.512 15.193 5.864 1.00 2.28 O ATOM 649 OE2 GLU A 37 5.341 14.220 4.243 1.00 2.87 O ATOM 0 H GLU A 37 5.094 10.925 5.419 1.00 0.77 H new ATOM 0 HA GLU A 37 7.870 10.502 6.036 1.00 1.01 H new ATOM 0 HB2 GLU A 37 5.737 12.507 6.915 1.00 1.22 H new ATOM 0 HB3 GLU A 37 7.422 12.632 7.379 1.00 1.22 H new ATOM 0 HG2 GLU A 37 8.130 13.193 5.222 1.00 1.66 H new ATOM 0 HG3 GLU A 37 6.855 12.276 4.444 1.00 1.66 H new ATOM 656 N GLU A 38 5.830 9.260 8.098 1.00 0.54 N ATOM 657 CA GLU A 38 5.670 8.524 9.336 1.00 0.56 C ATOM 658 C GLU A 38 6.234 7.099 9.216 1.00 0.53 C ATOM 659 O GLU A 38 6.034 6.302 10.129 1.00 0.78 O ATOM 660 CB GLU A 38 4.179 8.560 9.719 1.00 0.71 C ATOM 661 CG GLU A 38 3.913 9.102 11.128 1.00 1.02 C ATOM 662 CD GLU A 38 3.626 7.987 12.135 1.00 1.69 C ATOM 663 OE1 GLU A 38 2.604 7.288 11.936 1.00 2.04 O ATOM 664 OE2 GLU A 38 4.391 7.890 13.120 1.00 3.14 O ATOM 0 H GLU A 38 5.077 9.095 7.430 1.00 0.54 H new ATOM 0 HA GLU A 38 6.245 8.988 10.137 1.00 0.56 H new ATOM 0 HB2 GLU A 38 3.643 9.175 8.996 1.00 0.71 H new ATOM 0 HB3 GLU A 38 3.770 7.552 9.645 1.00 0.71 H new ATOM 0 HG2 GLU A 38 4.776 9.677 11.463 1.00 1.02 H new ATOM 0 HG3 GLU A 38 3.066 9.787 11.097 1.00 1.02 H new ATOM 671 N HIS A 39 6.935 6.765 8.119 1.00 0.49 N ATOM 672 CA HIS A 39 7.478 5.432 7.873 1.00 0.49 C ATOM 673 C HIS A 39 8.929 5.419 8.342 1.00 0.57 C ATOM 674 O HIS A 39 9.737 6.188 7.824 1.00 0.95 O ATOM 675 CB HIS A 39 7.348 5.031 6.401 1.00 0.54 C ATOM 676 CG HIS A 39 7.944 3.686 5.995 1.00 0.41 C ATOM 677 ND1 HIS A 39 8.726 3.491 4.888 1.00 0.59 N ATOM 678 CD2 HIS A 39 7.700 2.438 6.517 1.00 0.40 C ATOM 679 CE1 HIS A 39 8.938 2.184 4.726 1.00 0.60 C ATOM 680 NE2 HIS A 39 8.283 1.486 5.664 1.00 0.39 N ATOM 0 H HIS A 39 7.139 7.428 7.372 1.00 0.49 H new ATOM 0 HA HIS A 39 6.907 4.691 8.433 1.00 0.49 H new ATOM 0 HB2 HIS A 39 6.289 5.024 6.144 1.00 0.54 H new ATOM 0 HB3 HIS A 39 7.818 5.806 5.796 1.00 0.54 H new ATOM 0 HD1 HIS A 39 9.089 4.228 4.283 1.00 0.59 H new ATOM 0 HD2 HIS A 39 7.155 2.226 7.425 1.00 0.40 H new ATOM 0 HE1 HIS A 39 9.550 1.750 3.949 1.00 0.60 H new ATOM 688 N PRO A 40 9.264 4.579 9.331 1.00 0.53 N ATOM 689 CA PRO A 40 10.611 4.448 9.851 1.00 0.58 C ATOM 690 C PRO A 40 11.496 3.713 8.839 1.00 1.13 C ATOM 691 O PRO A 40 11.725 2.511 8.946 1.00 2.05 O ATOM 692 CB PRO A 40 10.463 3.714 11.190 1.00 0.76 C ATOM 693 CG PRO A 40 9.106 3.014 11.130 1.00 1.23 C ATOM 694 CD PRO A 40 8.343 3.681 9.996 1.00 0.97 C ATOM 0 HA PRO A 40 11.105 5.406 10.013 1.00 0.58 H new ATOM 0 HB2 PRO A 40 11.269 2.994 11.333 1.00 0.76 H new ATOM 0 HB3 PRO A 40 10.507 4.412 12.026 1.00 0.76 H new ATOM 0 HG2 PRO A 40 9.225 1.946 10.946 1.00 1.23 H new ATOM 0 HG3 PRO A 40 8.571 3.117 12.074 1.00 1.23 H new ATOM 0 HD2 PRO A 40 7.961 2.936 9.298 1.00 0.97 H new ATOM 0 HD3 PRO A 40 7.482 4.228 10.381 1.00 0.97 H new ATOM 702 N GLY A 41 12.000 4.441 7.841 1.00 0.81 N ATOM 703 CA GLY A 41 12.891 3.883 6.843 1.00 1.32 C ATOM 704 C GLY A 41 13.005 4.810 5.645 1.00 0.90 C ATOM 705 O GLY A 41 14.064 5.382 5.407 1.00 1.05 O ATOM 0 H GLY A 41 11.798 5.432 7.709 1.00 0.81 H new ATOM 0 HA2 GLY A 41 13.877 3.721 7.279 1.00 1.32 H new ATOM 0 HA3 GLY A 41 12.521 2.909 6.522 1.00 1.32 H new ATOM 709 N GLY A 42 11.920 4.946 4.887 1.00 0.72 N ATOM 710 CA GLY A 42 11.881 5.798 3.713 1.00 0.80 C ATOM 711 C GLY A 42 10.462 6.285 3.494 1.00 0.62 C ATOM 712 O GLY A 42 9.579 6.019 4.291 1.00 1.01 O ATOM 0 H GLY A 42 11.041 4.464 5.075 1.00 0.72 H new ATOM 0 HA2 GLY A 42 12.553 6.646 3.843 1.00 0.80 H new ATOM 0 HA3 GLY A 42 12.228 5.248 2.838 1.00 0.80 H new ATOM 716 N GLU A 43 10.235 6.957 2.383 1.00 0.87 N ATOM 717 CA GLU A 43 8.943 7.485 1.960 1.00 0.70 C ATOM 718 C GLU A 43 8.739 7.361 0.457 1.00 0.60 C ATOM 719 O GLU A 43 7.646 7.056 -0.021 1.00 0.48 O ATOM 720 CB GLU A 43 8.895 8.974 2.264 1.00 0.85 C ATOM 721 CG GLU A 43 8.943 9.275 3.756 1.00 2.07 C ATOM 722 CD GLU A 43 10.255 9.915 4.189 1.00 3.05 C ATOM 723 OE1 GLU A 43 10.567 10.987 3.627 1.00 3.07 O ATOM 724 OE2 GLU A 43 10.925 9.329 5.067 1.00 4.66 O ATOM 0 H GLU A 43 10.978 7.162 1.716 1.00 0.87 H new ATOM 0 HA GLU A 43 8.178 6.916 2.488 1.00 0.70 H new ATOM 0 HB2 GLU A 43 9.733 9.468 1.772 1.00 0.85 H new ATOM 0 HB3 GLU A 43 7.983 9.397 1.842 1.00 0.85 H new ATOM 0 HG2 GLU A 43 8.118 9.939 4.014 1.00 2.07 H new ATOM 0 HG3 GLU A 43 8.794 8.350 4.313 1.00 2.07 H new ATOM 731 N GLU A 44 9.790 7.631 -0.310 1.00 0.69 N ATOM 732 CA GLU A 44 9.743 7.463 -1.750 1.00 0.75 C ATOM 733 C GLU A 44 9.437 6.037 -2.114 1.00 0.70 C ATOM 734 O GLU A 44 8.703 5.820 -3.065 1.00 0.67 O ATOM 735 CB GLU A 44 11.060 7.840 -2.416 1.00 0.97 C ATOM 736 CG GLU A 44 12.199 6.810 -2.291 1.00 2.07 C ATOM 737 CD GLU A 44 12.795 6.749 -0.876 1.00 3.74 C ATOM 738 OE1 GLU A 44 12.086 6.324 0.070 1.00 5.10 O ATOM 739 OE2 GLU A 44 13.958 7.174 -0.739 1.00 4.35 O ATOM 0 H GLU A 44 10.684 7.968 0.047 1.00 0.69 H new ATOM 0 HA GLU A 44 8.956 8.128 -2.106 1.00 0.75 H new ATOM 0 HB2 GLU A 44 10.871 8.017 -3.475 1.00 0.97 H new ATOM 0 HB3 GLU A 44 11.402 8.784 -1.991 1.00 0.97 H new ATOM 0 HG2 GLU A 44 11.823 5.824 -2.564 1.00 2.07 H new ATOM 0 HG3 GLU A 44 12.987 7.059 -3.002 1.00 2.07 H new ATOM 746 N VAL A 45 9.948 5.072 -1.347 1.00 0.72 N ATOM 747 CA VAL A 45 9.665 3.671 -1.610 1.00 0.73 C ATOM 748 C VAL A 45 8.169 3.426 -1.656 1.00 0.68 C ATOM 749 O VAL A 45 7.683 2.539 -2.358 1.00 0.73 O ATOM 750 CB VAL A 45 10.316 2.808 -0.526 1.00 0.75 C ATOM 751 CG1 VAL A 45 11.826 2.759 -0.732 1.00 1.04 C ATOM 752 CG2 VAL A 45 9.978 3.243 0.911 1.00 1.08 C ATOM 0 H VAL A 45 10.556 5.239 -0.545 1.00 0.72 H new ATOM 0 HA VAL A 45 10.079 3.401 -2.581 1.00 0.73 H new ATOM 0 HB VAL A 45 9.893 1.810 -0.637 1.00 0.75 H new ATOM 0 HG11 VAL A 45 12.279 2.143 0.044 1.00 1.04 H new ATOM 0 HG12 VAL A 45 12.046 2.331 -1.710 1.00 1.04 H new ATOM 0 HG13 VAL A 45 12.234 3.768 -0.678 1.00 1.04 H new ATOM 0 HG21 VAL A 45 10.478 2.581 1.619 1.00 1.08 H new ATOM 0 HG22 VAL A 45 10.316 4.267 1.070 1.00 1.08 H new ATOM 0 HG23 VAL A 45 8.900 3.189 1.063 1.00 1.08 H new ATOM 762 N LEU A 46 7.424 4.268 -0.946 1.00 0.61 N ATOM 763 CA LEU A 46 5.989 3.993 -0.886 1.00 0.52 C ATOM 764 C LEU A 46 5.346 4.471 -2.176 1.00 0.54 C ATOM 765 O LEU A 46 4.374 3.877 -2.619 1.00 0.57 O ATOM 766 CB LEU A 46 5.378 4.676 0.322 1.00 0.47 C ATOM 767 CG LEU A 46 6.192 4.436 1.599 1.00 0.48 C ATOM 768 CD1 LEU A 46 5.315 4.696 2.807 1.00 0.59 C ATOM 769 CD2 LEU A 46 6.748 3.022 1.812 1.00 0.45 C ATOM 0 H LEU A 46 7.755 5.088 -0.438 1.00 0.61 H new ATOM 0 HA LEU A 46 5.815 2.922 -0.781 1.00 0.52 H new ATOM 0 HB2 LEU A 46 5.308 5.747 0.134 1.00 0.47 H new ATOM 0 HB3 LEU A 46 4.361 4.311 0.468 1.00 0.47 H new ATOM 0 HG LEU A 46 7.041 5.110 1.482 1.00 0.48 H new ATOM 0 HD11 LEU A 46 5.890 4.526 3.717 1.00 0.59 H new ATOM 0 HD12 LEU A 46 4.964 5.728 2.786 1.00 0.59 H new ATOM 0 HD13 LEU A 46 4.459 4.021 2.787 1.00 0.59 H new ATOM 0 HD21 LEU A 46 7.303 2.987 2.750 1.00 0.45 H new ATOM 0 HD22 LEU A 46 5.924 2.309 1.850 1.00 0.45 H new ATOM 0 HD23 LEU A 46 7.413 2.764 0.987 1.00 0.45 H new ATOM 781 N ARG A 47 5.919 5.505 -2.802 1.00 0.57 N ATOM 782 CA ARG A 47 5.523 6.026 -4.103 1.00 0.59 C ATOM 783 C ARG A 47 6.063 5.187 -5.254 1.00 0.63 C ATOM 784 O ARG A 47 5.396 5.063 -6.272 1.00 0.73 O ATOM 785 CB ARG A 47 6.010 7.470 -4.256 1.00 0.64 C ATOM 786 CG ARG A 47 5.126 8.417 -3.435 1.00 1.33 C ATOM 787 CD ARG A 47 5.952 9.255 -2.459 1.00 2.65 C ATOM 788 NE ARG A 47 6.672 10.337 -3.144 1.00 3.08 N ATOM 789 CZ ARG A 47 7.402 11.267 -2.520 1.00 4.45 C ATOM 790 NH1 ARG A 47 7.577 11.205 -1.199 1.00 5.58 N ATOM 791 NH2 ARG A 47 7.952 12.260 -3.222 1.00 5.17 N ATOM 0 H ARG A 47 6.701 6.018 -2.395 1.00 0.57 H new ATOM 0 HA ARG A 47 4.435 5.986 -4.147 1.00 0.59 H new ATOM 0 HB2 ARG A 47 7.046 7.549 -3.925 1.00 0.64 H new ATOM 0 HB3 ARG A 47 5.988 7.760 -5.307 1.00 0.64 H new ATOM 0 HG2 ARG A 47 4.577 9.077 -4.107 1.00 1.33 H new ATOM 0 HG3 ARG A 47 4.387 7.837 -2.882 1.00 1.33 H new ATOM 0 HD2 ARG A 47 5.296 9.679 -1.699 1.00 2.65 H new ATOM 0 HD3 ARG A 47 6.666 8.613 -1.942 1.00 2.65 H new ATOM 0 HE ARG A 47 6.611 10.382 -4.161 1.00 3.08 H new ATOM 0 HH11 ARG A 47 7.154 10.447 -0.663 1.00 5.58 H new ATOM 0 HH12 ARG A 47 8.134 11.915 -0.724 1.00 5.58 H new ATOM 0 HH21 ARG A 47 7.815 12.308 -4.232 1.00 5.17 H new ATOM 0 HH22 ARG A 47 8.510 12.971 -2.749 1.00 5.17 H new ATOM 805 N GLU A 48 7.240 4.589 -5.100 1.00 0.57 N ATOM 806 CA GLU A 48 7.883 3.784 -6.129 1.00 0.59 C ATOM 807 C GLU A 48 7.098 2.491 -6.316 1.00 0.57 C ATOM 808 O GLU A 48 7.126 1.899 -7.388 1.00 0.70 O ATOM 809 CB GLU A 48 9.337 3.496 -5.709 1.00 0.53 C ATOM 810 CG GLU A 48 10.373 4.106 -6.667 1.00 0.85 C ATOM 811 CD GLU A 48 11.021 3.063 -7.581 1.00 1.37 C ATOM 812 OE1 GLU A 48 11.569 2.081 -7.031 1.00 2.14 O ATOM 813 OE2 GLU A 48 10.995 3.285 -8.811 1.00 2.34 O ATOM 0 H GLU A 48 7.783 4.653 -4.239 1.00 0.57 H new ATOM 0 HA GLU A 48 7.897 4.319 -7.079 1.00 0.59 H new ATOM 0 HB2 GLU A 48 9.504 3.888 -4.706 1.00 0.53 H new ATOM 0 HB3 GLU A 48 9.488 2.418 -5.659 1.00 0.53 H new ATOM 0 HG2 GLU A 48 9.891 4.869 -7.278 1.00 0.85 H new ATOM 0 HG3 GLU A 48 11.148 4.606 -6.086 1.00 0.85 H new ATOM 820 N GLN A 49 6.353 2.090 -5.283 1.00 0.49 N ATOM 821 CA GLN A 49 5.475 0.937 -5.336 1.00 0.56 C ATOM 822 C GLN A 49 4.008 1.346 -5.233 1.00 0.56 C ATOM 823 O GLN A 49 3.114 0.500 -5.299 1.00 0.54 O ATOM 824 CB GLN A 49 5.850 0.002 -4.192 1.00 0.55 C ATOM 825 CG GLN A 49 7.283 -0.527 -4.321 1.00 0.57 C ATOM 826 CD GLN A 49 7.466 -1.349 -5.593 1.00 0.96 C ATOM 827 OE1 GLN A 49 6.499 -1.839 -6.154 1.00 1.78 O ATOM 828 NE2 GLN A 49 8.691 -1.520 -6.067 1.00 0.88 N ATOM 0 H GLN A 49 6.348 2.567 -4.381 1.00 0.49 H new ATOM 0 HA GLN A 49 5.598 0.433 -6.294 1.00 0.56 H new ATOM 0 HB2 GLN A 49 5.744 0.530 -3.244 1.00 0.55 H new ATOM 0 HB3 GLN A 49 5.155 -0.838 -4.169 1.00 0.55 H new ATOM 0 HG2 GLN A 49 7.981 0.310 -4.324 1.00 0.57 H new ATOM 0 HG3 GLN A 49 7.525 -1.140 -3.453 1.00 0.57 H new ATOM 0 HE21 GLN A 49 9.487 -1.103 -5.585 1.00 0.88 H new ATOM 0 HE22 GLN A 49 8.838 -2.069 -6.914 1.00 0.88 H new ATOM 837 N ALA A 50 3.741 2.640 -5.054 1.00 0.60 N ATOM 838 CA ALA A 50 2.387 3.142 -4.993 1.00 0.62 C ATOM 839 C ALA A 50 1.625 2.776 -6.257 1.00 0.49 C ATOM 840 O ALA A 50 2.199 2.635 -7.333 1.00 0.58 O ATOM 841 CB ALA A 50 2.353 4.656 -4.816 1.00 0.75 C ATOM 0 H ALA A 50 4.458 3.357 -4.949 1.00 0.60 H new ATOM 0 HA ALA A 50 1.914 2.679 -4.127 1.00 0.62 H new ATOM 0 HB1 ALA A 50 1.318 4.994 -4.775 1.00 0.75 H new ATOM 0 HB2 ALA A 50 2.860 4.925 -3.890 1.00 0.75 H new ATOM 0 HB3 ALA A 50 2.857 5.132 -5.657 1.00 0.75 H new ATOM 847 N GLY A 51 0.306 2.668 -6.122 1.00 0.36 N ATOM 848 CA GLY A 51 -0.591 2.223 -7.166 1.00 0.36 C ATOM 849 C GLY A 51 -0.092 0.944 -7.848 1.00 0.38 C ATOM 850 O GLY A 51 -0.367 0.739 -9.028 1.00 0.44 O ATOM 0 H GLY A 51 -0.176 2.897 -5.253 1.00 0.36 H new ATOM 0 HA2 GLY A 51 -1.580 2.046 -6.743 1.00 0.36 H new ATOM 0 HA3 GLY A 51 -0.700 3.012 -7.911 1.00 0.36 H new ATOM 854 N GLY A 52 0.656 0.105 -7.124 1.00 0.48 N ATOM 855 CA GLY A 52 1.383 -1.024 -7.668 1.00 0.51 C ATOM 856 C GLY A 52 1.578 -2.062 -6.573 1.00 0.56 C ATOM 857 O GLY A 52 1.038 -1.922 -5.478 1.00 0.66 O ATOM 0 H GLY A 52 0.769 0.204 -6.115 1.00 0.48 H new ATOM 0 HA2 GLY A 52 0.834 -1.457 -8.504 1.00 0.51 H new ATOM 0 HA3 GLY A 52 2.349 -0.699 -8.055 1.00 0.51 H new ATOM 861 N ASP A 53 2.300 -3.138 -6.867 1.00 0.55 N ATOM 862 CA ASP A 53 2.535 -4.257 -5.989 1.00 0.56 C ATOM 863 C ASP A 53 3.753 -3.996 -5.126 1.00 0.58 C ATOM 864 O ASP A 53 4.880 -4.295 -5.496 1.00 0.71 O ATOM 865 CB ASP A 53 2.691 -5.567 -6.778 1.00 0.58 C ATOM 866 CG ASP A 53 2.948 -5.462 -8.284 1.00 1.92 C ATOM 867 OD1 ASP A 53 3.790 -4.635 -8.695 1.00 3.27 O ATOM 868 OD2 ASP A 53 2.235 -6.180 -9.019 1.00 3.07 O ATOM 0 H ASP A 53 2.756 -3.250 -7.772 1.00 0.55 H new ATOM 0 HA ASP A 53 1.666 -4.370 -5.341 1.00 0.56 H new ATOM 0 HB2 ASP A 53 3.513 -6.130 -6.335 1.00 0.58 H new ATOM 0 HB3 ASP A 53 1.786 -6.157 -6.632 1.00 0.58 H new ATOM 873 N ALA A 54 3.526 -3.512 -3.909 1.00 0.59 N ATOM 874 CA ALA A 54 4.631 -3.295 -3.003 1.00 0.62 C ATOM 875 C ALA A 54 4.977 -4.578 -2.263 1.00 0.61 C ATOM 876 O ALA A 54 5.898 -4.572 -1.472 1.00 0.65 O ATOM 877 CB ALA A 54 4.286 -2.168 -2.030 1.00 0.72 C ATOM 0 H ALA A 54 2.607 -3.270 -3.540 1.00 0.59 H new ATOM 0 HA ALA A 54 5.510 -3.000 -3.575 1.00 0.62 H new ATOM 0 HB1 ALA A 54 5.121 -2.007 -1.348 1.00 0.72 H new ATOM 0 HB2 ALA A 54 4.092 -1.252 -2.588 1.00 0.72 H new ATOM 0 HB3 ALA A 54 3.399 -2.440 -1.458 1.00 0.72 H new ATOM 883 N THR A 55 4.247 -5.672 -2.460 1.00 0.59 N ATOM 884 CA THR A 55 4.405 -6.906 -1.713 1.00 0.63 C ATOM 885 C THR A 55 5.771 -7.508 -1.934 1.00 0.65 C ATOM 886 O THR A 55 6.403 -7.948 -0.983 1.00 0.62 O ATOM 887 CB THR A 55 3.330 -7.867 -2.205 1.00 0.69 C ATOM 888 OG1 THR A 55 2.083 -7.208 -2.250 1.00 1.08 O ATOM 889 CG2 THR A 55 3.208 -9.061 -1.275 1.00 1.04 C ATOM 0 H THR A 55 3.510 -5.721 -3.164 1.00 0.59 H new ATOM 0 HA THR A 55 4.307 -6.711 -0.645 1.00 0.63 H new ATOM 0 HB THR A 55 3.615 -8.210 -3.200 1.00 0.69 H new ATOM 0 HG1 THR A 55 1.510 -7.638 -2.919 1.00 1.08 H new ATOM 0 HG21 THR A 55 2.435 -9.734 -1.646 1.00 1.04 H new ATOM 0 HG22 THR A 55 4.160 -9.590 -1.235 1.00 1.04 H new ATOM 0 HG23 THR A 55 2.941 -8.718 -0.275 1.00 1.04 H new ATOM 897 N GLU A 56 6.238 -7.478 -3.179 1.00 0.73 N ATOM 898 CA GLU A 56 7.578 -7.913 -3.519 1.00 0.76 C ATOM 899 C GLU A 56 8.615 -7.206 -2.654 1.00 0.70 C ATOM 900 O GLU A 56 9.595 -7.828 -2.274 1.00 0.82 O ATOM 901 CB GLU A 56 7.824 -7.671 -5.015 1.00 0.91 C ATOM 902 CG GLU A 56 7.521 -6.221 -5.452 1.00 2.19 C ATOM 903 CD GLU A 56 8.751 -5.479 -5.973 1.00 3.35 C ATOM 904 OE1 GLU A 56 9.763 -5.523 -5.243 1.00 4.02 O ATOM 905 OE2 GLU A 56 8.668 -4.818 -7.029 1.00 4.34 O ATOM 0 H GLU A 56 5.693 -7.150 -3.977 1.00 0.73 H new ATOM 0 HA GLU A 56 7.675 -8.980 -3.319 1.00 0.76 H new ATOM 0 HB2 GLU A 56 8.863 -7.905 -5.249 1.00 0.91 H new ATOM 0 HB3 GLU A 56 7.205 -8.356 -5.594 1.00 0.91 H new ATOM 0 HG2 GLU A 56 6.757 -6.235 -6.229 1.00 2.19 H new ATOM 0 HG3 GLU A 56 7.105 -5.673 -4.606 1.00 2.19 H new ATOM 912 N ASN A 57 8.361 -5.955 -2.258 1.00 0.74 N ATOM 913 CA ASN A 57 9.232 -5.236 -1.349 1.00 0.74 C ATOM 914 C ASN A 57 8.949 -5.683 0.058 1.00 0.76 C ATOM 915 O ASN A 57 9.845 -6.198 0.709 1.00 0.87 O ATOM 916 CB ASN A 57 9.012 -3.723 -1.415 1.00 0.76 C ATOM 917 CG ASN A 57 10.025 -3.077 -2.331 1.00 0.91 C ATOM 918 OD1 ASN A 57 10.892 -2.334 -1.891 1.00 1.84 O ATOM 919 ND2 ASN A 57 9.937 -3.368 -3.614 1.00 2.07 N ATOM 0 H ASN A 57 7.547 -5.422 -2.562 1.00 0.74 H new ATOM 0 HA ASN A 57 10.260 -5.451 -1.642 1.00 0.74 H new ATOM 0 HB2 ASN A 57 8.004 -3.512 -1.772 1.00 0.76 H new ATOM 0 HB3 ASN A 57 9.092 -3.295 -0.416 1.00 0.76 H new ATOM 0 HD21 ASN A 57 10.605 -2.970 -4.274 1.00 2.07 H new ATOM 0 HD22 ASN A 57 9.201 -3.991 -3.946 1.00 2.07 H new ATOM 926 N PHE A 58 7.726 -5.451 0.540 1.00 0.70 N ATOM 927 CA PHE A 58 7.423 -5.793 1.953 1.00 0.64 C ATOM 928 C PHE A 58 7.990 -7.157 2.399 1.00 0.64 C ATOM 929 O PHE A 58 8.467 -7.283 3.529 1.00 0.62 O ATOM 930 CB PHE A 58 5.913 -5.750 2.178 1.00 0.71 C ATOM 931 CG PHE A 58 5.422 -6.244 3.526 1.00 0.93 C ATOM 932 CD1 PHE A 58 5.151 -7.613 3.717 1.00 2.58 C ATOM 933 CD2 PHE A 58 5.198 -5.333 4.578 1.00 1.81 C ATOM 934 CE1 PHE A 58 4.671 -8.071 4.954 1.00 2.92 C ATOM 935 CE2 PHE A 58 4.707 -5.789 5.812 1.00 1.86 C ATOM 936 CZ PHE A 58 4.447 -7.158 5.998 1.00 1.70 C ATOM 0 H PHE A 58 6.953 -5.047 0.011 1.00 0.70 H new ATOM 0 HA PHE A 58 7.922 -5.045 2.569 1.00 0.64 H new ATOM 0 HB2 PHE A 58 5.576 -4.722 2.047 1.00 0.71 H new ATOM 0 HB3 PHE A 58 5.434 -6.344 1.400 1.00 0.71 H new ATOM 0 HD1 PHE A 58 5.313 -8.312 2.910 1.00 2.58 H new ATOM 0 HD2 PHE A 58 5.404 -4.283 4.435 1.00 1.81 H new ATOM 0 HE1 PHE A 58 4.474 -9.122 5.103 1.00 2.92 H new ATOM 0 HE2 PHE A 58 4.530 -5.090 6.616 1.00 1.86 H new ATOM 0 HZ PHE A 58 4.073 -7.510 6.948 1.00 1.70 H new ATOM 946 N GLU A 59 7.959 -8.150 1.508 1.00 0.69 N ATOM 947 CA GLU A 59 8.519 -9.481 1.705 1.00 0.71 C ATOM 948 C GLU A 59 10.045 -9.460 1.678 1.00 0.68 C ATOM 949 O GLU A 59 10.653 -9.887 2.654 1.00 0.74 O ATOM 950 CB GLU A 59 7.981 -10.416 0.614 1.00 0.81 C ATOM 951 CG GLU A 59 6.721 -11.139 1.098 1.00 1.09 C ATOM 952 CD GLU A 59 7.091 -12.452 1.786 1.00 1.32 C ATOM 953 OE1 GLU A 59 7.524 -12.382 2.957 1.00 1.92 O ATOM 954 OE2 GLU A 59 6.941 -13.507 1.128 1.00 2.47 O ATOM 0 H GLU A 59 7.524 -8.040 0.592 1.00 0.69 H new ATOM 0 HA GLU A 59 8.218 -9.842 2.688 1.00 0.71 H new ATOM 0 HB2 GLU A 59 7.755 -9.843 -0.285 1.00 0.81 H new ATOM 0 HB3 GLU A 59 8.744 -11.146 0.344 1.00 0.81 H new ATOM 0 HG2 GLU A 59 6.171 -10.501 1.790 1.00 1.09 H new ATOM 0 HG3 GLU A 59 6.061 -11.337 0.254 1.00 1.09 H new ATOM 961 N ASP A 60 10.672 -8.983 0.592 1.00 0.73 N ATOM 962 CA ASP A 60 12.137 -8.993 0.444 1.00 0.79 C ATOM 963 C ASP A 60 12.805 -8.339 1.651 1.00 0.69 C ATOM 964 O ASP A 60 13.777 -8.847 2.202 1.00 0.80 O ATOM 965 CB ASP A 60 12.563 -8.219 -0.818 1.00 0.90 C ATOM 966 CG ASP A 60 13.672 -8.911 -1.610 1.00 1.26 C ATOM 967 OD1 ASP A 60 14.564 -9.507 -0.971 1.00 2.53 O ATOM 968 OD2 ASP A 60 13.617 -8.831 -2.858 1.00 1.79 O ATOM 0 H ASP A 60 10.181 -8.581 -0.206 1.00 0.73 H new ATOM 0 HA ASP A 60 12.449 -10.034 0.364 1.00 0.79 H new ATOM 0 HB2 ASP A 60 11.695 -8.086 -1.464 1.00 0.90 H new ATOM 0 HB3 ASP A 60 12.901 -7.224 -0.528 1.00 0.90 H new ATOM 973 N VAL A 61 12.242 -7.201 2.071 1.00 0.62 N ATOM 974 CA VAL A 61 12.673 -6.460 3.245 1.00 0.73 C ATOM 975 C VAL A 61 12.688 -7.405 4.443 1.00 0.51 C ATOM 976 O VAL A 61 13.658 -7.425 5.198 1.00 0.72 O ATOM 977 CB VAL A 61 11.742 -5.259 3.500 1.00 1.13 C ATOM 978 CG1 VAL A 61 12.074 -4.545 4.825 1.00 1.61 C ATOM 979 CG2 VAL A 61 11.822 -4.222 2.371 1.00 2.13 C ATOM 0 H VAL A 61 11.456 -6.766 1.588 1.00 0.62 H new ATOM 0 HA VAL A 61 13.677 -6.066 3.084 1.00 0.73 H new ATOM 0 HB VAL A 61 10.735 -5.674 3.548 1.00 1.13 H new ATOM 0 HG11 VAL A 61 11.394 -3.705 4.966 1.00 1.61 H new ATOM 0 HG12 VAL A 61 11.962 -5.245 5.653 1.00 1.61 H new ATOM 0 HG13 VAL A 61 13.101 -4.180 4.794 1.00 1.61 H new ATOM 0 HG21 VAL A 61 11.150 -3.392 2.591 1.00 2.13 H new ATOM 0 HG22 VAL A 61 12.843 -3.850 2.290 1.00 2.13 H new ATOM 0 HG23 VAL A 61 11.529 -4.686 1.429 1.00 2.13 H new ATOM 989 N GLY A 62 11.612 -8.168 4.634 1.00 0.42 N ATOM 990 CA GLY A 62 11.549 -9.099 5.745 1.00 0.63 C ATOM 991 C GLY A 62 11.019 -8.382 6.982 1.00 0.83 C ATOM 992 O GLY A 62 11.547 -8.584 8.072 1.00 1.83 O ATOM 0 H GLY A 62 10.784 -8.156 4.038 1.00 0.42 H new ATOM 0 HA2 GLY A 62 10.901 -9.939 5.493 1.00 0.63 H new ATOM 0 HA3 GLY A 62 12.539 -9.509 5.946 1.00 0.63 H new ATOM 996 N HIS A 63 10.019 -7.504 6.791 1.00 0.43 N ATOM 997 CA HIS A 63 9.529 -6.540 7.776 1.00 0.40 C ATOM 998 C HIS A 63 9.289 -7.124 9.169 1.00 0.54 C ATOM 999 O HIS A 63 9.057 -8.319 9.346 1.00 1.15 O ATOM 1000 CB HIS A 63 8.215 -5.891 7.293 1.00 0.44 C ATOM 1001 CG HIS A 63 8.357 -4.635 6.476 1.00 0.40 C ATOM 1002 ND1 HIS A 63 8.659 -4.598 5.144 1.00 0.43 N ATOM 1003 CD2 HIS A 63 8.141 -3.348 6.902 1.00 0.37 C ATOM 1004 CE1 HIS A 63 8.659 -3.307 4.764 1.00 0.41 C ATOM 1005 NE2 HIS A 63 8.334 -2.507 5.798 1.00 0.37 N ATOM 0 H HIS A 63 9.513 -7.449 5.907 1.00 0.43 H new ATOM 0 HA HIS A 63 10.328 -5.804 7.866 1.00 0.40 H new ATOM 0 HB2 HIS A 63 7.667 -6.625 6.701 1.00 0.44 H new ATOM 0 HB3 HIS A 63 7.603 -5.665 8.166 1.00 0.44 H new ATOM 0 HD1 HIS A 63 8.850 -5.402 4.546 1.00 0.43 H new ATOM 0 HD2 HIS A 63 7.872 -3.041 7.902 1.00 0.37 H new ATOM 0 HE1 HIS A 63 8.888 -2.960 3.767 1.00 0.41 H new ATOM 1013 N SER A 64 9.256 -6.223 10.154 1.00 0.54 N ATOM 1014 CA SER A 64 8.908 -6.552 11.522 1.00 0.72 C ATOM 1015 C SER A 64 7.400 -6.781 11.676 1.00 0.67 C ATOM 1016 O SER A 64 6.592 -6.486 10.789 1.00 0.51 O ATOM 1017 CB SER A 64 9.355 -5.407 12.432 1.00 0.93 C ATOM 1018 OG SER A 64 8.571 -4.262 12.160 1.00 2.40 O ATOM 0 H SER A 64 9.474 -5.236 10.014 1.00 0.54 H new ATOM 0 HA SER A 64 9.413 -7.477 11.800 1.00 0.72 H new ATOM 0 HB2 SER A 64 9.248 -5.695 13.478 1.00 0.93 H new ATOM 0 HB3 SER A 64 10.410 -5.187 12.268 1.00 0.93 H new ATOM 0 HG SER A 64 8.853 -3.526 12.743 1.00 2.40 H new ATOM 1024 N THR A 65 6.996 -7.276 12.843 1.00 0.89 N ATOM 1025 CA THR A 65 5.601 -7.511 13.148 1.00 0.96 C ATOM 1026 C THR A 65 4.859 -6.206 13.428 1.00 0.92 C ATOM 1027 O THR A 65 3.714 -6.059 13.015 1.00 0.90 O ATOM 1028 CB THR A 65 5.572 -8.457 14.347 1.00 1.20 C ATOM 1029 OG1 THR A 65 6.182 -9.669 13.956 1.00 1.32 O ATOM 1030 CG2 THR A 65 4.170 -8.740 14.874 1.00 1.32 C ATOM 0 H THR A 65 7.633 -7.523 13.600 1.00 0.89 H new ATOM 0 HA THR A 65 5.086 -7.957 12.298 1.00 0.96 H new ATOM 0 HB THR A 65 6.107 -7.973 15.164 1.00 1.20 H new ATOM 0 HG1 THR A 65 6.178 -10.295 14.710 1.00 1.32 H new ATOM 0 HG21 THR A 65 4.231 -9.419 15.725 1.00 1.32 H new ATOM 0 HG22 THR A 65 3.704 -7.806 15.188 1.00 1.32 H new ATOM 0 HG23 THR A 65 3.571 -9.198 14.087 1.00 1.32 H new ATOM 1038 N ASP A 66 5.512 -5.241 14.072 1.00 0.98 N ATOM 1039 CA ASP A 66 4.926 -3.932 14.374 1.00 1.03 C ATOM 1040 C ASP A 66 4.446 -3.291 13.066 1.00 0.83 C ATOM 1041 O ASP A 66 3.448 -2.577 13.001 1.00 0.86 O ATOM 1042 CB ASP A 66 5.983 -3.039 15.048 1.00 1.23 C ATOM 1043 CG ASP A 66 5.545 -2.557 16.429 1.00 1.84 C ATOM 1044 OD1 ASP A 66 4.819 -1.542 16.475 1.00 3.28 O ATOM 1045 OD2 ASP A 66 5.971 -3.203 17.412 1.00 2.12 O ATOM 0 H ASP A 66 6.471 -5.344 14.403 1.00 0.98 H new ATOM 0 HA ASP A 66 4.081 -4.047 15.053 1.00 1.03 H new ATOM 0 HB2 ASP A 66 6.917 -3.593 15.139 1.00 1.23 H new ATOM 0 HB3 ASP A 66 6.184 -2.177 14.412 1.00 1.23 H new ATOM 1050 N ALA A 67 5.138 -3.610 11.974 1.00 0.64 N ATOM 1051 CA ALA A 67 4.758 -3.169 10.650 1.00 0.53 C ATOM 1052 C ALA A 67 3.459 -3.833 10.213 1.00 0.59 C ATOM 1053 O ALA A 67 2.500 -3.168 9.825 1.00 0.74 O ATOM 1054 CB ALA A 67 5.897 -3.501 9.687 1.00 0.64 C ATOM 0 H ALA A 67 5.981 -4.185 11.992 1.00 0.64 H new ATOM 0 HA ALA A 67 4.584 -2.093 10.652 1.00 0.53 H new ATOM 0 HB1 ALA A 67 5.630 -3.176 8.682 1.00 0.64 H new ATOM 0 HB2 ALA A 67 6.804 -2.987 10.005 1.00 0.64 H new ATOM 0 HB3 ALA A 67 6.071 -4.577 9.686 1.00 0.64 H new ATOM 1060 N ARG A 68 3.392 -5.160 10.299 1.00 0.57 N ATOM 1061 CA ARG A 68 2.169 -5.876 9.974 1.00 0.73 C ATOM 1062 C ARG A 68 0.958 -5.272 10.737 1.00 0.82 C ATOM 1063 O ARG A 68 -0.173 -5.393 10.267 1.00 0.97 O ATOM 1064 CB ARG A 68 2.319 -7.356 10.362 1.00 0.93 C ATOM 1065 CG ARG A 68 3.394 -8.048 9.517 1.00 1.49 C ATOM 1066 CD ARG A 68 4.038 -9.245 10.225 1.00 2.43 C ATOM 1067 NE ARG A 68 3.678 -10.516 9.584 1.00 2.61 N ATOM 1068 CZ ARG A 68 2.536 -11.186 9.782 1.00 3.13 C ATOM 1069 NH1 ARG A 68 1.623 -10.720 10.635 1.00 4.33 N ATOM 1070 NH2 ARG A 68 2.313 -12.322 9.121 1.00 3.31 N ATOM 0 H ARG A 68 4.168 -5.755 10.590 1.00 0.57 H new ATOM 0 HA ARG A 68 1.993 -5.786 8.902 1.00 0.73 H new ATOM 0 HB2 ARG A 68 2.578 -7.433 11.418 1.00 0.93 H new ATOM 0 HB3 ARG A 68 1.365 -7.867 10.230 1.00 0.93 H new ATOM 0 HG2 ARG A 68 2.950 -8.384 8.580 1.00 1.49 H new ATOM 0 HG3 ARG A 68 4.169 -7.325 9.262 1.00 1.49 H new ATOM 0 HD2 ARG A 68 5.122 -9.130 10.221 1.00 2.43 H new ATOM 0 HD3 ARG A 68 3.724 -9.262 11.269 1.00 2.43 H new ATOM 0 HE ARG A 68 4.353 -10.921 8.935 1.00 2.61 H new ATOM 0 HH11 ARG A 68 1.793 -9.850 11.139 1.00 4.33 H new ATOM 0 HH12 ARG A 68 0.754 -11.234 10.783 1.00 4.33 H new ATOM 0 HH21 ARG A 68 3.011 -12.677 8.468 1.00 3.31 H new ATOM 0 HH22 ARG A 68 1.444 -12.836 9.269 1.00 3.31 H new ATOM 1084 N GLU A 69 1.167 -4.624 11.898 1.00 0.82 N ATOM 1085 CA GLU A 69 0.102 -3.990 12.684 1.00 1.00 C ATOM 1086 C GLU A 69 -0.333 -2.655 12.109 1.00 0.88 C ATOM 1087 O GLU A 69 -1.529 -2.439 11.923 1.00 0.91 O ATOM 1088 CB GLU A 69 0.538 -3.721 14.129 1.00 1.28 C ATOM 1089 CG GLU A 69 0.197 -4.898 15.030 1.00 1.56 C ATOM 1090 CD GLU A 69 0.166 -4.452 16.491 1.00 2.20 C ATOM 1091 OE1 GLU A 69 -0.838 -3.801 16.858 1.00 2.81 O ATOM 1092 OE2 GLU A 69 1.131 -4.778 17.213 1.00 2.93 O ATOM 0 H GLU A 69 2.092 -4.527 12.318 1.00 0.82 H new ATOM 0 HA GLU A 69 -0.723 -4.701 12.652 1.00 1.00 H new ATOM 0 HB2 GLU A 69 1.611 -3.534 14.160 1.00 1.28 H new ATOM 0 HB3 GLU A 69 0.047 -2.821 14.499 1.00 1.28 H new ATOM 0 HG2 GLU A 69 -0.771 -5.313 14.748 1.00 1.56 H new ATOM 0 HG3 GLU A 69 0.934 -5.691 14.900 1.00 1.56 H new ATOM 1099 N LEU A 70 0.599 -1.742 11.830 1.00 0.82 N ATOM 1100 CA LEU A 70 0.266 -0.501 11.171 1.00 0.82 C ATOM 1101 C LEU A 70 -0.498 -0.778 9.886 1.00 0.65 C ATOM 1102 O LEU A 70 -1.370 0.003 9.522 1.00 0.72 O ATOM 1103 CB LEU A 70 1.552 0.265 10.844 1.00 0.96 C ATOM 1104 CG LEU A 70 1.923 1.443 11.741 1.00 1.22 C ATOM 1105 CD1 LEU A 70 0.694 2.242 12.137 1.00 3.10 C ATOM 1106 CD2 LEU A 70 2.654 0.934 12.970 1.00 1.40 C ATOM 0 H LEU A 70 1.588 -1.849 12.055 1.00 0.82 H new ATOM 0 HA LEU A 70 -0.359 0.096 11.835 1.00 0.82 H new ATOM 0 HB2 LEU A 70 2.379 -0.445 10.863 1.00 0.96 H new ATOM 0 HB3 LEU A 70 1.472 0.634 9.822 1.00 0.96 H new ATOM 0 HG LEU A 70 2.580 2.112 11.185 1.00 1.22 H new ATOM 0 HD11 LEU A 70 0.991 3.074 12.776 1.00 3.10 H new ATOM 0 HD12 LEU A 70 0.207 2.628 11.242 1.00 3.10 H new ATOM 0 HD13 LEU A 70 0.001 1.599 12.679 1.00 3.10 H new ATOM 0 HD21 LEU A 70 2.919 1.775 13.610 1.00 1.40 H new ATOM 0 HD22 LEU A 70 2.008 0.249 13.520 1.00 1.40 H new ATOM 0 HD23 LEU A 70 3.560 0.412 12.664 1.00 1.40 H new ATOM 1118 N SER A 71 -0.241 -1.915 9.235 1.00 0.56 N ATOM 1119 CA SER A 71 -1.047 -2.295 8.091 1.00 0.65 C ATOM 1120 C SER A 71 -2.548 -2.224 8.407 1.00 0.74 C ATOM 1121 O SER A 71 -3.342 -1.697 7.636 1.00 0.85 O ATOM 1122 CB SER A 71 -0.586 -3.653 7.558 1.00 0.84 C ATOM 1123 OG SER A 71 -1.497 -4.680 7.881 1.00 2.47 O ATOM 0 H SER A 71 0.502 -2.570 9.479 1.00 0.56 H new ATOM 0 HA SER A 71 -0.897 -1.574 7.287 1.00 0.65 H new ATOM 0 HB2 SER A 71 -0.469 -3.598 6.476 1.00 0.84 H new ATOM 0 HB3 SER A 71 0.393 -3.892 7.972 1.00 0.84 H new ATOM 0 HG SER A 71 -1.237 -5.092 8.731 1.00 2.47 H new ATOM 1129 N LYS A 72 -2.951 -2.712 9.574 1.00 0.77 N ATOM 1130 CA LYS A 72 -4.341 -2.722 9.990 1.00 0.96 C ATOM 1131 C LYS A 72 -4.891 -1.297 10.077 1.00 0.95 C ATOM 1132 O LYS A 72 -6.064 -1.082 9.789 1.00 1.14 O ATOM 1133 CB LYS A 72 -4.430 -3.491 11.320 1.00 1.07 C ATOM 1134 CG LYS A 72 -5.709 -4.328 11.420 1.00 1.22 C ATOM 1135 CD LYS A 72 -6.895 -3.498 11.910 1.00 3.07 C ATOM 1136 CE LYS A 72 -8.171 -4.334 11.863 1.00 3.44 C ATOM 1137 NZ LYS A 72 -9.275 -3.645 12.560 1.00 5.18 N ATOM 0 H LYS A 72 -2.314 -3.114 10.261 1.00 0.77 H new ATOM 0 HA LYS A 72 -4.967 -3.230 9.256 1.00 0.96 H new ATOM 0 HB2 LYS A 72 -3.562 -4.143 11.419 1.00 1.07 H new ATOM 0 HB3 LYS A 72 -4.394 -2.785 12.149 1.00 1.07 H new ATOM 0 HG2 LYS A 72 -5.942 -4.753 10.444 1.00 1.22 H new ATOM 0 HG3 LYS A 72 -5.544 -5.163 12.101 1.00 1.22 H new ATOM 0 HD2 LYS A 72 -6.713 -3.154 12.928 1.00 3.07 H new ATOM 0 HD3 LYS A 72 -7.009 -2.610 11.289 1.00 3.07 H new ATOM 0 HE2 LYS A 72 -8.450 -4.522 10.826 1.00 3.44 H new ATOM 0 HE3 LYS A 72 -7.992 -5.305 12.326 1.00 3.44 H new ATOM 0 HZ1 LYS A 72 -10.133 -4.231 12.516 1.00 5.18 H new ATOM 0 HZ2 LYS A 72 -9.014 -3.488 13.554 1.00 5.18 H new ATOM 0 HZ3 LYS A 72 -9.457 -2.729 12.102 1.00 5.18 H new ATOM 1151 N THR A 73 -4.059 -0.303 10.401 1.00 0.82 N ATOM 1152 CA THR A 73 -4.498 1.088 10.456 1.00 0.87 C ATOM 1153 C THR A 73 -4.300 1.828 9.125 1.00 0.82 C ATOM 1154 O THR A 73 -4.341 3.058 9.103 1.00 1.14 O ATOM 1155 CB THR A 73 -3.869 1.781 11.674 1.00 0.90 C ATOM 1156 OG1 THR A 73 -4.794 2.714 12.180 1.00 1.46 O ATOM 1157 CG2 THR A 73 -2.569 2.531 11.406 1.00 1.38 C ATOM 0 H THR A 73 -3.074 -0.440 10.629 1.00 0.82 H new ATOM 0 HA THR A 73 -5.578 1.114 10.599 1.00 0.87 H new ATOM 0 HB THR A 73 -3.625 0.978 12.370 1.00 0.90 H new ATOM 0 HG1 THR A 73 -4.410 3.166 12.960 1.00 1.46 H new ATOM 0 HG21 THR A 73 -2.212 2.982 12.332 1.00 1.38 H new ATOM 0 HG22 THR A 73 -1.819 1.836 11.028 1.00 1.38 H new ATOM 0 HG23 THR A 73 -2.745 3.312 10.666 1.00 1.38 H new ATOM 1165 N PHE A 74 -4.102 1.096 8.025 1.00 0.64 N ATOM 1166 CA PHE A 74 -3.773 1.638 6.709 1.00 0.57 C ATOM 1167 C PHE A 74 -4.570 1.001 5.585 1.00 0.53 C ATOM 1168 O PHE A 74 -4.810 1.659 4.579 1.00 0.63 O ATOM 1169 CB PHE A 74 -2.295 1.379 6.409 1.00 0.60 C ATOM 1170 CG PHE A 74 -1.300 2.198 7.165 1.00 0.64 C ATOM 1171 CD1 PHE A 74 -1.626 3.474 7.653 1.00 2.00 C ATOM 1172 CD2 PHE A 74 -0.017 1.665 7.349 1.00 1.47 C ATOM 1173 CE1 PHE A 74 -0.710 4.158 8.454 1.00 2.10 C ATOM 1174 CE2 PHE A 74 0.921 2.389 8.089 1.00 1.49 C ATOM 1175 CZ PHE A 74 0.537 3.582 8.708 1.00 0.95 C ATOM 0 H PHE A 74 -4.169 0.078 8.029 1.00 0.64 H new ATOM 0 HA PHE A 74 -4.012 2.701 6.748 1.00 0.57 H new ATOM 0 HB2 PHE A 74 -2.088 0.327 6.605 1.00 0.60 H new ATOM 0 HB3 PHE A 74 -2.131 1.543 5.344 1.00 0.60 H new ATOM 0 HD1 PHE A 74 -2.578 3.923 7.410 1.00 2.00 H new ATOM 0 HD2 PHE A 74 0.243 0.707 6.924 1.00 1.47 H new ATOM 0 HE1 PHE A 74 -0.962 5.121 8.872 1.00 2.10 H new ATOM 0 HE2 PHE A 74 1.935 2.030 8.182 1.00 1.49 H new ATOM 0 HZ PHE A 74 1.216 4.067 9.394 1.00 0.95 H new ATOM 1185 N ILE A 75 -4.937 -0.272 5.704 1.00 0.47 N ATOM 1186 CA ILE A 75 -5.786 -0.947 4.751 1.00 0.45 C ATOM 1187 C ILE A 75 -7.067 -0.133 4.636 1.00 0.44 C ATOM 1188 O ILE A 75 -7.786 0.073 5.612 1.00 0.53 O ATOM 1189 CB ILE A 75 -5.980 -2.420 5.167 1.00 0.51 C ATOM 1190 CG1 ILE A 75 -5.603 -3.344 4.007 1.00 0.69 C ATOM 1191 CG2 ILE A 75 -7.397 -2.782 5.626 1.00 0.72 C ATOM 1192 CD1 ILE A 75 -5.427 -4.774 4.533 1.00 0.93 C ATOM 0 H ILE A 75 -4.644 -0.865 6.480 1.00 0.47 H new ATOM 0 HA ILE A 75 -5.344 -1.002 3.756 1.00 0.45 H new ATOM 0 HB ILE A 75 -5.326 -2.556 6.029 1.00 0.51 H new ATOM 0 HG12 ILE A 75 -6.378 -3.319 3.241 1.00 0.69 H new ATOM 0 HG13 ILE A 75 -4.681 -3.001 3.539 1.00 0.69 H new ATOM 0 HG21 ILE A 75 -7.433 -3.837 5.897 1.00 0.72 H new ATOM 0 HG22 ILE A 75 -7.665 -2.176 6.491 1.00 0.72 H new ATOM 0 HG23 ILE A 75 -8.102 -2.591 4.817 1.00 0.72 H new ATOM 0 HD11 ILE A 75 -5.158 -5.434 3.709 1.00 0.93 H new ATOM 0 HD12 ILE A 75 -4.637 -4.791 5.284 1.00 0.93 H new ATOM 0 HD13 ILE A 75 -6.361 -5.114 4.981 1.00 0.93 H new ATOM 1204 N ILE A 76 -7.335 0.358 3.437 1.00 0.45 N ATOM 1205 CA ILE A 76 -8.560 1.081 3.156 1.00 0.48 C ATOM 1206 C ILE A 76 -9.545 0.173 2.412 1.00 0.59 C ATOM 1207 O ILE A 76 -10.674 0.584 2.139 1.00 0.78 O ATOM 1208 CB ILE A 76 -8.233 2.416 2.463 1.00 0.46 C ATOM 1209 CG1 ILE A 76 -7.467 2.256 1.141 1.00 0.46 C ATOM 1210 CG2 ILE A 76 -7.395 3.294 3.386 1.00 0.44 C ATOM 1211 CD1 ILE A 76 -8.472 2.028 0.036 1.00 0.77 C ATOM 0 H ILE A 76 -6.711 0.266 2.635 1.00 0.45 H new ATOM 0 HA ILE A 76 -9.074 1.359 4.076 1.00 0.48 H new ATOM 0 HB ILE A 76 -9.197 2.872 2.238 1.00 0.46 H new ATOM 0 HG12 ILE A 76 -6.873 3.146 0.936 1.00 0.46 H new ATOM 0 HG13 ILE A 76 -6.774 1.417 1.203 1.00 0.46 H new ATOM 0 HG21 ILE A 76 -7.169 4.236 2.886 1.00 0.44 H new ATOM 0 HG22 ILE A 76 -7.951 3.494 4.302 1.00 0.44 H new ATOM 0 HG23 ILE A 76 -6.465 2.781 3.631 1.00 0.44 H new ATOM 0 HD11 ILE A 76 -7.949 1.912 -0.913 1.00 0.77 H new ATOM 0 HD12 ILE A 76 -9.046 1.126 0.247 1.00 0.77 H new ATOM 0 HD13 ILE A 76 -9.147 2.882 -0.024 1.00 0.77 H new ATOM 1223 N GLY A 77 -9.149 -1.071 2.110 1.00 0.60 N ATOM 1224 CA GLY A 77 -9.959 -1.999 1.345 1.00 0.71 C ATOM 1225 C GLY A 77 -9.070 -2.994 0.620 1.00 0.46 C ATOM 1226 O GLY A 77 -7.945 -3.229 1.052 1.00 0.44 O ATOM 0 H GLY A 77 -8.248 -1.454 2.397 1.00 0.60 H new ATOM 0 HA2 GLY A 77 -10.644 -2.528 2.008 1.00 0.71 H new ATOM 0 HA3 GLY A 77 -10.569 -1.453 0.625 1.00 0.71 H new ATOM 1230 N GLU A 78 -9.561 -3.598 -0.464 1.00 0.48 N ATOM 1231 CA GLU A 78 -8.782 -4.525 -1.272 1.00 0.58 C ATOM 1232 C GLU A 78 -9.119 -4.307 -2.738 1.00 0.64 C ATOM 1233 O GLU A 78 -10.230 -3.916 -3.065 1.00 0.60 O ATOM 1234 CB GLU A 78 -9.093 -5.977 -0.891 1.00 0.70 C ATOM 1235 CG GLU A 78 -8.835 -6.232 0.600 1.00 1.95 C ATOM 1236 CD GLU A 78 -8.904 -7.710 1.005 1.00 2.18 C ATOM 1237 OE1 GLU A 78 -8.893 -8.585 0.112 1.00 2.37 O ATOM 1238 OE2 GLU A 78 -8.954 -7.958 2.231 1.00 3.16 O ATOM 0 H GLU A 78 -10.512 -3.455 -0.803 1.00 0.48 H new ATOM 0 HA GLU A 78 -7.722 -4.341 -1.094 1.00 0.58 H new ATOM 0 HB2 GLU A 78 -10.134 -6.201 -1.125 1.00 0.70 H new ATOM 0 HB3 GLU A 78 -8.479 -6.651 -1.489 1.00 0.70 H new ATOM 0 HG2 GLU A 78 -7.851 -5.841 0.859 1.00 1.95 H new ATOM 0 HG3 GLU A 78 -9.565 -5.672 1.185 1.00 1.95 H new ATOM 1245 N LEU A 79 -8.190 -4.572 -3.649 1.00 1.01 N ATOM 1246 CA LEU A 79 -8.514 -4.427 -5.057 1.00 1.19 C ATOM 1247 C LEU A 79 -9.203 -5.687 -5.575 1.00 0.86 C ATOM 1248 O LEU A 79 -9.034 -6.764 -5.006 1.00 1.28 O ATOM 1249 CB LEU A 79 -7.280 -4.060 -5.872 1.00 2.24 C ATOM 1250 CG LEU A 79 -6.320 -5.212 -6.174 1.00 0.76 C ATOM 1251 CD1 LEU A 79 -5.163 -4.668 -7.007 1.00 1.85 C ATOM 1252 CD2 LEU A 79 -5.754 -5.863 -4.903 1.00 1.58 C ATOM 0 H LEU A 79 -7.238 -4.878 -3.446 1.00 1.01 H new ATOM 0 HA LEU A 79 -9.216 -3.601 -5.172 1.00 1.19 H new ATOM 0 HB2 LEU A 79 -7.607 -3.626 -6.817 1.00 2.24 H new ATOM 0 HB3 LEU A 79 -6.731 -3.284 -5.338 1.00 2.24 H new ATOM 0 HG LEU A 79 -6.879 -5.979 -6.710 1.00 0.76 H new ATOM 0 HD11 LEU A 79 -4.466 -5.475 -7.233 1.00 1.85 H new ATOM 0 HD12 LEU A 79 -5.549 -4.251 -7.937 1.00 1.85 H new ATOM 0 HD13 LEU A 79 -4.646 -3.889 -6.447 1.00 1.85 H new ATOM 0 HD21 LEU A 79 -5.080 -6.674 -5.179 1.00 1.58 H new ATOM 0 HD22 LEU A 79 -5.208 -5.118 -4.325 1.00 1.58 H new ATOM 0 HD23 LEU A 79 -6.572 -6.260 -4.302 1.00 1.58 H new ATOM 1264 N HIS A 80 -9.946 -5.558 -6.675 1.00 0.63 N ATOM 1265 CA HIS A 80 -10.668 -6.659 -7.296 1.00 1.09 C ATOM 1266 C HIS A 80 -9.734 -7.842 -7.515 1.00 1.80 C ATOM 1267 O HIS A 80 -8.715 -7.680 -8.181 1.00 2.03 O ATOM 1268 CB HIS A 80 -11.242 -6.247 -8.650 1.00 1.12 C ATOM 1269 CG HIS A 80 -12.453 -5.358 -8.568 1.00 1.16 C ATOM 1270 ND1 HIS A 80 -13.425 -5.245 -9.536 1.00 1.58 N ATOM 1271 CD2 HIS A 80 -12.823 -4.574 -7.510 1.00 1.19 C ATOM 1272 CE1 HIS A 80 -14.374 -4.422 -9.052 1.00 1.53 C ATOM 1273 NE2 HIS A 80 -14.045 -3.987 -7.828 1.00 1.26 N ATOM 0 H HIS A 80 -10.062 -4.670 -7.164 1.00 0.63 H new ATOM 0 HA HIS A 80 -11.482 -6.936 -6.626 1.00 1.09 H new ATOM 0 HB2 HIS A 80 -10.467 -5.733 -9.218 1.00 1.12 H new ATOM 0 HB3 HIS A 80 -11.503 -7.146 -9.209 1.00 1.12 H new ATOM 0 HD2 HIS A 80 -12.268 -4.435 -6.594 1.00 1.19 H new ATOM 0 HE1 HIS A 80 -15.277 -4.150 -9.578 1.00 1.53 H new ATOM 0 HE2 HIS A 80 -14.585 -3.350 -7.243 1.00 1.26 H new