USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 593 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 HIS : no HE2:sc= 0.48 K(o=-0.13,f=-3.5!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -0.607 X(o=-0.13,f=0.028) USER MOD Set 2.1: A 49 GLN : amide:sc= -0.184 K(o=-0.13,f=-2.2) USER MOD Set 2.2: A 57 ASN :FLIP amide:sc= 0.0584 F(o=-2.1,f=-0.13) USER MOD Set 3.1: A 30 TYR OH : rot -50:sc= 0.878 USER MOD Set 3.2: A 71 SER OG : rot -80:sc= 1.76 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= -0.03 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 15 HIS : no HE2:sc= -2.9 K(o=-2.9,f=-4.3!) USER MOD Single : A 16 ASN : amide:sc= 0.327 X(o=0.33,f=0) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.208 F(o=-0.81,f=-0.21) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0851 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 33:sc= -1.14! USER MOD Single : A 21 THR OG1 : rot 8:sc= -0.116 USER MOD Single : A 26 HIS :FLIP no HD1:sc= -0.413 F(o=-1.3,f=-0.41) USER MOD Single : A 27 HIS : no HD1:sc= -0.352 X(o=-0.35,f=-0.41) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -100:sc= 0.524 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot -71:sc= -0.399 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= -1.1 X(o=-1.1,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -13.944 -2.238 0.632 1.00 0.97 N ATOM 66 CA LYS A 5 -14.020 -1.133 -0.304 1.00 0.62 C ATOM 67 C LYS A 5 -13.983 -1.581 -1.750 1.00 0.79 C ATOM 68 O LYS A 5 -14.655 -0.956 -2.556 1.00 1.86 O ATOM 69 CB LYS A 5 -12.927 -0.105 -0.004 1.00 0.90 C ATOM 70 CG LYS A 5 -13.553 1.206 0.470 1.00 1.27 C ATOM 71 CD LYS A 5 -14.363 1.872 -0.646 1.00 2.06 C ATOM 72 CE LYS A 5 -15.356 2.875 -0.076 1.00 2.45 C ATOM 73 NZ LYS A 5 -16.580 2.185 0.382 1.00 3.41 N ATOM 0 HA LYS A 5 -14.992 -0.659 -0.165 1.00 0.62 H new ATOM 0 HB2 LYS A 5 -12.253 -0.492 0.760 1.00 0.90 H new ATOM 0 HB3 LYS A 5 -12.328 0.071 -0.897 1.00 0.90 H new ATOM 0 HG2 LYS A 5 -14.199 1.014 1.326 1.00 1.27 H new ATOM 0 HG3 LYS A 5 -12.769 1.884 0.808 1.00 1.27 H new ATOM 0 HD2 LYS A 5 -13.689 2.376 -1.338 1.00 2.06 H new ATOM 0 HD3 LYS A 5 -14.896 1.112 -1.217 1.00 2.06 H new ATOM 0 HE2 LYS A 5 -14.902 3.414 0.756 1.00 2.45 H new ATOM 0 HE3 LYS A 5 -15.610 3.615 -0.834 1.00 2.45 H new ATOM 0 HZ1 LYS A 5 -17.248 2.882 0.768 1.00 3.41 H new ATOM 0 HZ2 LYS A 5 -17.021 1.691 -0.420 1.00 3.41 H new ATOM 0 HZ3 LYS A 5 -16.334 1.495 1.121 1.00 3.41 H new ATOM 87 N TYR A 6 -13.267 -2.670 -2.041 1.00 0.67 N ATOM 88 CA TYR A 6 -13.161 -3.269 -3.354 1.00 0.56 C ATOM 89 C TYR A 6 -12.849 -2.229 -4.428 1.00 0.50 C ATOM 90 O TYR A 6 -13.745 -1.687 -5.062 1.00 0.61 O ATOM 91 CB TYR A 6 -14.438 -4.069 -3.622 1.00 0.63 C ATOM 92 CG TYR A 6 -14.751 -5.131 -2.580 1.00 0.82 C ATOM 93 CD1 TYR A 6 -13.728 -5.968 -2.104 1.00 1.82 C ATOM 94 CD2 TYR A 6 -16.068 -5.313 -2.109 1.00 2.23 C ATOM 95 CE1 TYR A 6 -14.010 -6.989 -1.183 1.00 2.04 C ATOM 96 CE2 TYR A 6 -16.361 -6.344 -1.195 1.00 2.52 C ATOM 97 CZ TYR A 6 -15.330 -7.197 -0.737 1.00 1.69 C ATOM 98 OH TYR A 6 -15.593 -8.230 0.113 1.00 2.14 O ATOM 0 H TYR A 6 -12.728 -3.170 -1.334 1.00 0.67 H new ATOM 0 HA TYR A 6 -12.316 -3.957 -3.389 1.00 0.56 H new ATOM 0 HB2 TYR A 6 -15.279 -3.377 -3.680 1.00 0.63 H new ATOM 0 HB3 TYR A 6 -14.352 -4.549 -4.597 1.00 0.63 H new ATOM 0 HD1 TYR A 6 -12.715 -5.825 -2.450 1.00 1.82 H new ATOM 0 HD2 TYR A 6 -16.856 -4.658 -2.451 1.00 2.23 H new ATOM 0 HE1 TYR A 6 -13.212 -7.617 -0.815 1.00 2.04 H new ATOM 0 HE2 TYR A 6 -17.373 -6.483 -0.844 1.00 2.52 H new ATOM 0 HH TYR A 6 -16.549 -8.240 0.330 1.00 2.14 H new ATOM 108 N TYR A 7 -11.562 -1.963 -4.662 1.00 0.40 N ATOM 109 CA TYR A 7 -11.139 -1.011 -5.649 1.00 0.37 C ATOM 110 C TYR A 7 -10.510 -1.720 -6.842 1.00 0.43 C ATOM 111 O TYR A 7 -9.910 -2.790 -6.723 1.00 0.50 O ATOM 112 CB TYR A 7 -10.150 -0.078 -4.965 1.00 0.31 C ATOM 113 CG TYR A 7 -10.800 1.035 -4.165 1.00 0.36 C ATOM 114 CD1 TYR A 7 -11.712 1.905 -4.790 1.00 2.01 C ATOM 115 CD2 TYR A 7 -10.481 1.223 -2.809 1.00 1.73 C ATOM 116 CE1 TYR A 7 -12.229 3.015 -4.105 1.00 2.14 C ATOM 117 CE2 TYR A 7 -11.039 2.301 -2.100 1.00 1.67 C ATOM 118 CZ TYR A 7 -11.872 3.232 -2.759 1.00 0.68 C ATOM 119 OH TYR A 7 -12.366 4.310 -2.086 1.00 0.87 O ATOM 0 H TYR A 7 -10.794 -2.412 -4.162 1.00 0.40 H new ATOM 0 HA TYR A 7 -11.984 -0.443 -6.039 1.00 0.37 H new ATOM 0 HB2 TYR A 7 -9.514 -0.664 -4.302 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -9.501 0.364 -5.721 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -12.018 1.716 -5.809 1.00 2.01 H new ATOM 0 HD2 TYR A 7 -9.808 0.540 -2.312 1.00 1.73 H new ATOM 0 HE1 TYR A 7 -12.897 3.700 -4.607 1.00 2.14 H new ATOM 0 HE2 TYR A 7 -10.830 2.418 -1.047 1.00 1.67 H new ATOM 0 HH TYR A 7 -12.021 4.309 -1.169 1.00 0.87 H new ATOM 129 N THR A 8 -10.663 -1.102 -8.007 1.00 0.45 N ATOM 130 CA THR A 8 -10.161 -1.605 -9.273 1.00 0.53 C ATOM 131 C THR A 8 -8.737 -1.132 -9.481 1.00 0.51 C ATOM 132 O THR A 8 -8.424 -0.008 -9.102 1.00 0.53 O ATOM 133 CB THR A 8 -11.031 -1.029 -10.397 1.00 0.61 C ATOM 134 OG1 THR A 8 -11.367 0.319 -10.119 1.00 0.67 O ATOM 135 CG2 THR A 8 -12.319 -1.828 -10.538 1.00 0.80 C ATOM 0 H THR A 8 -11.154 -0.212 -8.096 1.00 0.45 H new ATOM 0 HA THR A 8 -10.189 -2.695 -9.275 1.00 0.53 H new ATOM 0 HB THR A 8 -10.460 -1.085 -11.323 1.00 0.61 H new ATOM 0 HG1 THR A 8 -11.921 0.675 -10.845 1.00 0.67 H new ATOM 0 HG21 THR A 8 -12.924 -1.405 -11.340 1.00 0.80 H new ATOM 0 HG22 THR A 8 -12.080 -2.865 -10.772 1.00 0.80 H new ATOM 0 HG23 THR A 8 -12.877 -1.787 -9.603 1.00 0.80 H new ATOM 143 N LEU A 9 -7.898 -1.916 -10.165 1.00 0.55 N ATOM 144 CA LEU A 9 -6.508 -1.534 -10.369 1.00 0.57 C ATOM 145 C LEU A 9 -6.388 -0.133 -10.940 1.00 0.54 C ATOM 146 O LEU A 9 -5.498 0.596 -10.532 1.00 0.54 O ATOM 147 CB LEU A 9 -5.760 -2.498 -11.297 1.00 0.68 C ATOM 148 CG LEU A 9 -5.648 -3.938 -10.785 1.00 0.80 C ATOM 149 CD1 LEU A 9 -5.280 -3.978 -9.301 1.00 1.08 C ATOM 150 CD2 LEU A 9 -6.928 -4.736 -11.042 1.00 0.96 C ATOM 0 H LEU A 9 -8.159 -2.810 -10.581 1.00 0.55 H new ATOM 0 HA LEU A 9 -6.052 -1.572 -9.380 1.00 0.57 H new ATOM 0 HB2 LEU A 9 -6.263 -2.511 -12.264 1.00 0.68 H new ATOM 0 HB3 LEU A 9 -4.756 -2.110 -11.465 1.00 0.68 H new ATOM 0 HG LEU A 9 -4.843 -4.410 -11.348 1.00 0.80 H new ATOM 0 HD11 LEU A 9 -5.209 -5.015 -8.972 1.00 1.08 H new ATOM 0 HD12 LEU A 9 -4.321 -3.483 -9.151 1.00 1.08 H new ATOM 0 HD13 LEU A 9 -6.048 -3.465 -8.722 1.00 1.08 H new ATOM 0 HD21 LEU A 9 -6.806 -5.751 -10.664 1.00 0.96 H new ATOM 0 HD22 LEU A 9 -7.764 -4.257 -10.532 1.00 0.96 H new ATOM 0 HD23 LEU A 9 -7.127 -4.769 -12.113 1.00 0.96 H new ATOM 162 N GLU A 10 -7.248 0.257 -11.883 1.00 0.58 N ATOM 163 CA GLU A 10 -7.206 1.608 -12.432 1.00 0.63 C ATOM 164 C GLU A 10 -7.305 2.659 -11.331 1.00 0.58 C ATOM 165 O GLU A 10 -6.555 3.628 -11.350 1.00 0.63 O ATOM 166 CB GLU A 10 -8.330 1.807 -13.457 1.00 0.75 C ATOM 167 CG GLU A 10 -7.757 1.858 -14.873 1.00 1.26 C ATOM 168 CD GLU A 10 -8.802 2.413 -15.839 1.00 1.73 C ATOM 169 OE1 GLU A 10 -9.746 1.656 -16.148 1.00 2.32 O ATOM 170 OE2 GLU A 10 -8.652 3.595 -16.221 1.00 2.80 O ATOM 0 H GLU A 10 -7.975 -0.340 -12.278 1.00 0.58 H new ATOM 0 HA GLU A 10 -6.245 1.733 -12.932 1.00 0.63 H new ATOM 0 HB2 GLU A 10 -9.051 0.993 -13.379 1.00 0.75 H new ATOM 0 HB3 GLU A 10 -8.868 2.730 -13.242 1.00 0.75 H new ATOM 0 HG2 GLU A 10 -6.865 2.484 -14.891 1.00 1.26 H new ATOM 0 HG3 GLU A 10 -7.453 0.860 -15.187 1.00 1.26 H new ATOM 177 N GLU A 11 -8.203 2.454 -10.370 1.00 0.54 N ATOM 178 CA GLU A 11 -8.402 3.350 -9.242 1.00 0.48 C ATOM 179 C GLU A 11 -7.134 3.398 -8.387 1.00 0.39 C ATOM 180 O GLU A 11 -6.593 4.469 -8.141 1.00 0.42 O ATOM 181 CB GLU A 11 -9.638 2.909 -8.443 1.00 0.53 C ATOM 182 CG GLU A 11 -9.949 3.812 -7.248 1.00 1.12 C ATOM 183 CD GLU A 11 -10.522 5.185 -7.627 1.00 1.15 C ATOM 184 OE1 GLU A 11 -10.113 5.741 -8.675 1.00 1.96 O ATOM 185 OE2 GLU A 11 -11.422 5.650 -6.891 1.00 1.99 O ATOM 0 H GLU A 11 -8.823 1.644 -10.357 1.00 0.54 H new ATOM 0 HA GLU A 11 -8.589 4.364 -9.595 1.00 0.48 H new ATOM 0 HB2 GLU A 11 -10.502 2.889 -9.107 1.00 0.53 H new ATOM 0 HB3 GLU A 11 -9.486 1.890 -8.088 1.00 0.53 H new ATOM 0 HG2 GLU A 11 -10.659 3.302 -6.597 1.00 1.12 H new ATOM 0 HG3 GLU A 11 -9.036 3.959 -6.671 1.00 1.12 H new ATOM 192 N ILE A 12 -6.584 2.252 -7.977 1.00 0.35 N ATOM 193 CA ILE A 12 -5.381 2.273 -7.148 1.00 0.35 C ATOM 194 C ILE A 12 -4.233 2.986 -7.855 1.00 0.40 C ATOM 195 O ILE A 12 -3.555 3.822 -7.269 1.00 0.43 O ATOM 196 CB ILE A 12 -4.999 0.841 -6.758 1.00 0.41 C ATOM 197 CG1 ILE A 12 -6.124 0.284 -5.881 1.00 0.42 C ATOM 198 CG2 ILE A 12 -3.669 0.818 -5.994 1.00 0.54 C ATOM 199 CD1 ILE A 12 -6.821 -0.938 -6.492 1.00 0.63 C ATOM 0 H ILE A 12 -6.942 1.323 -8.199 1.00 0.35 H new ATOM 0 HA ILE A 12 -5.590 2.837 -6.239 1.00 0.35 H new ATOM 0 HB ILE A 12 -4.871 0.232 -7.653 1.00 0.41 H new ATOM 0 HG12 ILE A 12 -5.716 0.012 -4.908 1.00 0.42 H new ATOM 0 HG13 ILE A 12 -6.863 1.067 -5.709 1.00 0.42 H new ATOM 0 HG21 ILE A 12 -3.420 -0.209 -5.728 1.00 0.54 H new ATOM 0 HG22 ILE A 12 -2.881 1.232 -6.623 1.00 0.54 H new ATOM 0 HG23 ILE A 12 -3.760 1.415 -5.087 1.00 0.54 H new ATOM 0 HD11 ILE A 12 -7.607 -1.282 -5.820 1.00 0.63 H new ATOM 0 HD12 ILE A 12 -7.258 -0.665 -7.452 1.00 0.63 H new ATOM 0 HD13 ILE A 12 -6.094 -1.736 -6.638 1.00 0.63 H new ATOM 211 N LYS A 13 -4.031 2.692 -9.135 1.00 0.51 N ATOM 212 CA LYS A 13 -3.019 3.347 -9.950 1.00 0.63 C ATOM 213 C LYS A 13 -3.356 4.832 -10.100 1.00 0.74 C ATOM 214 O LYS A 13 -2.455 5.654 -10.250 1.00 1.38 O ATOM 215 CB LYS A 13 -2.932 2.639 -11.310 1.00 0.67 C ATOM 216 CG LYS A 13 -2.464 1.182 -11.148 1.00 1.02 C ATOM 217 CD LYS A 13 -2.500 0.342 -12.429 1.00 1.12 C ATOM 218 CE LYS A 13 -3.838 0.480 -13.155 1.00 1.95 C ATOM 219 NZ LYS A 13 -4.025 -0.545 -14.204 1.00 2.43 N ATOM 0 H LYS A 13 -4.570 1.987 -9.638 1.00 0.51 H new ATOM 0 HA LYS A 13 -2.043 3.280 -9.469 1.00 0.63 H new ATOM 0 HB2 LYS A 13 -3.907 2.659 -11.797 1.00 0.67 H new ATOM 0 HB3 LYS A 13 -2.241 3.176 -11.959 1.00 0.67 H new ATOM 0 HG2 LYS A 13 -1.445 1.185 -10.762 1.00 1.02 H new ATOM 0 HG3 LYS A 13 -3.088 0.698 -10.397 1.00 1.02 H new ATOM 0 HD2 LYS A 13 -1.692 0.653 -13.091 1.00 1.12 H new ATOM 0 HD3 LYS A 13 -2.325 -0.705 -12.183 1.00 1.12 H new ATOM 0 HE2 LYS A 13 -4.649 0.405 -12.431 1.00 1.95 H new ATOM 0 HE3 LYS A 13 -3.902 1.471 -13.605 1.00 1.95 H new ATOM 0 HZ1 LYS A 13 -4.947 -0.406 -14.665 1.00 2.43 H new ATOM 0 HZ2 LYS A 13 -3.268 -0.459 -14.912 1.00 2.43 H new ATOM 0 HZ3 LYS A 13 -3.992 -1.492 -13.774 1.00 2.43 H new ATOM 233 N LYS A 14 -4.636 5.205 -10.003 1.00 0.52 N ATOM 234 CA LYS A 14 -5.061 6.600 -10.052 1.00 0.60 C ATOM 235 C LYS A 14 -4.508 7.368 -8.858 1.00 0.70 C ATOM 236 O LYS A 14 -4.318 8.577 -8.958 1.00 1.22 O ATOM 237 CB LYS A 14 -6.597 6.702 -10.066 1.00 0.64 C ATOM 238 CG LYS A 14 -7.118 7.577 -11.205 1.00 1.06 C ATOM 239 CD LYS A 14 -8.590 7.921 -10.951 1.00 1.84 C ATOM 240 CE LYS A 14 -9.302 8.224 -12.272 1.00 2.64 C ATOM 241 NZ LYS A 14 -10.336 7.209 -12.570 1.00 3.44 N ATOM 0 H LYS A 14 -5.405 4.544 -9.888 1.00 0.52 H new ATOM 0 HA LYS A 14 -4.671 7.038 -10.970 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -7.023 5.703 -10.157 1.00 0.64 H new ATOM 0 HB3 LYS A 14 -6.939 7.109 -9.114 1.00 0.64 H new ATOM 0 HG2 LYS A 14 -6.527 8.490 -11.276 1.00 1.06 H new ATOM 0 HG3 LYS A 14 -7.014 7.055 -12.156 1.00 1.06 H new ATOM 0 HD2 LYS A 14 -9.083 7.090 -10.447 1.00 1.84 H new ATOM 0 HD3 LYS A 14 -8.660 8.783 -10.287 1.00 1.84 H new ATOM 0 HE2 LYS A 14 -9.762 9.211 -12.222 1.00 2.64 H new ATOM 0 HE3 LYS A 14 -8.573 8.253 -13.082 1.00 2.64 H new ATOM 0 HZ1 LYS A 14 -10.801 7.441 -13.471 1.00 3.44 H new ATOM 0 HZ2 LYS A 14 -9.892 6.271 -12.641 1.00 3.44 H new ATOM 0 HZ3 LYS A 14 -11.043 7.200 -11.808 1.00 3.44 H new ATOM 255 N HIS A 15 -4.221 6.694 -7.740 1.00 0.50 N ATOM 256 CA HIS A 15 -3.710 7.347 -6.549 1.00 0.61 C ATOM 257 C HIS A 15 -2.344 6.777 -6.179 1.00 1.16 C ATOM 258 O HIS A 15 -2.190 5.740 -5.538 1.00 2.78 O ATOM 259 CB HIS A 15 -4.688 7.285 -5.385 1.00 0.96 C ATOM 260 CG HIS A 15 -6.127 7.070 -5.734 1.00 0.99 C ATOM 261 ND1 HIS A 15 -7.036 7.995 -6.202 1.00 1.84 N ATOM 262 CD2 HIS A 15 -6.769 5.878 -5.601 1.00 0.70 C ATOM 263 CE1 HIS A 15 -8.214 7.354 -6.328 1.00 1.86 C ATOM 264 NE2 HIS A 15 -8.100 6.077 -5.946 1.00 1.07 N ATOM 0 H HIS A 15 -4.339 5.685 -7.643 1.00 0.50 H new ATOM 0 HA HIS A 15 -3.588 8.406 -6.778 1.00 0.61 H new ATOM 0 HB2 HIS A 15 -4.375 6.482 -4.718 1.00 0.96 H new ATOM 0 HB3 HIS A 15 -4.608 8.215 -4.822 1.00 0.96 H new ATOM 0 HD1 HIS A 15 -6.852 8.976 -6.412 1.00 1.84 H new ATOM 0 HD2 HIS A 15 -6.325 4.946 -5.285 1.00 0.70 H new ATOM 0 HE1 HIS A 15 -9.125 7.808 -6.688 1.00 1.86 H new ATOM 272 N ASN A 16 -1.324 7.497 -6.617 1.00 0.68 N ATOM 273 CA ASN A 16 0.070 7.125 -6.428 1.00 0.89 C ATOM 274 C ASN A 16 0.940 8.344 -6.112 1.00 1.31 C ATOM 275 O ASN A 16 2.164 8.276 -6.154 1.00 2.21 O ATOM 276 CB ASN A 16 0.591 6.357 -7.653 1.00 0.86 C ATOM 277 CG ASN A 16 0.733 7.258 -8.874 1.00 1.28 C ATOM 278 OD1 ASN A 16 1.805 7.763 -9.176 1.00 2.45 O ATOM 279 ND2 ASN A 16 -0.354 7.509 -9.591 1.00 1.75 N ATOM 0 H ASN A 16 -1.444 8.374 -7.124 1.00 0.68 H new ATOM 0 HA ASN A 16 0.131 6.463 -5.564 1.00 0.89 H new ATOM 0 HB2 ASN A 16 1.557 5.911 -7.417 1.00 0.86 H new ATOM 0 HB3 ASN A 16 -0.090 5.538 -7.884 1.00 0.86 H new ATOM 0 HD21 ASN A 16 -0.299 8.127 -10.401 1.00 1.75 H new ATOM 0 HD22 ASN A 16 -1.245 7.084 -9.333 1.00 1.75 H new ATOM 286 N HIS A 17 0.310 9.475 -5.797 1.00 0.89 N ATOM 287 CA HIS A 17 0.984 10.742 -5.596 1.00 1.32 C ATOM 288 C HIS A 17 0.712 11.225 -4.170 1.00 1.23 C ATOM 289 O HIS A 17 0.041 10.539 -3.392 1.00 2.35 O ATOM 290 CB HIS A 17 0.544 11.731 -6.683 1.00 1.75 C ATOM 291 CG HIS A 17 -0.938 12.005 -6.684 1.00 1.46 C ATOM 292 ND1 HIS A 17 -1.909 11.211 -7.236 1.00 2.68 N flip ATOM 293 CD2 HIS A 17 -1.556 13.111 -6.143 1.00 1.40 C flip ATOM 294 CE1 HIS A 17 -3.139 11.830 -7.008 1.00 3.46 C flip ATOM 295 NE2 HIS A 17 -2.873 12.981 -6.374 1.00 2.50 N flip ATOM 0 H HIS A 17 -0.701 9.530 -5.674 1.00 0.89 H new ATOM 0 HA HIS A 17 2.065 10.642 -5.695 1.00 1.32 H new ATOM 0 HB2 HIS A 17 1.079 12.671 -6.546 1.00 1.75 H new ATOM 0 HB3 HIS A 17 0.833 11.339 -7.658 1.00 1.75 H new ATOM 0 HD2 HIS A 17 -1.073 13.929 -5.630 1.00 1.40 H new ATOM 0 HE1 HIS A 17 -4.113 11.456 -7.287 1.00 3.46 H new ATOM 0 HE2 HIS A 17 -3.577 13.667 -6.103 1.00 2.50 H new ATOM 303 N SER A 18 1.258 12.387 -3.810 1.00 1.05 N ATOM 304 CA SER A 18 1.217 12.945 -2.468 1.00 1.06 C ATOM 305 C SER A 18 -0.185 13.478 -2.156 1.00 1.06 C ATOM 306 O SER A 18 -0.414 14.684 -2.173 1.00 2.27 O ATOM 307 CB SER A 18 2.293 14.035 -2.382 1.00 1.41 C ATOM 308 OG SER A 18 2.313 14.803 -3.574 1.00 2.03 O ATOM 0 H SER A 18 1.757 12.982 -4.471 1.00 1.05 H new ATOM 0 HA SER A 18 1.427 12.182 -1.718 1.00 1.06 H new ATOM 0 HB2 SER A 18 2.097 14.683 -1.528 1.00 1.41 H new ATOM 0 HB3 SER A 18 3.270 13.579 -2.219 1.00 1.41 H new ATOM 0 HG SER A 18 3.003 15.496 -3.505 1.00 2.03 H new ATOM 314 N LYS A 19 -1.132 12.568 -1.914 1.00 0.92 N ATOM 315 CA LYS A 19 -2.545 12.852 -1.644 1.00 1.13 C ATOM 316 C LYS A 19 -3.295 11.559 -1.315 1.00 1.06 C ATOM 317 O LYS A 19 -4.204 11.554 -0.488 1.00 1.52 O ATOM 318 CB LYS A 19 -3.175 13.535 -2.871 1.00 1.80 C ATOM 319 CG LYS A 19 -4.698 13.726 -2.761 1.00 3.07 C ATOM 320 CD LYS A 19 -5.478 12.629 -3.510 1.00 5.02 C ATOM 321 CE LYS A 19 -6.601 12.036 -2.651 1.00 6.32 C ATOM 322 NZ LYS A 19 -7.931 12.610 -2.945 1.00 7.52 N ATOM 0 H LYS A 19 -0.926 11.569 -1.900 1.00 0.92 H new ATOM 0 HA LYS A 19 -2.617 13.519 -0.785 1.00 1.13 H new ATOM 0 HB2 LYS A 19 -2.705 14.508 -3.015 1.00 1.80 H new ATOM 0 HB3 LYS A 19 -2.956 12.941 -3.758 1.00 1.80 H new ATOM 0 HG2 LYS A 19 -4.988 13.722 -1.710 1.00 3.07 H new ATOM 0 HG3 LYS A 19 -4.970 14.702 -3.163 1.00 3.07 H new ATOM 0 HD2 LYS A 19 -5.902 13.045 -4.424 1.00 5.02 H new ATOM 0 HD3 LYS A 19 -4.792 11.836 -3.809 1.00 5.02 H new ATOM 0 HE2 LYS A 19 -6.636 10.958 -2.807 1.00 6.32 H new ATOM 0 HE3 LYS A 19 -6.368 12.199 -1.599 1.00 6.32 H new ATOM 0 HZ1 LYS A 19 -8.644 12.167 -2.331 1.00 7.52 H new ATOM 0 HZ2 LYS A 19 -7.913 13.635 -2.770 1.00 7.52 H new ATOM 0 HZ3 LYS A 19 -8.173 12.433 -3.941 1.00 7.52 H new ATOM 336 N SER A 20 -2.938 10.466 -1.986 1.00 0.85 N ATOM 337 CA SER A 20 -3.463 9.140 -1.723 1.00 0.79 C ATOM 338 C SER A 20 -2.442 8.169 -2.292 1.00 0.80 C ATOM 339 O SER A 20 -2.678 7.510 -3.291 1.00 1.48 O ATOM 340 CB SER A 20 -4.837 9.002 -2.383 1.00 1.06 C ATOM 341 OG SER A 20 -5.859 9.479 -1.524 1.00 1.75 O ATOM 0 H SER A 20 -2.258 10.485 -2.746 1.00 0.85 H new ATOM 0 HA SER A 20 -3.609 8.941 -0.661 1.00 0.79 H new ATOM 0 HB2 SER A 20 -4.853 9.560 -3.319 1.00 1.06 H new ATOM 0 HB3 SER A 20 -5.023 7.957 -2.631 1.00 1.06 H new ATOM 0 HG SER A 20 -5.516 10.227 -0.991 1.00 1.75 H new ATOM 347 N THR A 21 -1.258 8.146 -1.691 1.00 0.39 N ATOM 348 CA THR A 21 -0.242 7.139 -1.909 1.00 0.32 C ATOM 349 C THR A 21 -0.817 5.801 -1.480 1.00 0.28 C ATOM 350 O THR A 21 -0.660 5.374 -0.336 1.00 0.33 O ATOM 351 CB THR A 21 0.977 7.528 -1.078 1.00 0.34 C ATOM 352 OG1 THR A 21 1.479 8.739 -1.606 1.00 0.54 O ATOM 353 CG2 THR A 21 2.101 6.489 -1.055 1.00 0.35 C ATOM 0 H THR A 21 -0.975 8.856 -1.016 1.00 0.39 H new ATOM 0 HA THR A 21 0.059 7.065 -2.954 1.00 0.32 H new ATOM 0 HB THR A 21 0.644 7.616 -0.044 1.00 0.34 H new ATOM 0 HG1 THR A 21 0.854 9.088 -2.276 1.00 0.54 H new ATOM 0 HG21 THR A 21 2.923 6.855 -0.440 1.00 0.35 H new ATOM 0 HG22 THR A 21 1.724 5.555 -0.639 1.00 0.35 H new ATOM 0 HG23 THR A 21 2.457 6.316 -2.070 1.00 0.35 H new ATOM 361 N TRP A 22 -1.523 5.154 -2.398 1.00 0.28 N ATOM 362 CA TRP A 22 -1.974 3.804 -2.173 1.00 0.28 C ATOM 363 C TRP A 22 -0.898 2.869 -2.661 1.00 0.29 C ATOM 364 O TRP A 22 0.119 3.317 -3.180 1.00 0.33 O ATOM 365 CB TRP A 22 -3.297 3.589 -2.895 1.00 0.33 C ATOM 366 CG TRP A 22 -4.442 4.308 -2.266 1.00 0.29 C ATOM 367 CD1 TRP A 22 -4.371 5.230 -1.282 1.00 0.34 C ATOM 368 CD2 TRP A 22 -5.850 4.172 -2.576 1.00 0.32 C ATOM 369 NE1 TRP A 22 -5.634 5.682 -0.971 1.00 0.39 N ATOM 370 CE2 TRP A 22 -6.582 5.102 -1.783 1.00 0.39 C ATOM 371 CE3 TRP A 22 -6.572 3.361 -3.470 1.00 0.37 C ATOM 372 CZ2 TRP A 22 -7.964 5.269 -1.921 1.00 0.49 C ATOM 373 CZ3 TRP A 22 -7.954 3.541 -3.645 1.00 0.45 C ATOM 374 CH2 TRP A 22 -8.643 4.508 -2.888 1.00 0.52 C ATOM 0 H TRP A 22 -1.791 5.548 -3.300 1.00 0.28 H new ATOM 0 HA TRP A 22 -2.149 3.610 -1.115 1.00 0.28 H new ATOM 0 HB2 TRP A 22 -3.195 3.919 -3.929 1.00 0.33 H new ATOM 0 HB3 TRP A 22 -3.518 2.522 -2.921 1.00 0.33 H new ATOM 0 HD1 TRP A 22 -3.459 5.563 -0.809 1.00 0.34 H new ATOM 0 HE1 TRP A 22 -5.840 6.358 -0.235 1.00 0.39 H new ATOM 0 HE3 TRP A 22 -6.058 2.592 -4.028 1.00 0.37 H new ATOM 0 HZ2 TRP A 22 -8.499 5.969 -1.296 1.00 0.49 H new ATOM 0 HZ3 TRP A 22 -8.489 2.936 -4.362 1.00 0.45 H new ATOM 0 HH2 TRP A 22 -9.699 4.666 -3.051 1.00 0.52 H new ATOM 385 N LEU A 23 -1.114 1.573 -2.494 1.00 0.29 N ATOM 386 CA LEU A 23 -0.247 0.529 -2.999 1.00 0.32 C ATOM 387 C LEU A 23 -0.956 -0.797 -2.792 1.00 0.37 C ATOM 388 O LEU A 23 -2.033 -0.852 -2.190 1.00 0.46 O ATOM 389 CB LEU A 23 1.147 0.609 -2.350 1.00 0.31 C ATOM 390 CG LEU A 23 1.142 0.787 -0.824 1.00 0.34 C ATOM 391 CD1 LEU A 23 0.846 -0.528 -0.129 1.00 0.46 C ATOM 392 CD2 LEU A 23 2.509 1.284 -0.338 1.00 0.41 C ATOM 0 H LEU A 23 -1.923 1.212 -1.988 1.00 0.29 H new ATOM 0 HA LEU A 23 -0.058 0.647 -4.066 1.00 0.32 H new ATOM 0 HB2 LEU A 23 1.697 -0.300 -2.593 1.00 0.31 H new ATOM 0 HB3 LEU A 23 1.692 1.441 -2.796 1.00 0.31 H new ATOM 0 HG LEU A 23 0.368 1.516 -0.583 1.00 0.34 H new ATOM 0 HD11 LEU A 23 0.848 -0.377 0.951 1.00 0.46 H new ATOM 0 HD12 LEU A 23 -0.132 -0.893 -0.443 1.00 0.46 H new ATOM 0 HD13 LEU A 23 1.609 -1.260 -0.394 1.00 0.46 H new ATOM 0 HD21 LEU A 23 2.488 1.405 0.745 1.00 0.41 H new ATOM 0 HD22 LEU A 23 3.277 0.559 -0.608 1.00 0.41 H new ATOM 0 HD23 LEU A 23 2.735 2.242 -0.806 1.00 0.41 H new ATOM 404 N ILE A 24 -0.341 -1.866 -3.276 1.00 0.39 N ATOM 405 CA ILE A 24 -0.902 -3.191 -3.256 1.00 0.42 C ATOM 406 C ILE A 24 0.130 -4.002 -2.497 1.00 0.43 C ATOM 407 O ILE A 24 1.143 -4.418 -3.058 1.00 0.44 O ATOM 408 CB ILE A 24 -1.088 -3.739 -4.683 1.00 0.47 C ATOM 409 CG1 ILE A 24 -1.958 -2.774 -5.496 1.00 0.55 C ATOM 410 CG2 ILE A 24 -1.737 -5.133 -4.612 1.00 0.57 C ATOM 411 CD1 ILE A 24 -2.071 -3.140 -6.980 1.00 1.79 C ATOM 0 H ILE A 24 0.585 -1.825 -3.702 1.00 0.39 H new ATOM 0 HA ILE A 24 -1.891 -3.222 -2.798 1.00 0.42 H new ATOM 0 HB ILE A 24 -0.120 -3.828 -5.176 1.00 0.47 H new ATOM 0 HG12 ILE A 24 -2.957 -2.747 -5.061 1.00 0.55 H new ATOM 0 HG13 ILE A 24 -1.546 -1.769 -5.410 1.00 0.55 H new ATOM 0 HG21 ILE A 24 -1.870 -5.524 -5.621 1.00 0.57 H new ATOM 0 HG22 ILE A 24 -1.094 -5.805 -4.044 1.00 0.57 H new ATOM 0 HG23 ILE A 24 -2.707 -5.058 -4.121 1.00 0.57 H new ATOM 0 HD11 ILE A 24 -2.702 -2.411 -7.488 1.00 1.79 H new ATOM 0 HD12 ILE A 24 -1.079 -3.138 -7.432 1.00 1.79 H new ATOM 0 HD13 ILE A 24 -2.512 -4.132 -7.078 1.00 1.79 H new ATOM 423 N LEU A 25 -0.083 -4.174 -1.200 1.00 0.52 N ATOM 424 CA LEU A 25 0.722 -5.076 -0.419 1.00 0.54 C ATOM 425 C LEU A 25 -0.099 -6.327 -0.171 1.00 0.67 C ATOM 426 O LEU A 25 -0.903 -6.348 0.737 1.00 1.13 O ATOM 427 CB LEU A 25 1.163 -4.382 0.876 1.00 0.55 C ATOM 428 CG LEU A 25 2.497 -3.683 0.664 1.00 0.52 C ATOM 429 CD1 LEU A 25 2.772 -2.735 1.820 1.00 0.60 C ATOM 430 CD2 LEU A 25 3.606 -4.712 0.654 1.00 0.71 C ATOM 0 H LEU A 25 -0.812 -3.694 -0.673 1.00 0.52 H new ATOM 0 HA LEU A 25 1.635 -5.362 -0.941 1.00 0.54 H new ATOM 0 HB2 LEU A 25 0.409 -3.658 1.185 1.00 0.55 H new ATOM 0 HB3 LEU A 25 1.250 -5.114 1.679 1.00 0.55 H new ATOM 0 HG LEU A 25 2.458 -3.138 -0.279 1.00 0.52 H new ATOM 0 HD11 LEU A 25 3.729 -2.237 1.663 1.00 0.60 H new ATOM 0 HD12 LEU A 25 1.979 -1.989 1.875 1.00 0.60 H new ATOM 0 HD13 LEU A 25 2.805 -3.298 2.753 1.00 0.60 H new ATOM 0 HD21 LEU A 25 4.563 -4.214 0.502 1.00 0.71 H new ATOM 0 HD22 LEU A 25 3.620 -5.242 1.607 1.00 0.71 H new ATOM 0 HD23 LEU A 25 3.435 -5.423 -0.154 1.00 0.71 H new ATOM 442 N HIS A 26 0.089 -7.382 -0.956 1.00 0.53 N ATOM 443 CA HIS A 26 -0.516 -8.687 -0.709 1.00 0.60 C ATOM 444 C HIS A 26 -2.004 -8.660 -1.054 1.00 0.65 C ATOM 445 O HIS A 26 -2.833 -8.775 -0.158 1.00 1.21 O ATOM 446 CB HIS A 26 -0.304 -9.179 0.743 1.00 0.70 C ATOM 447 CG HIS A 26 1.101 -9.051 1.275 1.00 1.17 C ATOM 448 ND1 HIS A 26 1.571 -8.036 2.063 1.00 1.91 N flip ATOM 449 CD2 HIS A 26 2.113 -9.975 1.136 1.00 1.42 C flip ATOM 450 CE1 HIS A 26 2.899 -8.325 2.383 1.00 2.44 C flip ATOM 451 NE2 HIS A 26 3.177 -9.510 1.818 1.00 2.16 N flip ATOM 0 H HIS A 26 0.673 -7.355 -1.792 1.00 0.53 H new ATOM 0 HA HIS A 26 -0.009 -9.399 -1.360 1.00 0.60 H new ATOM 0 HB2 HIS A 26 -0.974 -8.622 1.398 1.00 0.70 H new ATOM 0 HB3 HIS A 26 -0.601 -10.226 0.800 1.00 0.70 H new ATOM 0 HD2 HIS A 26 2.063 -10.901 0.583 1.00 1.42 H new ATOM 0 HE1 HIS A 26 3.570 -7.715 2.970 1.00 2.44 H new ATOM 0 HE2 HIS A 26 4.072 -9.993 1.895 1.00 2.16 H new ATOM 459 N HIS A 27 -2.346 -8.597 -2.351 1.00 0.59 N ATOM 460 CA HIS A 27 -3.725 -8.520 -2.854 1.00 0.62 C ATOM 461 C HIS A 27 -4.667 -7.761 -1.912 1.00 0.55 C ATOM 462 O HIS A 27 -5.801 -8.156 -1.646 1.00 0.63 O ATOM 463 CB HIS A 27 -4.235 -9.943 -3.162 1.00 0.75 C ATOM 464 CG HIS A 27 -3.902 -10.972 -2.106 1.00 1.37 C ATOM 465 ND1 HIS A 27 -2.763 -11.747 -2.079 1.00 2.26 N ATOM 466 CD2 HIS A 27 -4.639 -11.274 -0.993 1.00 2.71 C ATOM 467 CE1 HIS A 27 -2.816 -12.502 -0.968 1.00 2.73 C ATOM 468 NE2 HIS A 27 -3.942 -12.257 -0.279 1.00 3.15 N ATOM 0 H HIS A 27 -1.651 -8.598 -3.098 1.00 0.59 H new ATOM 0 HA HIS A 27 -3.717 -7.936 -3.775 1.00 0.62 H new ATOM 0 HB2 HIS A 27 -5.317 -9.908 -3.288 1.00 0.75 H new ATOM 0 HB3 HIS A 27 -3.814 -10.268 -4.113 1.00 0.75 H new ATOM 0 HD2 HIS A 27 -5.586 -10.834 -0.716 1.00 2.71 H new ATOM 0 HE1 HIS A 27 -2.056 -13.209 -0.670 1.00 2.73 H new ATOM 0 HE2 HIS A 27 -4.233 -12.700 0.593 1.00 3.15 H new ATOM 476 N LYS A 28 -4.192 -6.609 -1.444 1.00 0.52 N ATOM 477 CA LYS A 28 -4.889 -5.713 -0.545 1.00 0.49 C ATOM 478 C LYS A 28 -4.539 -4.309 -0.976 1.00 0.39 C ATOM 479 O LYS A 28 -3.507 -4.115 -1.609 1.00 0.45 O ATOM 480 CB LYS A 28 -4.384 -5.939 0.882 1.00 0.68 C ATOM 481 CG LYS A 28 -5.047 -7.130 1.568 1.00 1.05 C ATOM 482 CD LYS A 28 -6.545 -6.878 1.722 1.00 1.82 C ATOM 483 CE LYS A 28 -7.056 -7.666 2.923 1.00 1.71 C ATOM 484 NZ LYS A 28 -8.528 -7.781 2.914 1.00 3.36 N ATOM 0 H LYS A 28 -3.266 -6.265 -1.698 1.00 0.52 H new ATOM 0 HA LYS A 28 -5.966 -5.882 -0.572 1.00 0.49 H new ATOM 0 HB2 LYS A 28 -3.305 -6.094 0.859 1.00 0.68 H new ATOM 0 HB3 LYS A 28 -4.564 -5.040 1.472 1.00 0.68 H new ATOM 0 HG2 LYS A 28 -4.881 -8.035 0.984 1.00 1.05 H new ATOM 0 HG3 LYS A 28 -4.595 -7.294 2.546 1.00 1.05 H new ATOM 0 HD2 LYS A 28 -6.736 -5.814 1.860 1.00 1.82 H new ATOM 0 HD3 LYS A 28 -7.074 -7.182 0.819 1.00 1.82 H new ATOM 0 HE2 LYS A 28 -6.613 -8.662 2.920 1.00 1.71 H new ATOM 0 HE3 LYS A 28 -6.735 -7.177 3.843 1.00 1.71 H new ATOM 0 HZ1 LYS A 28 -8.839 -8.323 3.745 1.00 3.36 H new ATOM 0 HZ2 LYS A 28 -8.951 -6.831 2.942 1.00 3.36 H new ATOM 0 HZ3 LYS A 28 -8.833 -8.270 2.048 1.00 3.36 H new ATOM 498 N VAL A 29 -5.360 -3.334 -0.607 1.00 0.33 N ATOM 499 CA VAL A 29 -5.156 -1.955 -0.973 1.00 0.30 C ATOM 500 C VAL A 29 -4.915 -1.214 0.325 1.00 0.29 C ATOM 501 O VAL A 29 -5.790 -1.164 1.194 1.00 0.33 O ATOM 502 CB VAL A 29 -6.406 -1.470 -1.697 1.00 0.28 C ATOM 503 CG1 VAL A 29 -6.663 0.018 -1.548 1.00 0.66 C ATOM 504 CG2 VAL A 29 -6.471 -1.905 -3.141 1.00 0.55 C ATOM 0 H VAL A 29 -6.193 -3.489 -0.039 1.00 0.33 H new ATOM 0 HA VAL A 29 -4.311 -1.798 -1.643 1.00 0.30 H new ATOM 0 HB VAL A 29 -7.224 -1.973 -1.181 1.00 0.28 H new ATOM 0 HG11 VAL A 29 -7.569 0.287 -2.091 1.00 0.66 H new ATOM 0 HG12 VAL A 29 -6.786 0.262 -0.493 1.00 0.66 H new ATOM 0 HG13 VAL A 29 -5.819 0.575 -1.953 1.00 0.66 H new ATOM 0 HG21 VAL A 29 -7.386 -1.525 -3.595 1.00 0.55 H new ATOM 0 HG22 VAL A 29 -5.609 -1.511 -3.679 1.00 0.55 H new ATOM 0 HG23 VAL A 29 -6.465 -2.994 -3.194 1.00 0.55 H new ATOM 514 N TYR A 30 -3.721 -0.656 0.458 1.00 0.33 N ATOM 515 CA TYR A 30 -3.345 0.123 1.600 1.00 0.36 C ATOM 516 C TYR A 30 -3.160 1.568 1.157 1.00 0.33 C ATOM 517 O TYR A 30 -2.865 1.815 -0.011 1.00 0.40 O ATOM 518 CB TYR A 30 -2.056 -0.491 2.114 1.00 0.46 C ATOM 519 CG TYR A 30 -2.208 -1.830 2.800 1.00 0.47 C ATOM 520 CD1 TYR A 30 -2.618 -1.886 4.138 1.00 1.92 C ATOM 521 CD2 TYR A 30 -1.934 -3.024 2.114 1.00 1.56 C ATOM 522 CE1 TYR A 30 -2.746 -3.124 4.787 1.00 1.96 C ATOM 523 CE2 TYR A 30 -1.986 -4.248 2.801 1.00 1.57 C ATOM 524 CZ TYR A 30 -2.381 -4.311 4.141 1.00 0.63 C ATOM 525 OH TYR A 30 -2.422 -5.504 4.796 1.00 0.74 O ATOM 0 H TYR A 30 -2.984 -0.740 -0.242 1.00 0.33 H new ATOM 0 HA TYR A 30 -4.094 0.122 2.392 1.00 0.36 H new ATOM 0 HB2 TYR A 30 -1.368 -0.606 1.276 1.00 0.46 H new ATOM 0 HB3 TYR A 30 -1.594 0.206 2.813 1.00 0.46 H new ATOM 0 HD1 TYR A 30 -2.836 -0.973 4.672 1.00 1.92 H new ATOM 0 HD2 TYR A 30 -1.685 -3.001 1.063 1.00 1.56 H new ATOM 0 HE1 TYR A 30 -3.130 -3.161 5.796 1.00 1.96 H new ATOM 0 HE2 TYR A 30 -1.716 -5.157 2.285 1.00 1.57 H new ATOM 0 HH TYR A 30 -1.955 -5.422 5.654 1.00 0.74 H new ATOM 535 N ASP A 31 -3.288 2.503 2.099 1.00 0.35 N ATOM 536 CA ASP A 31 -3.089 3.930 1.930 1.00 0.32 C ATOM 537 C ASP A 31 -2.156 4.383 3.028 1.00 0.36 C ATOM 538 O ASP A 31 -2.461 4.239 4.212 1.00 0.48 O ATOM 539 CB ASP A 31 -4.395 4.706 2.056 1.00 0.43 C ATOM 540 CG ASP A 31 -4.215 6.179 1.702 1.00 0.50 C ATOM 541 OD1 ASP A 31 -3.067 6.573 1.407 1.00 1.71 O ATOM 542 OD2 ASP A 31 -5.245 6.884 1.613 1.00 1.76 O ATOM 0 H ASP A 31 -3.549 2.263 3.055 1.00 0.35 H new ATOM 0 HA ASP A 31 -2.685 4.118 0.935 1.00 0.32 H new ATOM 0 HB2 ASP A 31 -5.145 4.264 1.401 1.00 0.43 H new ATOM 0 HB3 ASP A 31 -4.772 4.620 3.075 1.00 0.43 H new ATOM 547 N LEU A 32 -0.994 4.879 2.631 1.00 0.43 N ATOM 548 CA LEU A 32 0.013 5.330 3.558 1.00 0.51 C ATOM 549 C LEU A 32 0.298 6.806 3.300 1.00 0.45 C ATOM 550 O LEU A 32 1.332 7.303 3.721 1.00 0.53 O ATOM 551 CB LEU A 32 1.259 4.422 3.551 1.00 0.65 C ATOM 552 CG LEU A 32 1.240 3.155 2.685 1.00 0.49 C ATOM 553 CD1 LEU A 32 2.587 2.447 2.858 1.00 0.49 C ATOM 554 CD2 LEU A 32 0.124 2.183 3.078 1.00 0.70 C ATOM 0 H LEU A 32 -0.729 4.977 1.651 1.00 0.43 H new ATOM 0 HA LEU A 32 -0.358 5.248 4.580 1.00 0.51 H new ATOM 0 HB2 LEU A 32 2.108 5.027 3.233 1.00 0.65 H new ATOM 0 HB3 LEU A 32 1.452 4.117 4.580 1.00 0.65 H new ATOM 0 HG LEU A 32 1.060 3.455 1.653 1.00 0.49 H new ATOM 0 HD11 LEU A 32 2.602 1.541 2.253 1.00 0.49 H new ATOM 0 HD12 LEU A 32 3.391 3.111 2.538 1.00 0.49 H new ATOM 0 HD13 LEU A 32 2.728 2.185 3.907 1.00 0.49 H new ATOM 0 HD21 LEU A 32 0.160 1.306 2.431 1.00 0.70 H new ATOM 0 HD22 LEU A 32 0.258 1.875 4.115 1.00 0.70 H new ATOM 0 HD23 LEU A 32 -0.842 2.675 2.968 1.00 0.70 H new ATOM 566 N THR A 33 -0.618 7.542 2.661 1.00 0.40 N ATOM 567 CA THR A 33 -0.499 8.988 2.471 1.00 0.40 C ATOM 568 C THR A 33 -0.172 9.694 3.777 1.00 0.40 C ATOM 569 O THR A 33 0.737 10.516 3.819 1.00 0.50 O ATOM 570 CB THR A 33 -1.763 9.558 1.797 1.00 0.51 C ATOM 571 OG1 THR A 33 -1.387 10.024 0.521 1.00 1.07 O ATOM 572 CG2 THR A 33 -2.401 10.755 2.487 1.00 0.76 C ATOM 0 H THR A 33 -1.468 7.146 2.259 1.00 0.40 H new ATOM 0 HA THR A 33 0.338 9.176 1.798 1.00 0.40 H new ATOM 0 HB THR A 33 -2.489 8.745 1.813 1.00 0.51 H new ATOM 0 HG1 THR A 33 -1.271 10.997 0.549 1.00 1.07 H new ATOM 0 HG21 THR A 33 -3.281 11.072 1.927 1.00 0.76 H new ATOM 0 HG22 THR A 33 -2.696 10.477 3.499 1.00 0.76 H new ATOM 0 HG23 THR A 33 -1.684 11.575 2.530 1.00 0.76 H new ATOM 580 N LYS A 34 -0.893 9.379 4.851 1.00 0.41 N ATOM 581 CA LYS A 34 -0.674 10.072 6.112 1.00 0.46 C ATOM 582 C LYS A 34 0.468 9.423 6.900 1.00 0.44 C ATOM 583 O LYS A 34 0.840 9.913 7.956 1.00 0.51 O ATOM 584 CB LYS A 34 -2.006 10.116 6.873 1.00 0.59 C ATOM 585 CG LYS A 34 -2.191 11.406 7.682 1.00 1.32 C ATOM 586 CD LYS A 34 -1.757 11.259 9.145 1.00 1.29 C ATOM 587 CE LYS A 34 -2.425 12.342 9.995 1.00 2.12 C ATOM 588 NZ LYS A 34 -2.295 12.038 11.436 1.00 2.33 N ATOM 0 H LYS A 34 -1.619 8.663 4.872 1.00 0.41 H new ATOM 0 HA LYS A 34 -0.352 11.099 5.942 1.00 0.46 H new ATOM 0 HB2 LYS A 34 -2.827 10.018 6.163 1.00 0.59 H new ATOM 0 HB3 LYS A 34 -2.062 9.260 7.546 1.00 0.59 H new ATOM 0 HG2 LYS A 34 -1.616 12.207 7.216 1.00 1.32 H new ATOM 0 HG3 LYS A 34 -3.239 11.704 7.647 1.00 1.32 H new ATOM 0 HD2 LYS A 34 -2.030 10.272 9.517 1.00 1.29 H new ATOM 0 HD3 LYS A 34 -0.673 11.340 9.222 1.00 1.29 H new ATOM 0 HE2 LYS A 34 -1.971 13.309 9.781 1.00 2.12 H new ATOM 0 HE3 LYS A 34 -3.479 12.419 9.729 1.00 2.12 H new ATOM 0 HZ1 LYS A 34 -2.756 12.787 11.992 1.00 2.33 H new ATOM 0 HZ2 LYS A 34 -2.750 11.125 11.641 1.00 2.33 H new ATOM 0 HZ3 LYS A 34 -1.288 11.988 11.691 1.00 2.33 H new ATOM 602 N PHE A 35 1.028 8.331 6.377 1.00 0.38 N ATOM 603 CA PHE A 35 2.114 7.568 6.966 1.00 0.39 C ATOM 604 C PHE A 35 3.424 7.795 6.216 1.00 0.34 C ATOM 605 O PHE A 35 4.467 7.342 6.663 1.00 0.34 O ATOM 606 CB PHE A 35 1.752 6.093 6.901 1.00 0.42 C ATOM 607 CG PHE A 35 2.720 5.153 7.607 1.00 0.43 C ATOM 608 CD1 PHE A 35 3.038 5.284 8.972 1.00 1.57 C ATOM 609 CD2 PHE A 35 3.348 4.145 6.866 1.00 1.24 C ATOM 610 CE1 PHE A 35 4.000 4.430 9.560 1.00 1.55 C ATOM 611 CE2 PHE A 35 4.256 3.256 7.461 1.00 1.26 C ATOM 612 CZ PHE A 35 4.632 3.427 8.799 1.00 0.43 C ATOM 0 H PHE A 35 0.716 7.941 5.487 1.00 0.38 H new ATOM 0 HA PHE A 35 2.254 7.893 7.997 1.00 0.39 H new ATOM 0 HB2 PHE A 35 0.761 5.960 7.335 1.00 0.42 H new ATOM 0 HB3 PHE A 35 1.684 5.798 5.854 1.00 0.42 H new ATOM 0 HD1 PHE A 35 2.547 6.037 9.571 1.00 1.57 H new ATOM 0 HD2 PHE A 35 3.129 4.049 5.813 1.00 1.24 H new ATOM 0 HE1 PHE A 35 4.253 4.548 10.603 1.00 1.55 H new ATOM 0 HE2 PHE A 35 4.666 2.439 6.886 1.00 1.26 H new ATOM 0 HZ PHE A 35 5.393 2.801 9.240 1.00 0.43 H new ATOM 622 N LEU A 36 3.391 8.492 5.082 1.00 0.32 N ATOM 623 CA LEU A 36 4.573 8.871 4.317 1.00 0.37 C ATOM 624 C LEU A 36 5.589 9.534 5.220 1.00 0.44 C ATOM 625 O LEU A 36 6.658 8.981 5.463 1.00 0.49 O ATOM 626 CB LEU A 36 4.149 9.780 3.140 1.00 0.36 C ATOM 627 CG LEU A 36 3.587 9.095 1.889 1.00 0.45 C ATOM 628 CD1 LEU A 36 3.385 10.135 0.783 1.00 1.02 C ATOM 629 CD2 LEU A 36 4.501 7.986 1.392 1.00 0.57 C ATOM 0 H LEU A 36 2.520 8.816 4.661 1.00 0.32 H new ATOM 0 HA LEU A 36 5.051 7.985 3.900 1.00 0.37 H new ATOM 0 HB2 LEU A 36 3.398 10.479 3.508 1.00 0.36 H new ATOM 0 HB3 LEU A 36 5.015 10.370 2.841 1.00 0.36 H new ATOM 0 HG LEU A 36 2.632 8.642 2.155 1.00 0.45 H new ATOM 0 HD11 LEU A 36 2.985 9.648 -0.106 1.00 1.02 H new ATOM 0 HD12 LEU A 36 2.685 10.898 1.124 1.00 1.02 H new ATOM 0 HD13 LEU A 36 4.341 10.601 0.543 1.00 1.02 H new ATOM 0 HD21 LEU A 36 4.066 7.527 0.504 1.00 0.57 H new ATOM 0 HD22 LEU A 36 5.477 8.403 1.144 1.00 0.57 H new ATOM 0 HD23 LEU A 36 4.616 7.233 2.171 1.00 0.57 H new ATOM 641 N GLU A 37 5.232 10.668 5.801 1.00 0.58 N ATOM 642 CA GLU A 37 6.112 11.357 6.733 1.00 0.69 C ATOM 643 C GLU A 37 6.003 10.762 8.146 1.00 0.73 C ATOM 644 O GLU A 37 6.292 11.430 9.134 1.00 1.10 O ATOM 645 CB GLU A 37 5.807 12.854 6.656 1.00 0.82 C ATOM 646 CG GLU A 37 6.333 13.412 5.320 1.00 1.28 C ATOM 647 CD GLU A 37 7.424 14.456 5.551 1.00 2.11 C ATOM 648 OE1 GLU A 37 8.532 14.042 5.959 1.00 3.42 O ATOM 649 OE2 GLU A 37 7.128 15.655 5.343 1.00 2.56 O ATOM 0 H GLU A 37 4.337 11.132 5.644 1.00 0.58 H new ATOM 0 HA GLU A 37 7.158 11.216 6.460 1.00 0.69 H new ATOM 0 HB2 GLU A 37 4.733 13.023 6.736 1.00 0.82 H new ATOM 0 HB3 GLU A 37 6.275 13.376 7.491 1.00 0.82 H new ATOM 0 HG2 GLU A 37 6.728 12.598 4.712 1.00 1.28 H new ATOM 0 HG3 GLU A 37 5.511 13.858 4.760 1.00 1.28 H new ATOM 656 N GLU A 38 5.585 9.498 8.261 1.00 0.52 N ATOM 657 CA GLU A 38 5.469 8.780 9.521 1.00 0.56 C ATOM 658 C GLU A 38 6.056 7.354 9.442 1.00 0.52 C ATOM 659 O GLU A 38 6.017 6.643 10.447 1.00 0.68 O ATOM 660 CB GLU A 38 3.994 8.777 9.974 1.00 0.77 C ATOM 661 CG GLU A 38 3.739 9.648 11.211 1.00 1.14 C ATOM 662 CD GLU A 38 2.557 9.131 12.042 1.00 1.27 C ATOM 663 OE1 GLU A 38 2.816 8.305 12.946 1.00 2.20 O ATOM 664 OE2 GLU A 38 1.411 9.572 11.784 1.00 2.08 O ATOM 0 H GLU A 38 5.312 8.936 7.455 1.00 0.52 H new ATOM 0 HA GLU A 38 6.066 9.299 10.271 1.00 0.56 H new ATOM 0 HB2 GLU A 38 3.368 9.130 9.154 1.00 0.77 H new ATOM 0 HB3 GLU A 38 3.689 7.753 10.190 1.00 0.77 H new ATOM 0 HG2 GLU A 38 4.636 9.670 11.830 1.00 1.14 H new ATOM 0 HG3 GLU A 38 3.542 10.673 10.898 1.00 1.14 H new ATOM 671 N HIS A 39 6.616 6.914 8.301 1.00 0.44 N ATOM 672 CA HIS A 39 7.152 5.566 8.149 1.00 0.47 C ATOM 673 C HIS A 39 8.604 5.551 8.607 1.00 0.48 C ATOM 674 O HIS A 39 9.397 6.354 8.116 1.00 0.74 O ATOM 675 CB HIS A 39 6.998 5.073 6.706 1.00 0.58 C ATOM 676 CG HIS A 39 7.701 3.776 6.346 1.00 0.39 C ATOM 677 ND1 HIS A 39 8.695 3.731 5.419 1.00 0.54 N ATOM 678 CD2 HIS A 39 7.438 2.476 6.714 1.00 0.41 C ATOM 679 CE1 HIS A 39 9.017 2.457 5.180 1.00 0.57 C ATOM 680 NE2 HIS A 39 8.268 1.645 5.939 1.00 0.33 N ATOM 0 H HIS A 39 6.706 7.489 7.463 1.00 0.44 H new ATOM 0 HA HIS A 39 6.586 4.875 8.774 1.00 0.47 H new ATOM 0 HB2 HIS A 39 5.935 4.951 6.501 1.00 0.58 H new ATOM 0 HB3 HIS A 39 7.364 5.854 6.039 1.00 0.58 H new ATOM 0 HD1 HIS A 39 9.127 4.542 4.976 1.00 0.54 H new ATOM 0 HD2 HIS A 39 6.726 2.153 7.460 1.00 0.41 H new ATOM 0 HE1 HIS A 39 9.770 2.129 4.479 1.00 0.57 H new ATOM 688 N PRO A 40 8.964 4.655 9.538 1.00 0.60 N ATOM 689 CA PRO A 40 10.316 4.538 10.041 1.00 0.59 C ATOM 690 C PRO A 40 11.216 3.923 8.973 1.00 1.05 C ATOM 691 O PRO A 40 11.403 2.711 8.904 1.00 1.99 O ATOM 692 CB PRO A 40 10.223 3.710 11.325 1.00 0.86 C ATOM 693 CG PRO A 40 8.919 2.932 11.191 1.00 1.31 C ATOM 694 CD PRO A 40 8.083 3.687 10.164 1.00 1.10 C ATOM 0 HA PRO A 40 10.768 5.502 10.274 1.00 0.59 H new ATOM 0 HB2 PRO A 40 11.076 3.039 11.426 1.00 0.86 H new ATOM 0 HB3 PRO A 40 10.214 4.349 12.208 1.00 0.86 H new ATOM 0 HG2 PRO A 40 9.107 1.909 10.865 1.00 1.31 H new ATOM 0 HG3 PRO A 40 8.401 2.872 12.148 1.00 1.31 H new ATOM 0 HD2 PRO A 40 7.671 3.003 9.422 1.00 1.10 H new ATOM 0 HD3 PRO A 40 7.239 4.184 10.642 1.00 1.10 H new ATOM 702 N GLY A 41 11.781 4.788 8.131 1.00 0.62 N ATOM 703 CA GLY A 41 12.736 4.400 7.120 1.00 1.02 C ATOM 704 C GLY A 41 12.760 5.419 5.994 1.00 0.56 C ATOM 705 O GLY A 41 13.678 6.227 5.914 1.00 0.82 O ATOM 0 H GLY A 41 11.579 5.788 8.140 1.00 0.62 H new ATOM 0 HA2 GLY A 41 13.729 4.314 7.562 1.00 1.02 H new ATOM 0 HA3 GLY A 41 12.477 3.418 6.724 1.00 1.02 H new ATOM 709 N GLY A 42 11.767 5.366 5.106 1.00 0.47 N ATOM 710 CA GLY A 42 11.704 6.283 3.976 1.00 0.69 C ATOM 711 C GLY A 42 10.289 6.446 3.445 1.00 0.53 C ATOM 712 O GLY A 42 9.543 5.481 3.374 1.00 1.22 O ATOM 0 H GLY A 42 10.998 4.697 5.150 1.00 0.47 H new ATOM 0 HA2 GLY A 42 12.091 7.256 4.278 1.00 0.69 H new ATOM 0 HA3 GLY A 42 12.350 5.917 3.178 1.00 0.69 H new ATOM 716 N GLU A 43 9.931 7.640 2.993 1.00 0.58 N ATOM 717 CA GLU A 43 8.624 7.893 2.405 1.00 0.40 C ATOM 718 C GLU A 43 8.625 7.635 0.895 1.00 0.38 C ATOM 719 O GLU A 43 7.615 7.236 0.325 1.00 0.36 O ATOM 720 CB GLU A 43 8.239 9.332 2.766 1.00 0.56 C ATOM 721 CG GLU A 43 8.967 10.435 1.990 1.00 1.06 C ATOM 722 CD GLU A 43 8.088 10.998 0.869 1.00 2.41 C ATOM 723 OE1 GLU A 43 7.322 11.943 1.159 1.00 3.35 O ATOM 724 OE2 GLU A 43 8.173 10.458 -0.255 1.00 3.61 O ATOM 0 H GLU A 43 10.538 8.459 3.024 1.00 0.58 H new ATOM 0 HA GLU A 43 7.878 7.206 2.804 1.00 0.40 H new ATOM 0 HB2 GLU A 43 7.167 9.451 2.609 1.00 0.56 H new ATOM 0 HB3 GLU A 43 8.424 9.481 3.830 1.00 0.56 H new ATOM 0 HG2 GLU A 43 9.249 11.237 2.672 1.00 1.06 H new ATOM 0 HG3 GLU A 43 9.889 10.037 1.567 1.00 1.06 H new ATOM 731 N GLU A 44 9.775 7.802 0.241 1.00 0.45 N ATOM 732 CA GLU A 44 9.840 7.743 -1.220 1.00 0.48 C ATOM 733 C GLU A 44 9.686 6.310 -1.680 1.00 0.45 C ATOM 734 O GLU A 44 9.009 6.051 -2.667 1.00 0.44 O ATOM 735 CB GLU A 44 11.143 8.313 -1.787 1.00 0.57 C ATOM 736 CG GLU A 44 11.168 8.206 -3.332 1.00 1.22 C ATOM 737 CD GLU A 44 11.422 9.538 -4.037 1.00 2.34 C ATOM 738 OE1 GLU A 44 12.496 10.127 -3.784 1.00 3.16 O ATOM 739 OE2 GLU A 44 10.546 9.940 -4.839 1.00 3.50 O ATOM 0 H GLU A 44 10.670 7.978 0.697 1.00 0.45 H new ATOM 0 HA GLU A 44 9.024 8.362 -1.595 1.00 0.48 H new ATOM 0 HB2 GLU A 44 11.248 9.356 -1.489 1.00 0.57 H new ATOM 0 HB3 GLU A 44 11.993 7.775 -1.368 1.00 0.57 H new ATOM 0 HG2 GLU A 44 11.942 7.497 -3.626 1.00 1.22 H new ATOM 0 HG3 GLU A 44 10.216 7.800 -3.674 1.00 1.22 H new ATOM 746 N VAL A 45 10.233 5.355 -0.926 1.00 0.47 N ATOM 747 CA VAL A 45 9.981 3.958 -1.211 1.00 0.48 C ATOM 748 C VAL A 45 8.481 3.707 -1.287 1.00 0.42 C ATOM 749 O VAL A 45 8.021 2.872 -2.065 1.00 0.47 O ATOM 750 CB VAL A 45 10.635 3.068 -0.149 1.00 0.54 C ATOM 751 CG1 VAL A 45 12.145 2.973 -0.377 1.00 0.97 C ATOM 752 CG2 VAL A 45 10.356 3.518 1.292 1.00 0.98 C ATOM 0 H VAL A 45 10.843 5.528 -0.127 1.00 0.47 H new ATOM 0 HA VAL A 45 10.422 3.706 -2.175 1.00 0.48 H new ATOM 0 HB VAL A 45 10.177 2.086 -0.266 1.00 0.54 H new ATOM 0 HG11 VAL A 45 12.589 2.336 0.388 1.00 0.97 H new ATOM 0 HG12 VAL A 45 12.338 2.546 -1.361 1.00 0.97 H new ATOM 0 HG13 VAL A 45 12.585 3.969 -0.321 1.00 0.97 H new ATOM 0 HG21 VAL A 45 10.851 2.840 1.987 1.00 0.98 H new ATOM 0 HG22 VAL A 45 10.737 4.529 1.438 1.00 0.98 H new ATOM 0 HG23 VAL A 45 9.282 3.505 1.476 1.00 0.98 H new ATOM 762 N LEU A 46 7.700 4.485 -0.534 1.00 0.39 N ATOM 763 CA LEU A 46 6.264 4.182 -0.520 1.00 0.38 C ATOM 764 C LEU A 46 5.632 4.675 -1.819 1.00 0.35 C ATOM 765 O LEU A 46 4.646 4.113 -2.290 1.00 0.40 O ATOM 766 CB LEU A 46 5.581 4.788 0.706 1.00 0.40 C ATOM 767 CG LEU A 46 6.243 4.404 2.042 1.00 0.39 C ATOM 768 CD1 LEU A 46 5.303 4.656 3.229 1.00 0.54 C ATOM 769 CD2 LEU A 46 6.704 2.949 2.091 1.00 0.46 C ATOM 0 H LEU A 46 8.005 5.274 0.036 1.00 0.39 H new ATOM 0 HA LEU A 46 6.127 3.103 -0.452 1.00 0.38 H new ATOM 0 HB2 LEU A 46 5.581 5.874 0.610 1.00 0.40 H new ATOM 0 HB3 LEU A 46 4.539 4.470 0.724 1.00 0.40 H new ATOM 0 HG LEU A 46 7.122 5.044 2.116 1.00 0.39 H new ATOM 0 HD11 LEU A 46 5.803 4.374 4.155 1.00 0.54 H new ATOM 0 HD12 LEU A 46 5.039 5.713 3.266 1.00 0.54 H new ATOM 0 HD13 LEU A 46 4.398 4.060 3.109 1.00 0.54 H new ATOM 0 HD21 LEU A 46 7.161 2.745 3.059 1.00 0.46 H new ATOM 0 HD22 LEU A 46 5.847 2.291 1.948 1.00 0.46 H new ATOM 0 HD23 LEU A 46 7.433 2.772 1.301 1.00 0.46 H new ATOM 781 N ARG A 47 6.235 5.695 -2.434 1.00 0.34 N ATOM 782 CA ARG A 47 5.825 6.204 -3.728 1.00 0.35 C ATOM 783 C ARG A 47 6.412 5.393 -4.880 1.00 0.37 C ATOM 784 O ARG A 47 5.818 5.352 -5.950 1.00 0.42 O ATOM 785 CB ARG A 47 6.256 7.664 -3.856 1.00 0.39 C ATOM 786 CG ARG A 47 5.163 8.465 -4.569 1.00 0.85 C ATOM 787 CD ARG A 47 5.810 9.543 -5.435 1.00 1.33 C ATOM 788 NE ARG A 47 4.919 10.693 -5.601 1.00 2.14 N ATOM 789 CZ ARG A 47 5.294 11.854 -6.148 1.00 2.99 C ATOM 790 NH1 ARG A 47 6.516 11.978 -6.664 1.00 3.16 N ATOM 791 NH2 ARG A 47 4.453 12.889 -6.171 1.00 4.43 N ATOM 0 H ARG A 47 7.032 6.192 -2.035 1.00 0.34 H new ATOM 0 HA ARG A 47 4.740 6.120 -3.790 1.00 0.35 H new ATOM 0 HB2 ARG A 47 6.443 8.086 -2.868 1.00 0.39 H new ATOM 0 HB3 ARG A 47 7.190 7.730 -4.413 1.00 0.39 H new ATOM 0 HG2 ARG A 47 4.555 7.803 -5.186 1.00 0.85 H new ATOM 0 HG3 ARG A 47 4.496 8.922 -3.838 1.00 0.85 H new ATOM 0 HD2 ARG A 47 6.745 9.867 -4.979 1.00 1.33 H new ATOM 0 HD3 ARG A 47 6.059 9.128 -6.412 1.00 1.33 H new ATOM 0 HE ARG A 47 3.955 10.603 -5.280 1.00 2.14 H new ATOM 0 HH11 ARG A 47 7.162 11.189 -6.641 1.00 3.16 H new ATOM 0 HH12 ARG A 47 6.806 12.862 -7.082 1.00 3.16 H new ATOM 0 HH21 ARG A 47 3.520 12.797 -5.770 1.00 4.43 H new ATOM 0 HH22 ARG A 47 4.743 13.773 -6.589 1.00 4.43 H new ATOM 805 N GLU A 48 7.547 4.721 -4.682 1.00 0.40 N ATOM 806 CA GLU A 48 8.214 3.972 -5.743 1.00 0.44 C ATOM 807 C GLU A 48 7.380 2.758 -6.143 1.00 0.41 C ATOM 808 O GLU A 48 7.516 2.245 -7.248 1.00 0.50 O ATOM 809 CB GLU A 48 9.610 3.517 -5.283 1.00 0.51 C ATOM 810 CG GLU A 48 10.725 4.171 -6.104 1.00 0.64 C ATOM 811 CD GLU A 48 12.005 3.335 -6.039 1.00 1.36 C ATOM 812 OE1 GLU A 48 12.672 3.383 -4.982 1.00 2.81 O ATOM 813 OE2 GLU A 48 12.287 2.641 -7.041 1.00 1.80 O ATOM 0 H GLU A 48 8.027 4.682 -3.783 1.00 0.40 H new ATOM 0 HA GLU A 48 8.323 4.627 -6.608 1.00 0.44 H new ATOM 0 HB2 GLU A 48 9.743 3.763 -4.230 1.00 0.51 H new ATOM 0 HB3 GLU A 48 9.685 2.433 -5.369 1.00 0.51 H new ATOM 0 HG2 GLU A 48 10.406 4.277 -7.141 1.00 0.64 H new ATOM 0 HG3 GLU A 48 10.921 5.175 -5.727 1.00 0.64 H new ATOM 820 N GLN A 49 6.499 2.322 -5.245 1.00 0.35 N ATOM 821 CA GLN A 49 5.598 1.205 -5.462 1.00 0.35 C ATOM 822 C GLN A 49 4.144 1.647 -5.318 1.00 0.35 C ATOM 823 O GLN A 49 3.227 0.827 -5.283 1.00 0.36 O ATOM 824 CB GLN A 49 5.933 0.134 -4.434 1.00 0.37 C ATOM 825 CG GLN A 49 7.401 -0.304 -4.497 1.00 0.41 C ATOM 826 CD GLN A 49 7.738 -1.034 -5.798 1.00 0.80 C ATOM 827 OE1 GLN A 49 6.872 -1.290 -6.621 1.00 1.55 O ATOM 828 NE2 GLN A 49 8.996 -1.401 -5.999 1.00 0.82 N ATOM 0 H GLN A 49 6.394 2.750 -4.325 1.00 0.35 H new ATOM 0 HA GLN A 49 5.721 0.814 -6.472 1.00 0.35 H new ATOM 0 HB2 GLN A 49 5.713 0.512 -3.436 1.00 0.37 H new ATOM 0 HB3 GLN A 49 5.292 -0.733 -4.595 1.00 0.37 H new ATOM 0 HG2 GLN A 49 8.043 0.572 -4.398 1.00 0.41 H new ATOM 0 HG3 GLN A 49 7.619 -0.956 -3.651 1.00 0.41 H new ATOM 0 HE21 GLN A 49 9.709 -1.181 -5.304 1.00 0.82 H new ATOM 0 HE22 GLN A 49 9.251 -1.904 -6.849 1.00 0.82 H new ATOM 837 N ALA A 50 3.927 2.953 -5.186 1.00 0.37 N ATOM 838 CA ALA A 50 2.593 3.490 -5.040 1.00 0.41 C ATOM 839 C ALA A 50 1.734 3.142 -6.249 1.00 0.37 C ATOM 840 O ALA A 50 2.217 3.071 -7.377 1.00 0.42 O ATOM 841 CB ALA A 50 2.629 4.996 -4.833 1.00 0.58 C ATOM 0 H ALA A 50 4.667 3.655 -5.178 1.00 0.37 H new ATOM 0 HA ALA A 50 2.147 3.035 -4.156 1.00 0.41 H new ATOM 0 HB1 ALA A 50 1.612 5.373 -4.726 1.00 0.58 H new ATOM 0 HB2 ALA A 50 3.198 5.226 -3.932 1.00 0.58 H new ATOM 0 HB3 ALA A 50 3.103 5.470 -5.692 1.00 0.58 H new ATOM 847 N GLY A 51 0.438 2.944 -6.009 1.00 0.35 N ATOM 848 CA GLY A 51 -0.498 2.462 -7.000 1.00 0.39 C ATOM 849 C GLY A 51 -0.007 1.165 -7.650 1.00 0.39 C ATOM 850 O GLY A 51 -0.397 0.877 -8.775 1.00 0.45 O ATOM 0 H GLY A 51 0.010 3.120 -5.100 1.00 0.35 H new ATOM 0 HA2 GLY A 51 -1.468 2.292 -6.534 1.00 0.39 H new ATOM 0 HA3 GLY A 51 -0.642 3.223 -7.767 1.00 0.39 H new ATOM 854 N GLY A 52 0.859 0.384 -6.996 1.00 0.37 N ATOM 855 CA GLY A 52 1.532 -0.741 -7.619 1.00 0.40 C ATOM 856 C GLY A 52 1.855 -1.799 -6.575 1.00 0.38 C ATOM 857 O GLY A 52 1.503 -1.655 -5.405 1.00 0.39 O ATOM 0 H GLY A 52 1.108 0.522 -6.017 1.00 0.37 H new ATOM 0 HA2 GLY A 52 0.899 -1.168 -8.397 1.00 0.40 H new ATOM 0 HA3 GLY A 52 2.449 -0.404 -8.103 1.00 0.40 H new ATOM 861 N ASP A 53 2.485 -2.891 -7.004 1.00 0.42 N ATOM 862 CA ASP A 53 2.786 -4.014 -6.129 1.00 0.42 C ATOM 863 C ASP A 53 4.007 -3.670 -5.300 1.00 0.43 C ATOM 864 O ASP A 53 5.119 -3.665 -5.813 1.00 0.64 O ATOM 865 CB ASP A 53 3.020 -5.305 -6.929 1.00 0.49 C ATOM 866 CG ASP A 53 2.018 -6.370 -6.492 1.00 1.78 C ATOM 867 OD1 ASP A 53 0.808 -6.124 -6.696 1.00 2.97 O ATOM 868 OD2 ASP A 53 2.466 -7.396 -5.938 1.00 2.90 O ATOM 0 H ASP A 53 2.799 -3.019 -7.966 1.00 0.42 H new ATOM 0 HA ASP A 53 1.932 -4.194 -5.476 1.00 0.42 H new ATOM 0 HB2 ASP A 53 2.913 -5.108 -7.996 1.00 0.49 H new ATOM 0 HB3 ASP A 53 4.037 -5.663 -6.771 1.00 0.49 H new ATOM 873 N ALA A 54 3.822 -3.380 -4.015 1.00 0.39 N ATOM 874 CA ALA A 54 4.967 -3.094 -3.176 1.00 0.38 C ATOM 875 C ALA A 54 5.398 -4.328 -2.402 1.00 0.40 C ATOM 876 O ALA A 54 6.405 -4.273 -1.709 1.00 0.44 O ATOM 877 CB ALA A 54 4.676 -1.921 -2.246 1.00 0.39 C ATOM 0 H ALA A 54 2.916 -3.339 -3.548 1.00 0.39 H new ATOM 0 HA ALA A 54 5.799 -2.807 -3.820 1.00 0.38 H new ATOM 0 HB1 ALA A 54 5.550 -1.724 -1.625 1.00 0.39 H new ATOM 0 HB2 ALA A 54 4.444 -1.036 -2.838 1.00 0.39 H new ATOM 0 HB3 ALA A 54 3.826 -2.164 -1.609 1.00 0.39 H new ATOM 883 N THR A 55 4.662 -5.438 -2.498 1.00 0.45 N ATOM 884 CA THR A 55 4.972 -6.657 -1.794 1.00 0.55 C ATOM 885 C THR A 55 6.379 -7.126 -2.062 1.00 0.59 C ATOM 886 O THR A 55 7.039 -7.510 -1.112 1.00 0.68 O ATOM 887 CB THR A 55 3.955 -7.709 -2.209 1.00 0.66 C ATOM 888 OG1 THR A 55 2.698 -7.267 -1.782 1.00 1.00 O ATOM 889 CG2 THR A 55 4.212 -9.026 -1.509 1.00 1.01 C ATOM 0 H THR A 55 3.825 -5.503 -3.078 1.00 0.45 H new ATOM 0 HA THR A 55 4.915 -6.477 -0.720 1.00 0.55 H new ATOM 0 HB THR A 55 4.017 -7.851 -3.288 1.00 0.66 H new ATOM 0 HG1 THR A 55 2.644 -7.329 -0.805 1.00 1.00 H new ATOM 0 HG21 THR A 55 3.469 -9.758 -1.826 1.00 1.01 H new ATOM 0 HG22 THR A 55 5.208 -9.386 -1.766 1.00 1.01 H new ATOM 0 HG23 THR A 55 4.144 -8.884 -0.430 1.00 1.01 H new ATOM 897 N GLU A 56 6.856 -7.070 -3.305 1.00 0.59 N ATOM 898 CA GLU A 56 8.219 -7.482 -3.604 1.00 0.67 C ATOM 899 C GLU A 56 9.222 -6.798 -2.676 1.00 0.63 C ATOM 900 O GLU A 56 10.146 -7.449 -2.214 1.00 0.81 O ATOM 901 CB GLU A 56 8.544 -7.206 -5.077 1.00 0.75 C ATOM 902 CG GLU A 56 8.181 -5.770 -5.497 1.00 2.53 C ATOM 903 CD GLU A 56 8.891 -5.328 -6.778 1.00 3.46 C ATOM 904 OE1 GLU A 56 10.129 -5.496 -6.835 1.00 3.84 O ATOM 905 OE2 GLU A 56 8.208 -4.789 -7.672 1.00 4.46 O ATOM 0 H GLU A 56 6.322 -6.746 -4.111 1.00 0.59 H new ATOM 0 HA GLU A 56 8.300 -8.555 -3.430 1.00 0.67 H new ATOM 0 HB2 GLU A 56 9.607 -7.375 -5.250 1.00 0.75 H new ATOM 0 HB3 GLU A 56 8.002 -7.914 -5.705 1.00 0.75 H new ATOM 0 HG2 GLU A 56 7.103 -5.701 -5.642 1.00 2.53 H new ATOM 0 HG3 GLU A 56 8.438 -5.084 -4.690 1.00 2.53 H new ATOM 912 N ASN A 57 8.999 -5.523 -2.336 1.00 0.55 N ATOM 913 CA ASN A 57 9.840 -4.752 -1.432 1.00 0.53 C ATOM 914 C ASN A 57 9.581 -5.185 -0.005 1.00 0.48 C ATOM 915 O ASN A 57 10.510 -5.501 0.738 1.00 0.53 O ATOM 916 CB ASN A 57 9.502 -3.257 -1.528 1.00 0.53 C ATOM 917 CG ASN A 57 10.651 -2.468 -2.117 1.00 0.92 C ATOM 918 OD1 ASN A 57 10.516 -2.034 -3.361 1.00 2.32 O flip ATOM 919 ND2 ASN A 57 11.654 -2.232 -1.457 1.00 1.52 N flip ATOM 0 H ASN A 57 8.206 -4.991 -2.695 1.00 0.55 H new ATOM 0 HA ASN A 57 10.880 -4.921 -1.710 1.00 0.53 H new ATOM 0 HB2 ASN A 57 8.613 -3.122 -2.144 1.00 0.53 H new ATOM 0 HB3 ASN A 57 9.265 -2.872 -0.536 1.00 0.53 H new ATOM 0 HD21 ASN A 57 11.729 -2.580 -0.501 1.00 1.52 H new ATOM 0 HD22 ASN A 57 12.415 -1.687 -1.863 1.00 1.52 H new ATOM 926 N PHE A 58 8.304 -5.143 0.390 1.00 0.46 N ATOM 927 CA PHE A 58 8.000 -5.485 1.803 1.00 0.47 C ATOM 928 C PHE A 58 8.577 -6.855 2.210 1.00 0.48 C ATOM 929 O PHE A 58 9.031 -7.011 3.342 1.00 0.47 O ATOM 930 CB PHE A 58 6.493 -5.421 2.068 1.00 0.56 C ATOM 931 CG PHE A 58 6.042 -5.353 3.526 1.00 0.75 C ATOM 932 CD1 PHE A 58 6.134 -6.470 4.383 1.00 1.79 C ATOM 933 CD2 PHE A 58 5.454 -4.170 4.017 1.00 2.40 C ATOM 934 CE1 PHE A 58 5.653 -6.394 5.705 1.00 1.79 C ATOM 935 CE2 PHE A 58 4.970 -4.100 5.334 1.00 2.67 C ATOM 936 CZ PHE A 58 5.077 -5.209 6.185 1.00 1.41 C ATOM 0 H PHE A 58 7.506 -4.895 -0.194 1.00 0.46 H new ATOM 0 HA PHE A 58 8.491 -4.737 2.426 1.00 0.47 H new ATOM 0 HB2 PHE A 58 6.096 -4.548 1.551 1.00 0.56 H new ATOM 0 HB3 PHE A 58 6.033 -6.298 1.613 1.00 0.56 H new ATOM 0 HD1 PHE A 58 6.575 -7.388 4.024 1.00 1.79 H new ATOM 0 HD2 PHE A 58 5.375 -3.307 3.373 1.00 2.40 H new ATOM 0 HE1 PHE A 58 5.728 -7.254 6.353 1.00 1.79 H new ATOM 0 HE2 PHE A 58 4.514 -3.189 5.692 1.00 2.67 H new ATOM 0 HZ PHE A 58 4.719 -5.151 7.202 1.00 1.41 H new ATOM 946 N GLU A 59 8.581 -7.826 1.291 1.00 0.57 N ATOM 947 CA GLU A 59 9.092 -9.186 1.455 1.00 0.68 C ATOM 948 C GLU A 59 10.603 -9.242 1.246 1.00 0.73 C ATOM 949 O GLU A 59 11.267 -9.975 1.972 1.00 0.86 O ATOM 950 CB GLU A 59 8.419 -10.120 0.431 1.00 0.82 C ATOM 951 CG GLU A 59 7.253 -10.924 1.024 1.00 1.04 C ATOM 952 CD GLU A 59 7.689 -12.257 1.640 1.00 1.32 C ATOM 953 OE1 GLU A 59 8.395 -13.017 0.941 1.00 2.35 O ATOM 954 OE2 GLU A 59 7.259 -12.516 2.789 1.00 1.73 O ATOM 0 H GLU A 59 8.204 -7.671 0.356 1.00 0.57 H new ATOM 0 HA GLU A 59 8.865 -9.506 2.472 1.00 0.68 H new ATOM 0 HB2 GLU A 59 8.054 -9.527 -0.408 1.00 0.82 H new ATOM 0 HB3 GLU A 59 9.163 -10.810 0.034 1.00 0.82 H new ATOM 0 HG2 GLU A 59 6.757 -10.324 1.787 1.00 1.04 H new ATOM 0 HG3 GLU A 59 6.518 -11.116 0.242 1.00 1.04 H new ATOM 961 N ASP A 60 11.152 -8.475 0.293 1.00 0.73 N ATOM 962 CA ASP A 60 12.595 -8.456 0.026 1.00 0.82 C ATOM 963 C ASP A 60 13.308 -8.125 1.318 1.00 0.73 C ATOM 964 O ASP A 60 14.307 -8.746 1.677 1.00 0.88 O ATOM 965 CB ASP A 60 12.999 -7.366 -0.994 1.00 0.89 C ATOM 966 CG ASP A 60 13.645 -7.897 -2.274 1.00 1.25 C ATOM 967 OD1 ASP A 60 14.081 -9.070 -2.279 1.00 1.61 O ATOM 968 OD2 ASP A 60 13.759 -7.088 -3.221 1.00 2.45 O ATOM 0 H ASP A 60 10.611 -7.855 -0.310 1.00 0.73 H new ATOM 0 HA ASP A 60 12.864 -9.432 -0.378 1.00 0.82 H new ATOM 0 HB2 ASP A 60 12.112 -6.792 -1.262 1.00 0.89 H new ATOM 0 HB3 ASP A 60 13.692 -6.676 -0.513 1.00 0.89 H new ATOM 973 N VAL A 61 12.787 -7.109 2.010 1.00 0.59 N ATOM 974 CA VAL A 61 13.355 -6.763 3.289 1.00 0.69 C ATOM 975 C VAL A 61 12.840 -7.742 4.339 1.00 0.61 C ATOM 976 O VAL A 61 13.595 -8.196 5.196 1.00 0.92 O ATOM 977 CB VAL A 61 13.104 -5.288 3.638 1.00 0.90 C ATOM 978 CG1 VAL A 61 13.677 -4.905 5.015 1.00 2.11 C ATOM 979 CG2 VAL A 61 13.762 -4.397 2.574 1.00 2.12 C ATOM 0 H VAL A 61 11.999 -6.536 1.709 1.00 0.59 H new ATOM 0 HA VAL A 61 14.440 -6.858 3.255 1.00 0.69 H new ATOM 0 HB VAL A 61 12.024 -5.141 3.667 1.00 0.90 H new ATOM 0 HG11 VAL A 61 13.473 -3.853 5.214 1.00 2.11 H new ATOM 0 HG12 VAL A 61 13.210 -5.517 5.786 1.00 2.11 H new ATOM 0 HG13 VAL A 61 14.754 -5.073 5.021 1.00 2.11 H new ATOM 0 HG21 VAL A 61 13.586 -3.349 2.818 1.00 2.12 H new ATOM 0 HG22 VAL A 61 14.835 -4.589 2.551 1.00 2.12 H new ATOM 0 HG23 VAL A 61 13.333 -4.619 1.597 1.00 2.12 H new ATOM 989 N GLY A 62 11.554 -8.080 4.268 1.00 0.51 N ATOM 990 CA GLY A 62 10.933 -9.062 5.134 1.00 0.83 C ATOM 991 C GLY A 62 9.999 -8.359 6.103 1.00 1.15 C ATOM 992 O GLY A 62 8.886 -8.834 6.336 1.00 2.68 O ATOM 0 H GLY A 62 10.909 -7.668 3.593 1.00 0.51 H new ATOM 0 HA2 GLY A 62 10.379 -9.789 4.540 1.00 0.83 H new ATOM 0 HA3 GLY A 62 11.696 -9.614 5.683 1.00 0.83 H new ATOM 996 N HIS A 63 10.451 -7.209 6.632 1.00 0.55 N ATOM 997 CA HIS A 63 9.802 -6.446 7.693 1.00 0.46 C ATOM 998 C HIS A 63 9.542 -7.300 8.945 1.00 0.62 C ATOM 999 O HIS A 63 9.775 -8.508 8.963 1.00 1.30 O ATOM 1000 CB HIS A 63 8.522 -5.789 7.144 1.00 0.48 C ATOM 1001 CG HIS A 63 8.697 -4.485 6.405 1.00 0.43 C ATOM 1002 ND1 HIS A 63 9.103 -4.359 5.104 1.00 0.52 N ATOM 1003 CD2 HIS A 63 8.364 -3.239 6.870 1.00 0.34 C ATOM 1004 CE1 HIS A 63 9.039 -3.051 4.786 1.00 0.45 C ATOM 1005 NE2 HIS A 63 8.591 -2.328 5.833 1.00 0.33 N ATOM 0 H HIS A 63 11.316 -6.774 6.313 1.00 0.55 H new ATOM 0 HA HIS A 63 10.477 -5.655 8.020 1.00 0.46 H new ATOM 0 HB2 HIS A 63 8.035 -6.498 6.474 1.00 0.48 H new ATOM 0 HB3 HIS A 63 7.841 -5.620 7.978 1.00 0.48 H new ATOM 0 HD1 HIS A 63 9.400 -5.116 4.488 1.00 0.52 H new ATOM 0 HD2 HIS A 63 7.994 -3.004 7.857 1.00 0.34 H new ATOM 0 HE1 HIS A 63 9.309 -2.638 3.825 1.00 0.45 H new ATOM 1013 N SER A 64 9.049 -6.662 10.010 1.00 0.44 N ATOM 1014 CA SER A 64 8.616 -7.344 11.223 1.00 0.64 C ATOM 1015 C SER A 64 7.092 -7.376 11.311 1.00 0.57 C ATOM 1016 O SER A 64 6.391 -6.709 10.553 1.00 0.47 O ATOM 1017 CB SER A 64 9.215 -6.634 12.436 1.00 0.88 C ATOM 1018 OG SER A 64 10.616 -6.765 12.361 1.00 2.11 O ATOM 0 H SER A 64 8.940 -5.649 10.050 1.00 0.44 H new ATOM 0 HA SER A 64 8.966 -8.376 11.201 1.00 0.64 H new ATOM 0 HB2 SER A 64 8.929 -5.582 12.443 1.00 0.88 H new ATOM 0 HB3 SER A 64 8.839 -7.073 13.360 1.00 0.88 H new ATOM 0 HG SER A 64 11.028 -6.316 13.128 1.00 2.11 H new ATOM 1024 N THR A 65 6.558 -8.133 12.269 1.00 0.78 N ATOM 1025 CA THR A 65 5.128 -8.308 12.430 1.00 0.86 C ATOM 1026 C THR A 65 4.434 -7.035 12.908 1.00 0.78 C ATOM 1027 O THR A 65 3.328 -6.751 12.464 1.00 0.77 O ATOM 1028 CB THR A 65 4.926 -9.466 13.401 1.00 1.14 C ATOM 1029 OG1 THR A 65 5.450 -10.620 12.782 1.00 1.32 O ATOM 1030 CG2 THR A 65 3.455 -9.658 13.743 1.00 1.25 C ATOM 0 H THR A 65 7.115 -8.642 12.956 1.00 0.78 H new ATOM 0 HA THR A 65 4.669 -8.532 11.467 1.00 0.86 H new ATOM 0 HB THR A 65 5.437 -9.262 14.342 1.00 1.14 H new ATOM 0 HG1 THR A 65 5.340 -11.390 13.379 1.00 1.32 H new ATOM 0 HG21 THR A 65 3.349 -10.492 14.437 1.00 1.25 H new ATOM 0 HG22 THR A 65 3.067 -8.750 14.204 1.00 1.25 H new ATOM 0 HG23 THR A 65 2.894 -9.870 12.833 1.00 1.25 H new ATOM 1038 N ASP A 66 5.094 -6.226 13.740 1.00 0.78 N ATOM 1039 CA ASP A 66 4.591 -4.908 14.149 1.00 0.79 C ATOM 1040 C ASP A 66 4.307 -4.079 12.904 1.00 0.65 C ATOM 1041 O ASP A 66 3.299 -3.393 12.740 1.00 0.73 O ATOM 1042 CB ASP A 66 5.680 -4.194 14.968 1.00 0.94 C ATOM 1043 CG ASP A 66 5.164 -3.758 16.330 1.00 1.41 C ATOM 1044 OD1 ASP A 66 4.161 -3.016 16.342 1.00 2.27 O ATOM 1045 OD2 ASP A 66 5.785 -4.182 17.329 1.00 2.20 O ATOM 0 H ASP A 66 5.996 -6.466 14.152 1.00 0.78 H new ATOM 0 HA ASP A 66 3.683 -5.025 14.741 1.00 0.79 H new ATOM 0 HB2 ASP A 66 6.533 -4.860 15.098 1.00 0.94 H new ATOM 0 HB3 ASP A 66 6.037 -3.323 14.418 1.00 0.94 H new ATOM 1050 N ALA A 67 5.244 -4.206 11.977 1.00 0.52 N ATOM 1051 CA ALA A 67 5.220 -3.539 10.709 1.00 0.50 C ATOM 1052 C ALA A 67 4.134 -4.178 9.824 1.00 0.59 C ATOM 1053 O ALA A 67 3.477 -3.502 9.043 1.00 0.91 O ATOM 1054 CB ALA A 67 6.662 -3.612 10.183 1.00 0.68 C ATOM 0 H ALA A 67 6.064 -4.799 12.103 1.00 0.52 H new ATOM 0 HA ALA A 67 4.937 -2.487 10.745 1.00 0.50 H new ATOM 0 HB1 ALA A 67 6.721 -3.120 9.212 1.00 0.68 H new ATOM 0 HB2 ALA A 67 7.331 -3.112 10.884 1.00 0.68 H new ATOM 0 HB3 ALA A 67 6.959 -4.656 10.079 1.00 0.68 H new ATOM 1060 N ARG A 68 3.830 -5.468 9.982 1.00 0.44 N ATOM 1061 CA ARG A 68 2.652 -6.023 9.322 1.00 0.54 C ATOM 1062 C ARG A 68 1.339 -5.502 9.984 1.00 0.61 C ATOM 1063 O ARG A 68 0.290 -5.550 9.354 1.00 0.74 O ATOM 1064 CB ARG A 68 2.651 -7.563 9.424 1.00 0.68 C ATOM 1065 CG ARG A 68 2.226 -8.262 8.120 1.00 1.32 C ATOM 1066 CD ARG A 68 3.433 -8.833 7.348 1.00 2.22 C ATOM 1067 NE ARG A 68 3.423 -10.308 7.299 1.00 2.34 N ATOM 1068 CZ ARG A 68 4.327 -11.067 6.659 1.00 3.23 C ATOM 1069 NH1 ARG A 68 5.369 -10.508 6.044 1.00 4.39 N ATOM 1070 NH2 ARG A 68 4.188 -12.394 6.632 1.00 3.52 N ATOM 0 H ARG A 68 4.366 -6.129 10.544 1.00 0.44 H new ATOM 0 HA ARG A 68 2.691 -5.709 8.279 1.00 0.54 H new ATOM 0 HB2 ARG A 68 3.649 -7.902 9.700 1.00 0.68 H new ATOM 0 HB3 ARG A 68 1.978 -7.866 10.226 1.00 0.68 H new ATOM 0 HG2 ARG A 68 1.530 -9.068 8.352 1.00 1.32 H new ATOM 0 HG3 ARG A 68 1.693 -7.553 7.486 1.00 1.32 H new ATOM 0 HD2 ARG A 68 3.431 -8.438 6.332 1.00 2.22 H new ATOM 0 HD3 ARG A 68 4.356 -8.494 7.819 1.00 2.22 H new ATOM 0 HE ARG A 68 2.670 -10.789 7.790 1.00 2.34 H new ATOM 0 HH11 ARG A 68 5.485 -9.495 6.057 1.00 4.39 H new ATOM 0 HH12 ARG A 68 6.050 -11.093 5.561 1.00 4.39 H new ATOM 0 HH21 ARG A 68 3.394 -12.833 7.098 1.00 3.52 H new ATOM 0 HH22 ARG A 68 4.876 -12.969 6.145 1.00 3.52 H new ATOM 1084 N GLU A 69 1.338 -5.069 11.258 1.00 0.57 N ATOM 1085 CA GLU A 69 0.113 -4.743 12.023 1.00 0.67 C ATOM 1086 C GLU A 69 -0.343 -3.321 11.767 1.00 0.58 C ATOM 1087 O GLU A 69 -1.538 -3.080 11.613 1.00 0.59 O ATOM 1088 CB GLU A 69 0.345 -4.866 13.541 1.00 0.89 C ATOM 1089 CG GLU A 69 -0.017 -6.246 14.095 1.00 1.14 C ATOM 1090 CD GLU A 69 -1.275 -6.187 14.969 1.00 1.75 C ATOM 1091 OE1 GLU A 69 -1.138 -5.804 16.151 1.00 1.99 O ATOM 1092 OE2 GLU A 69 -2.359 -6.521 14.438 1.00 2.86 O ATOM 0 H GLU A 69 2.195 -4.933 11.794 1.00 0.57 H new ATOM 0 HA GLU A 69 -0.642 -5.455 11.689 1.00 0.67 H new ATOM 0 HB2 GLU A 69 1.392 -4.656 13.760 1.00 0.89 H new ATOM 0 HB3 GLU A 69 -0.246 -4.108 14.055 1.00 0.89 H new ATOM 0 HG2 GLU A 69 -0.178 -6.940 13.270 1.00 1.14 H new ATOM 0 HG3 GLU A 69 0.816 -6.635 14.680 1.00 1.14 H new ATOM 1099 N LEU A 70 0.587 -2.372 11.674 1.00 0.57 N ATOM 1100 CA LEU A 70 0.266 -1.034 11.232 1.00 0.64 C ATOM 1101 C LEU A 70 -0.437 -1.104 9.889 1.00 0.54 C ATOM 1102 O LEU A 70 -1.285 -0.264 9.610 1.00 0.62 O ATOM 1103 CB LEU A 70 1.572 -0.265 11.093 1.00 0.79 C ATOM 1104 CG LEU A 70 2.107 0.240 12.427 1.00 0.80 C ATOM 1105 CD1 LEU A 70 3.638 0.325 12.422 1.00 2.15 C ATOM 1106 CD2 LEU A 70 1.513 1.611 12.712 1.00 1.06 C ATOM 0 H LEU A 70 1.571 -2.515 11.902 1.00 0.57 H new ATOM 0 HA LEU A 70 -0.391 -0.537 11.946 1.00 0.64 H new ATOM 0 HB2 LEU A 70 2.319 -0.908 10.628 1.00 0.79 H new ATOM 0 HB3 LEU A 70 1.420 0.582 10.424 1.00 0.79 H new ATOM 0 HG LEU A 70 1.818 -0.465 13.206 1.00 0.80 H new ATOM 0 HD11 LEU A 70 3.985 0.689 13.389 1.00 2.15 H new ATOM 0 HD12 LEU A 70 4.057 -0.664 12.235 1.00 2.15 H new ATOM 0 HD13 LEU A 70 3.962 1.011 11.639 1.00 2.15 H new ATOM 0 HD21 LEU A 70 1.891 1.980 13.665 1.00 1.06 H new ATOM 0 HD22 LEU A 70 1.795 2.302 11.918 1.00 1.06 H new ATOM 0 HD23 LEU A 70 0.427 1.535 12.757 1.00 1.06 H new ATOM 1118 N SER A 71 -0.150 -2.118 9.064 1.00 0.47 N ATOM 1119 CA SER A 71 -0.885 -2.240 7.825 1.00 0.56 C ATOM 1120 C SER A 71 -2.396 -2.242 8.059 1.00 0.57 C ATOM 1121 O SER A 71 -3.154 -1.635 7.312 1.00 0.72 O ATOM 1122 CB SER A 71 -0.339 -3.351 6.915 1.00 0.73 C ATOM 1123 OG SER A 71 -0.987 -4.605 7.039 1.00 2.06 O ATOM 0 H SER A 71 0.558 -2.833 9.231 1.00 0.47 H new ATOM 0 HA SER A 71 -0.710 -1.339 7.237 1.00 0.56 H new ATOM 0 HB2 SER A 71 -0.416 -3.021 5.879 1.00 0.73 H new ATOM 0 HB3 SER A 71 0.721 -3.485 7.129 1.00 0.73 H new ATOM 0 HG SER A 71 -0.640 -5.076 7.825 1.00 2.06 H new ATOM 1129 N LYS A 72 -2.861 -2.897 9.120 1.00 0.50 N ATOM 1130 CA LYS A 72 -4.280 -2.990 9.428 1.00 0.59 C ATOM 1131 C LYS A 72 -4.931 -1.607 9.600 1.00 0.59 C ATOM 1132 O LYS A 72 -6.122 -1.477 9.342 1.00 0.76 O ATOM 1133 CB LYS A 72 -4.450 -3.849 10.694 1.00 0.67 C ATOM 1134 CG LYS A 72 -5.777 -4.622 10.688 1.00 0.86 C ATOM 1135 CD LYS A 72 -5.577 -6.017 10.083 1.00 2.02 C ATOM 1136 CE LYS A 72 -6.909 -6.763 9.945 1.00 2.36 C ATOM 1137 NZ LYS A 72 -7.332 -7.399 11.213 1.00 2.99 N ATOM 0 H LYS A 72 -2.261 -3.378 9.790 1.00 0.50 H new ATOM 0 HA LYS A 72 -4.793 -3.460 8.589 1.00 0.59 H new ATOM 0 HB2 LYS A 72 -3.621 -4.552 10.770 1.00 0.67 H new ATOM 0 HB3 LYS A 72 -4.407 -3.209 11.575 1.00 0.67 H new ATOM 0 HG2 LYS A 72 -6.159 -4.710 11.705 1.00 0.86 H new ATOM 0 HG3 LYS A 72 -6.523 -4.073 10.114 1.00 0.86 H new ATOM 0 HD2 LYS A 72 -5.106 -5.927 9.104 1.00 2.02 H new ATOM 0 HD3 LYS A 72 -4.899 -6.594 10.711 1.00 2.02 H new ATOM 0 HE2 LYS A 72 -7.680 -6.067 9.616 1.00 2.36 H new ATOM 0 HE3 LYS A 72 -6.817 -7.526 9.172 1.00 2.36 H new ATOM 0 HZ1 LYS A 72 -8.237 -7.891 11.070 1.00 2.99 H new ATOM 0 HZ2 LYS A 72 -6.610 -8.084 11.516 1.00 2.99 H new ATOM 0 HZ3 LYS A 72 -7.446 -6.670 11.946 1.00 2.99 H new ATOM 1151 N THR A 73 -4.172 -0.571 9.979 1.00 0.50 N ATOM 1152 CA THR A 73 -4.681 0.793 10.146 1.00 0.54 C ATOM 1153 C THR A 73 -4.550 1.638 8.872 1.00 0.56 C ATOM 1154 O THR A 73 -4.865 2.827 8.885 1.00 0.72 O ATOM 1155 CB THR A 73 -4.020 1.444 11.372 1.00 0.57 C ATOM 1156 OG1 THR A 73 -4.939 2.331 11.966 1.00 1.25 O ATOM 1157 CG2 THR A 73 -2.741 2.229 11.077 1.00 1.19 C ATOM 0 H THR A 73 -3.176 -0.659 10.180 1.00 0.50 H new ATOM 0 HA THR A 73 -5.754 0.739 10.329 1.00 0.54 H new ATOM 0 HB THR A 73 -3.738 0.618 12.025 1.00 0.57 H new ATOM 0 HG1 THR A 73 -4.528 2.751 12.750 1.00 1.25 H new ATOM 0 HG21 THR A 73 -2.350 2.650 12.004 1.00 1.19 H new ATOM 0 HG22 THR A 73 -1.998 1.562 10.639 1.00 1.19 H new ATOM 0 HG23 THR A 73 -2.962 3.035 10.377 1.00 1.19 H new ATOM 1165 N PHE A 74 -4.076 1.027 7.788 1.00 0.52 N ATOM 1166 CA PHE A 74 -3.790 1.618 6.492 1.00 0.50 C ATOM 1167 C PHE A 74 -4.602 0.943 5.393 1.00 0.45 C ATOM 1168 O PHE A 74 -4.749 1.517 4.324 1.00 0.47 O ATOM 1169 CB PHE A 74 -2.306 1.437 6.186 1.00 0.56 C ATOM 1170 CG PHE A 74 -1.336 2.059 7.148 1.00 0.57 C ATOM 1171 CD1 PHE A 74 -1.636 3.229 7.869 1.00 1.89 C ATOM 1172 CD2 PHE A 74 -0.079 1.459 7.274 1.00 1.51 C ATOM 1173 CE1 PHE A 74 -0.684 3.764 8.749 1.00 1.90 C ATOM 1174 CE2 PHE A 74 0.896 2.046 8.075 1.00 1.56 C ATOM 1175 CZ PHE A 74 0.573 3.156 8.852 1.00 0.73 C ATOM 0 H PHE A 74 -3.867 0.029 7.799 1.00 0.52 H new ATOM 0 HA PHE A 74 -4.055 2.675 6.524 1.00 0.50 H new ATOM 0 HB2 PHE A 74 -2.097 0.368 6.136 1.00 0.56 H new ATOM 0 HB3 PHE A 74 -2.111 1.846 5.195 1.00 0.56 H new ATOM 0 HD1 PHE A 74 -2.594 3.712 7.746 1.00 1.89 H new ATOM 0 HD2 PHE A 74 0.135 0.540 6.749 1.00 1.51 H new ATOM 0 HE1 PHE A 74 -0.918 4.636 9.341 1.00 1.90 H new ATOM 0 HE2 PHE A 74 1.898 1.643 8.094 1.00 1.56 H new ATOM 0 HZ PHE A 74 1.302 3.553 9.543 1.00 0.73 H new ATOM 1185 N ILE A 75 -5.112 -0.276 5.587 1.00 0.45 N ATOM 1186 CA ILE A 75 -5.953 -0.898 4.583 1.00 0.42 C ATOM 1187 C ILE A 75 -7.162 0.008 4.374 1.00 0.42 C ATOM 1188 O ILE A 75 -7.885 0.321 5.317 1.00 0.51 O ATOM 1189 CB ILE A 75 -6.284 -2.352 4.987 1.00 0.45 C ATOM 1190 CG1 ILE A 75 -5.845 -3.317 3.878 1.00 0.66 C ATOM 1191 CG2 ILE A 75 -7.767 -2.616 5.288 1.00 0.67 C ATOM 1192 CD1 ILE A 75 -5.631 -4.731 4.432 1.00 0.92 C ATOM 0 H ILE A 75 -4.955 -0.840 6.423 1.00 0.45 H new ATOM 0 HA ILE A 75 -5.450 -0.994 3.621 1.00 0.42 H new ATOM 0 HB ILE A 75 -5.737 -2.517 5.915 1.00 0.45 H new ATOM 0 HG12 ILE A 75 -6.600 -3.341 3.092 1.00 0.66 H new ATOM 0 HG13 ILE A 75 -4.922 -2.958 3.423 1.00 0.66 H new ATOM 0 HG21 ILE A 75 -7.902 -3.662 5.562 1.00 0.67 H new ATOM 0 HG22 ILE A 75 -8.090 -1.980 6.113 1.00 0.67 H new ATOM 0 HG23 ILE A 75 -8.363 -2.393 4.403 1.00 0.67 H new ATOM 0 HD11 ILE A 75 -5.320 -5.395 3.625 1.00 0.92 H new ATOM 0 HD12 ILE A 75 -4.858 -4.708 5.200 1.00 0.92 H new ATOM 0 HD13 ILE A 75 -6.562 -5.097 4.865 1.00 0.92 H new ATOM 1204 N ILE A 76 -7.369 0.446 3.137 1.00 0.40 N ATOM 1205 CA ILE A 76 -8.537 1.230 2.772 1.00 0.42 C ATOM 1206 C ILE A 76 -9.454 0.413 1.874 1.00 0.45 C ATOM 1207 O ILE A 76 -10.511 0.904 1.493 1.00 0.54 O ATOM 1208 CB ILE A 76 -8.119 2.568 2.139 1.00 0.42 C ATOM 1209 CG1 ILE A 76 -7.359 2.389 0.816 1.00 0.45 C ATOM 1210 CG2 ILE A 76 -7.228 3.341 3.104 1.00 0.44 C ATOM 1211 CD1 ILE A 76 -8.315 2.381 -0.358 1.00 0.65 C ATOM 0 H ILE A 76 -6.731 0.266 2.362 1.00 0.40 H new ATOM 0 HA ILE A 76 -9.103 1.477 3.670 1.00 0.42 H new ATOM 0 HB ILE A 76 -9.039 3.114 1.930 1.00 0.42 H new ATOM 0 HG12 ILE A 76 -6.635 3.195 0.696 1.00 0.45 H new ATOM 0 HG13 ILE A 76 -6.796 1.456 0.838 1.00 0.45 H new ATOM 0 HG21 ILE A 76 -6.935 4.288 2.650 1.00 0.44 H new ATOM 0 HG22 ILE A 76 -7.774 3.535 4.027 1.00 0.44 H new ATOM 0 HG23 ILE A 76 -6.337 2.754 3.326 1.00 0.44 H new ATOM 0 HD11 ILE A 76 -7.754 2.253 -1.284 1.00 0.65 H new ATOM 0 HD12 ILE A 76 -9.022 1.559 -0.246 1.00 0.65 H new ATOM 0 HD13 ILE A 76 -8.859 3.325 -0.391 1.00 0.65 H new ATOM 1223 N GLY A 77 -9.070 -0.816 1.516 1.00 0.48 N ATOM 1224 CA GLY A 77 -9.855 -1.656 0.638 1.00 0.56 C ATOM 1225 C GLY A 77 -9.081 -2.917 0.293 1.00 0.42 C ATOM 1226 O GLY A 77 -8.100 -3.273 0.945 1.00 0.37 O ATOM 0 H GLY A 77 -8.202 -1.248 1.834 1.00 0.48 H new ATOM 0 HA2 GLY A 77 -10.797 -1.918 1.119 1.00 0.56 H new ATOM 0 HA3 GLY A 77 -10.103 -1.112 -0.273 1.00 0.56 H new ATOM 1230 N GLU A 78 -9.523 -3.609 -0.750 1.00 0.50 N ATOM 1231 CA GLU A 78 -8.858 -4.789 -1.262 1.00 0.44 C ATOM 1232 C GLU A 78 -9.011 -4.758 -2.785 1.00 0.49 C ATOM 1233 O GLU A 78 -9.916 -4.093 -3.296 1.00 0.59 O ATOM 1234 CB GLU A 78 -9.467 -6.008 -0.549 1.00 0.50 C ATOM 1235 CG GLU A 78 -9.044 -7.384 -1.089 1.00 1.87 C ATOM 1236 CD GLU A 78 -10.189 -8.186 -1.701 1.00 2.51 C ATOM 1237 OE1 GLU A 78 -11.184 -7.579 -2.133 1.00 3.45 O ATOM 1238 OE2 GLU A 78 -10.105 -9.429 -1.613 1.00 3.18 O ATOM 0 H GLU A 78 -10.366 -3.358 -1.267 1.00 0.50 H new ATOM 0 HA GLU A 78 -7.787 -4.837 -1.063 1.00 0.44 H new ATOM 0 HB2 GLU A 78 -9.202 -5.957 0.507 1.00 0.50 H new ATOM 0 HB3 GLU A 78 -10.553 -5.934 -0.609 1.00 0.50 H new ATOM 0 HG2 GLU A 78 -8.268 -7.245 -1.841 1.00 1.87 H new ATOM 0 HG3 GLU A 78 -8.602 -7.962 -0.277 1.00 1.87 H new ATOM 1245 N LEU A 79 -8.083 -5.405 -3.495 1.00 0.62 N ATOM 1246 CA LEU A 79 -8.110 -5.577 -4.936 1.00 0.80 C ATOM 1247 C LEU A 79 -9.413 -6.236 -5.359 1.00 0.58 C ATOM 1248 O LEU A 79 -9.856 -7.177 -4.711 1.00 0.66 O ATOM 1249 CB LEU A 79 -6.915 -6.459 -5.341 1.00 1.26 C ATOM 1250 CG LEU A 79 -5.825 -5.637 -6.019 1.00 0.71 C ATOM 1251 CD1 LEU A 79 -5.361 -4.462 -5.167 1.00 1.35 C ATOM 1252 CD2 LEU A 79 -4.619 -6.512 -6.366 1.00 1.62 C ATOM 0 H LEU A 79 -7.267 -5.836 -3.060 1.00 0.62 H new ATOM 0 HA LEU A 79 -8.042 -4.607 -5.429 1.00 0.80 H new ATOM 0 HB2 LEU A 79 -6.507 -6.950 -4.458 1.00 1.26 H new ATOM 0 HB3 LEU A 79 -7.253 -7.246 -6.016 1.00 1.26 H new ATOM 0 HG LEU A 79 -6.268 -5.238 -6.931 1.00 0.71 H new ATOM 0 HD11 LEU A 79 -4.585 -3.912 -5.698 1.00 1.35 H new ATOM 0 HD12 LEU A 79 -6.204 -3.800 -4.969 1.00 1.35 H new ATOM 0 HD13 LEU A 79 -4.962 -4.832 -4.223 1.00 1.35 H new ATOM 0 HD21 LEU A 79 -3.855 -5.903 -6.849 1.00 1.62 H new ATOM 0 HD22 LEU A 79 -4.212 -6.949 -5.454 1.00 1.62 H new ATOM 0 HD23 LEU A 79 -4.930 -7.308 -7.043 1.00 1.62 H new ATOM 1264 N HIS A 80 -9.998 -5.760 -6.461 1.00 0.53 N ATOM 1265 CA HIS A 80 -11.269 -6.266 -6.959 1.00 0.58 C ATOM 1266 C HIS A 80 -11.309 -7.788 -7.075 1.00 0.81 C ATOM 1267 O HIS A 80 -10.289 -8.426 -7.317 1.00 0.96 O ATOM 1268 CB HIS A 80 -11.572 -5.667 -8.338 1.00 0.71 C ATOM 1269 CG HIS A 80 -12.756 -4.742 -8.335 1.00 0.79 C ATOM 1270 ND1 HIS A 80 -13.748 -4.677 -9.287 1.00 1.30 N ATOM 1271 CD2 HIS A 80 -13.020 -3.793 -7.390 1.00 0.92 C ATOM 1272 CE1 HIS A 80 -14.584 -3.686 -8.924 1.00 1.29 C ATOM 1273 NE2 HIS A 80 -14.182 -3.124 -7.776 1.00 1.01 N ATOM 0 H HIS A 80 -9.600 -5.013 -7.030 1.00 0.53 H new ATOM 0 HA HIS A 80 -12.020 -5.967 -6.227 1.00 0.58 H new ATOM 0 HB2 HIS A 80 -10.696 -5.124 -8.691 1.00 0.71 H new ATOM 0 HB3 HIS A 80 -11.753 -6.476 -9.046 1.00 0.71 H new ATOM 0 HD2 HIS A 80 -12.435 -3.596 -6.504 1.00 0.92 H new ATOM 0 HE1 HIS A 80 -15.459 -3.385 -9.482 1.00 1.29 H new ATOM 0 HE2 HIS A 80 -14.637 -2.357 -7.281 1.00 1.01 H new