USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 593 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 HIS : no HD1:sc= -5.17! C(o=-5.2!,f=-6.7!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -0.0254 K(o=-5.2,f=-6.4) USER MOD Set 2.1: A 49 GLN : amide:sc= 0.418 K(o=0.98,f=-1.7!) USER MOD Set 2.2: A 57 ASN : amide:sc= 0.563 K(o=0.98,f=-1.7) USER MOD Set 3.1: A 21 THR OG1 : rot -0:sc= 0.486 USER MOD Set 3.2: A 33 THR OG1 : rot -120:sc= 0.64 USER MOD Set 4.1: A 16 ASN : amide:sc= 0.423 K(o=0.31,f=-0.62) USER MOD Set 4.2: A 17 HIS : no HD1:sc= -0.113 K(o=0.31,f=-0.62) 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= 0.0593 USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= 1.18 (180deg=1.08) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -1.21 K(o=-1.2,f=-2.6!) USER MOD Single : A 18 SER OG : rot 58:sc= 0.262 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot -63:sc= 0.545 USER MOD Single : A 26 HIS : no HD1:sc= 0.209 K(o=0.21,f=-1.9) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.006) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 170:sc= 0.0107 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.004 USER MOD Single : A 71 SER OG : rot 49:sc= -0.296 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -34:sc= 0.325 USER MOD Single : A 80 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -14.193 -2.389 0.580 1.00 1.06 N ATOM 66 CA LYS A 5 -13.995 -1.304 -0.370 1.00 0.69 C ATOM 67 C LYS A 5 -13.291 -1.945 -1.569 1.00 0.90 C ATOM 68 O LYS A 5 -12.071 -1.919 -1.653 1.00 2.42 O ATOM 69 CB LYS A 5 -13.192 -0.163 0.297 1.00 0.86 C ATOM 70 CG LYS A 5 -13.803 1.240 0.173 1.00 1.26 C ATOM 71 CD LYS A 5 -14.660 1.705 1.355 1.00 1.74 C ATOM 72 CE LYS A 5 -16.107 1.220 1.259 1.00 3.00 C ATOM 73 NZ LYS A 5 -17.002 2.021 2.120 1.00 3.73 N ATOM 0 HA LYS A 5 -14.922 -0.835 -0.701 1.00 0.69 H new ATOM 0 HB2 LYS A 5 -13.075 -0.396 1.355 1.00 0.86 H new ATOM 0 HB3 LYS A 5 -12.193 -0.144 -0.138 1.00 0.86 H new ATOM 0 HG2 LYS A 5 -12.994 1.956 0.032 1.00 1.26 H new ATOM 0 HG3 LYS A 5 -14.415 1.270 -0.728 1.00 1.26 H new ATOM 0 HD2 LYS A 5 -14.220 1.341 2.283 1.00 1.74 H new ATOM 0 HD3 LYS A 5 -14.648 2.794 1.402 1.00 1.74 H new ATOM 0 HE2 LYS A 5 -16.445 1.280 0.224 1.00 3.00 H new ATOM 0 HE3 LYS A 5 -16.161 0.171 1.551 1.00 3.00 H new ATOM 0 HZ1 LYS A 5 -17.976 1.667 2.033 1.00 3.73 H new ATOM 0 HZ2 LYS A 5 -16.693 1.943 3.110 1.00 3.73 H new ATOM 0 HZ3 LYS A 5 -16.968 3.017 1.824 1.00 3.73 H new ATOM 87 N TYR A 6 -14.054 -2.634 -2.419 1.00 0.98 N ATOM 88 CA TYR A 6 -13.567 -3.371 -3.574 1.00 0.77 C ATOM 89 C TYR A 6 -13.283 -2.368 -4.682 1.00 0.73 C ATOM 90 O TYR A 6 -14.172 -2.011 -5.448 1.00 0.91 O ATOM 91 CB TYR A 6 -14.617 -4.393 -4.037 1.00 0.88 C ATOM 92 CG TYR A 6 -14.904 -5.507 -3.049 1.00 0.90 C ATOM 93 CD1 TYR A 6 -14.062 -6.635 -2.998 1.00 1.85 C ATOM 94 CD2 TYR A 6 -16.036 -5.443 -2.213 1.00 2.17 C ATOM 95 CE1 TYR A 6 -14.356 -7.700 -2.127 1.00 1.95 C ATOM 96 CE2 TYR A 6 -16.335 -6.505 -1.344 1.00 2.45 C ATOM 97 CZ TYR A 6 -15.497 -7.642 -1.299 1.00 1.57 C ATOM 98 OH TYR A 6 -15.797 -8.684 -0.473 1.00 2.01 O ATOM 0 H TYR A 6 -15.067 -2.693 -2.313 1.00 0.98 H new ATOM 0 HA TYR A 6 -12.660 -3.918 -3.317 1.00 0.77 H new ATOM 0 HB2 TYR A 6 -15.547 -3.866 -4.248 1.00 0.88 H new ATOM 0 HB3 TYR A 6 -14.282 -4.836 -4.975 1.00 0.88 H new ATOM 0 HD1 TYR A 6 -13.187 -6.683 -3.630 1.00 1.85 H new ATOM 0 HD2 TYR A 6 -16.676 -4.574 -2.240 1.00 2.17 H new ATOM 0 HE1 TYR A 6 -13.708 -8.563 -2.092 1.00 1.95 H new ATOM 0 HE2 TYR A 6 -17.207 -6.453 -0.709 1.00 2.45 H new ATOM 0 HH TYR A 6 -16.614 -8.480 0.028 1.00 2.01 H new ATOM 108 N TYR A 7 -12.060 -1.863 -4.737 1.00 0.58 N ATOM 109 CA TYR A 7 -11.644 -0.891 -5.707 1.00 0.54 C ATOM 110 C TYR A 7 -11.134 -1.589 -6.958 1.00 0.62 C ATOM 111 O TYR A 7 -10.697 -2.738 -6.917 1.00 0.72 O ATOM 112 CB TYR A 7 -10.570 -0.040 -5.033 1.00 0.49 C ATOM 113 CG TYR A 7 -11.158 1.043 -4.153 1.00 0.52 C ATOM 114 CD1 TYR A 7 -12.052 1.978 -4.708 1.00 1.87 C ATOM 115 CD2 TYR A 7 -10.837 1.113 -2.787 1.00 1.60 C ATOM 116 CE1 TYR A 7 -12.610 2.996 -3.918 1.00 1.89 C ATOM 117 CE2 TYR A 7 -11.386 2.133 -1.991 1.00 1.68 C ATOM 118 CZ TYR A 7 -12.276 3.078 -2.549 1.00 0.75 C ATOM 119 OH TYR A 7 -12.790 4.067 -1.767 1.00 0.91 O ATOM 0 H TYR A 7 -11.320 -2.131 -4.088 1.00 0.58 H new ATOM 0 HA TYR A 7 -12.467 -0.254 -6.031 1.00 0.54 H new ATOM 0 HB2 TYR A 7 -9.926 -0.682 -4.432 1.00 0.49 H new ATOM 0 HB3 TYR A 7 -9.941 0.418 -5.797 1.00 0.49 H new ATOM 0 HD1 TYR A 7 -12.312 1.912 -5.754 1.00 1.87 H new ATOM 0 HD2 TYR A 7 -10.170 0.385 -2.350 1.00 1.60 H new ATOM 0 HE1 TYR A 7 -13.290 3.712 -4.355 1.00 1.89 H new ATOM 0 HE2 TYR A 7 -11.126 2.195 -0.945 1.00 1.68 H new ATOM 0 HH TYR A 7 -12.454 3.969 -0.852 1.00 0.91 H new ATOM 129 N THR A 8 -11.181 -0.892 -8.087 1.00 0.61 N ATOM 130 CA THR A 8 -10.688 -1.416 -9.343 1.00 0.66 C ATOM 131 C THR A 8 -9.227 -1.012 -9.499 1.00 0.61 C ATOM 132 O THR A 8 -8.761 -0.061 -8.870 1.00 0.54 O ATOM 133 CB THR A 8 -11.555 -0.854 -10.474 1.00 0.72 C ATOM 134 OG1 THR A 8 -11.723 0.536 -10.283 1.00 0.82 O ATOM 135 CG2 THR A 8 -12.926 -1.533 -10.470 1.00 0.79 C ATOM 0 H THR A 8 -11.563 0.052 -8.152 1.00 0.61 H new ATOM 0 HA THR A 8 -10.745 -2.504 -9.373 1.00 0.66 H new ATOM 0 HB THR A 8 -11.065 -1.043 -11.429 1.00 0.72 H new ATOM 0 HG1 THR A 8 -12.276 0.901 -11.005 1.00 0.82 H new ATOM 0 HG21 THR A 8 -13.535 -1.127 -11.277 1.00 0.79 H new ATOM 0 HG22 THR A 8 -12.801 -2.606 -10.614 1.00 0.79 H new ATOM 0 HG23 THR A 8 -13.420 -1.350 -9.516 1.00 0.79 H new ATOM 143 N LEU A 9 -8.495 -1.712 -10.367 1.00 0.72 N ATOM 144 CA LEU A 9 -7.085 -1.438 -10.574 1.00 0.69 C ATOM 145 C LEU A 9 -6.885 -0.009 -11.049 1.00 0.63 C ATOM 146 O LEU A 9 -5.967 0.668 -10.597 1.00 0.58 O ATOM 147 CB LEU A 9 -6.466 -2.437 -11.557 1.00 0.78 C ATOM 148 CG LEU A 9 -6.644 -3.914 -11.165 1.00 0.92 C ATOM 149 CD1 LEU A 9 -6.442 -4.150 -9.667 1.00 1.02 C ATOM 150 CD2 LEU A 9 -8.015 -4.484 -11.536 1.00 1.21 C ATOM 0 H LEU A 9 -8.863 -2.474 -10.936 1.00 0.72 H new ATOM 0 HA LEU A 9 -6.572 -1.555 -9.619 1.00 0.69 H new ATOM 0 HB2 LEU A 9 -6.908 -2.280 -12.541 1.00 0.78 H new ATOM 0 HB3 LEU A 9 -5.401 -2.225 -11.648 1.00 0.78 H new ATOM 0 HG LEU A 9 -5.873 -4.429 -11.738 1.00 0.92 H new ATOM 0 HD11 LEU A 9 -6.579 -5.208 -9.444 1.00 1.02 H new ATOM 0 HD12 LEU A 9 -5.434 -3.847 -9.384 1.00 1.02 H new ATOM 0 HD13 LEU A 9 -7.169 -3.564 -9.105 1.00 1.02 H new ATOM 0 HD21 LEU A 9 -8.070 -5.529 -11.230 1.00 1.21 H new ATOM 0 HD22 LEU A 9 -8.795 -3.916 -11.028 1.00 1.21 H new ATOM 0 HD23 LEU A 9 -8.159 -4.414 -12.614 1.00 1.21 H new ATOM 162 N GLU A 10 -7.757 0.459 -11.942 1.00 0.68 N ATOM 163 CA GLU A 10 -7.658 1.808 -12.471 1.00 0.66 C ATOM 164 C GLU A 10 -7.789 2.835 -11.350 1.00 0.60 C ATOM 165 O GLU A 10 -7.043 3.812 -11.317 1.00 0.63 O ATOM 166 CB GLU A 10 -8.719 2.011 -13.564 1.00 0.79 C ATOM 167 CG GLU A 10 -8.223 2.959 -14.663 1.00 1.66 C ATOM 168 CD GLU A 10 -7.213 2.266 -15.585 1.00 2.40 C ATOM 169 OE1 GLU A 10 -6.105 1.937 -15.099 1.00 3.89 O ATOM 170 OE2 GLU A 10 -7.560 2.032 -16.762 1.00 2.87 O ATOM 0 H GLU A 10 -8.539 -0.082 -12.311 1.00 0.68 H new ATOM 0 HA GLU A 10 -6.676 1.952 -12.922 1.00 0.66 H new ATOM 0 HB2 GLU A 10 -8.979 1.048 -14.003 1.00 0.79 H new ATOM 0 HB3 GLU A 10 -9.629 2.414 -13.119 1.00 0.79 H new ATOM 0 HG2 GLU A 10 -9.070 3.313 -15.250 1.00 1.66 H new ATOM 0 HG3 GLU A 10 -7.761 3.836 -14.209 1.00 1.66 H new ATOM 177 N GLU A 11 -8.693 2.594 -10.397 1.00 0.60 N ATOM 178 CA GLU A 11 -8.880 3.504 -9.280 1.00 0.60 C ATOM 179 C GLU A 11 -7.616 3.505 -8.420 1.00 0.53 C ATOM 180 O GLU A 11 -7.114 4.560 -8.059 1.00 0.53 O ATOM 181 CB GLU A 11 -10.146 3.097 -8.507 1.00 0.74 C ATOM 182 CG GLU A 11 -10.541 4.037 -7.358 1.00 1.10 C ATOM 183 CD GLU A 11 -10.984 5.448 -7.797 1.00 1.20 C ATOM 184 OE1 GLU A 11 -10.764 5.817 -8.974 1.00 1.53 O ATOM 185 OE2 GLU A 11 -11.583 6.161 -6.960 1.00 2.47 O ATOM 0 H GLU A 11 -9.303 1.776 -10.382 1.00 0.60 H new ATOM 0 HA GLU A 11 -9.032 4.528 -9.621 1.00 0.60 H new ATOM 0 HB2 GLU A 11 -10.978 3.038 -9.209 1.00 0.74 H new ATOM 0 HB3 GLU A 11 -9.999 2.096 -8.102 1.00 0.74 H new ATOM 0 HG2 GLU A 11 -11.352 3.577 -6.794 1.00 1.10 H new ATOM 0 HG3 GLU A 11 -9.694 4.133 -6.679 1.00 1.10 H new ATOM 192 N ILE A 12 -7.001 2.348 -8.172 1.00 0.52 N ATOM 193 CA ILE A 12 -5.761 2.307 -7.402 1.00 0.48 C ATOM 194 C ILE A 12 -4.678 3.137 -8.089 1.00 0.51 C ATOM 195 O ILE A 12 -3.974 3.905 -7.436 1.00 0.59 O ATOM 196 CB ILE A 12 -5.324 0.850 -7.205 1.00 0.56 C ATOM 197 CG1 ILE A 12 -6.310 0.193 -6.249 1.00 0.48 C ATOM 198 CG2 ILE A 12 -3.925 0.722 -6.611 1.00 0.67 C ATOM 199 CD1 ILE A 12 -6.481 -1.299 -6.506 1.00 0.70 C ATOM 0 H ILE A 12 -7.337 1.439 -8.489 1.00 0.52 H new ATOM 0 HA ILE A 12 -5.929 2.746 -6.418 1.00 0.48 H new ATOM 0 HB ILE A 12 -5.307 0.371 -8.184 1.00 0.56 H new ATOM 0 HG12 ILE A 12 -5.970 0.343 -5.224 1.00 0.48 H new ATOM 0 HG13 ILE A 12 -7.278 0.685 -6.339 1.00 0.48 H new ATOM 0 HG21 ILE A 12 -3.674 -0.332 -6.496 1.00 0.67 H new ATOM 0 HG22 ILE A 12 -3.203 1.197 -7.275 1.00 0.67 H new ATOM 0 HG23 ILE A 12 -3.897 1.210 -5.637 1.00 0.67 H new ATOM 0 HD11 ILE A 12 -7.196 -1.711 -5.794 1.00 0.70 H new ATOM 0 HD12 ILE A 12 -6.849 -1.454 -7.520 1.00 0.70 H new ATOM 0 HD13 ILE A 12 -5.521 -1.801 -6.388 1.00 0.70 H new ATOM 211 N LYS A 13 -4.546 3.034 -9.413 1.00 0.49 N ATOM 212 CA LYS A 13 -3.551 3.835 -10.117 1.00 0.59 C ATOM 213 C LYS A 13 -3.967 5.304 -10.139 1.00 0.73 C ATOM 214 O LYS A 13 -3.109 6.172 -10.285 1.00 1.30 O ATOM 215 CB LYS A 13 -3.316 3.294 -11.532 1.00 0.81 C ATOM 216 CG LYS A 13 -2.777 1.851 -11.482 1.00 0.89 C ATOM 217 CD LYS A 13 -3.542 0.906 -12.414 1.00 1.13 C ATOM 218 CE LYS A 13 -2.958 0.878 -13.824 1.00 1.74 C ATOM 219 NZ LYS A 13 -3.883 0.203 -14.759 1.00 2.67 N ATOM 0 H LYS A 13 -5.103 2.418 -10.005 1.00 0.49 H new ATOM 0 HA LYS A 13 -2.605 3.764 -9.580 1.00 0.59 H new ATOM 0 HB2 LYS A 13 -4.248 3.320 -12.096 1.00 0.81 H new ATOM 0 HB3 LYS A 13 -2.608 3.934 -12.058 1.00 0.81 H new ATOM 0 HG2 LYS A 13 -1.722 1.851 -11.756 1.00 0.89 H new ATOM 0 HG3 LYS A 13 -2.841 1.478 -10.460 1.00 0.89 H new ATOM 0 HD2 LYS A 13 -3.527 -0.101 -11.998 1.00 1.13 H new ATOM 0 HD3 LYS A 13 -4.586 1.215 -12.463 1.00 1.13 H new ATOM 0 HE2 LYS A 13 -2.767 1.896 -14.164 1.00 1.74 H new ATOM 0 HE3 LYS A 13 -1.999 0.360 -13.816 1.00 1.74 H new ATOM 0 HZ1 LYS A 13 -3.403 0.043 -15.667 1.00 2.67 H new ATOM 0 HZ2 LYS A 13 -4.178 -0.710 -14.357 1.00 2.67 H new ATOM 0 HZ3 LYS A 13 -4.720 0.801 -14.911 1.00 2.67 H new ATOM 233 N LYS A 14 -5.247 5.621 -9.923 1.00 0.65 N ATOM 234 CA LYS A 14 -5.702 7.001 -9.799 1.00 0.72 C ATOM 235 C LYS A 14 -5.148 7.658 -8.534 1.00 0.62 C ATOM 236 O LYS A 14 -5.233 8.878 -8.399 1.00 0.85 O ATOM 237 CB LYS A 14 -7.236 7.023 -9.793 1.00 0.86 C ATOM 238 CG LYS A 14 -7.818 8.379 -10.185 1.00 1.66 C ATOM 239 CD LYS A 14 -9.335 8.285 -10.042 1.00 2.46 C ATOM 240 CE LYS A 14 -9.977 9.633 -10.344 1.00 3.63 C ATOM 241 NZ LYS A 14 -11.450 9.521 -10.298 1.00 4.42 N ATOM 0 H LYS A 14 -5.991 4.929 -9.830 1.00 0.65 H new ATOM 0 HA LYS A 14 -5.331 7.573 -10.649 1.00 0.72 H new ATOM 0 HB2 LYS A 14 -7.607 6.263 -10.481 1.00 0.86 H new ATOM 0 HB3 LYS A 14 -7.593 6.755 -8.799 1.00 0.86 H new ATOM 0 HG2 LYS A 14 -7.420 9.167 -9.545 1.00 1.66 H new ATOM 0 HG3 LYS A 14 -7.544 8.632 -11.209 1.00 1.66 H new ATOM 0 HD2 LYS A 14 -9.725 7.528 -10.722 1.00 2.46 H new ATOM 0 HD3 LYS A 14 -9.593 7.969 -9.031 1.00 2.46 H new ATOM 0 HE2 LYS A 14 -9.639 10.375 -9.620 1.00 3.63 H new ATOM 0 HE3 LYS A 14 -9.662 9.981 -11.328 1.00 3.63 H new ATOM 0 HZ1 LYS A 14 -11.875 10.447 -10.506 1.00 4.42 H new ATOM 0 HZ2 LYS A 14 -11.768 8.828 -11.005 1.00 4.42 H new ATOM 0 HZ3 LYS A 14 -11.745 9.209 -9.351 1.00 4.42 H new ATOM 255 N HIS A 15 -4.567 6.894 -7.603 1.00 0.55 N ATOM 256 CA HIS A 15 -3.969 7.469 -6.413 1.00 0.59 C ATOM 257 C HIS A 15 -2.645 6.777 -6.085 1.00 1.22 C ATOM 258 O HIS A 15 -2.575 5.755 -5.407 1.00 2.86 O ATOM 259 CB HIS A 15 -4.939 7.485 -5.232 1.00 1.17 C ATOM 260 CG HIS A 15 -6.380 7.161 -5.537 1.00 1.04 C ATOM 261 ND1 HIS A 15 -7.365 8.058 -5.895 1.00 1.74 N ATOM 262 CD2 HIS A 15 -6.947 5.919 -5.491 1.00 0.76 C ATOM 263 CE1 HIS A 15 -8.515 7.368 -6.009 1.00 1.72 C ATOM 264 NE2 HIS A 15 -8.307 6.071 -5.759 1.00 1.03 N ATOM 0 H HIS A 15 -4.503 5.878 -7.659 1.00 0.55 H new ATOM 0 HA HIS A 15 -3.743 8.515 -6.621 1.00 0.59 H new ATOM 0 HB2 HIS A 15 -4.580 6.775 -4.487 1.00 1.17 H new ATOM 0 HB3 HIS A 15 -4.902 8.473 -4.774 1.00 1.17 H new ATOM 0 HD1 HIS A 15 -7.244 9.060 -6.046 1.00 1.74 H new ATOM 0 HD2 HIS A 15 -6.436 4.990 -5.285 1.00 0.76 H new ATOM 0 HE1 HIS A 15 -9.471 7.801 -6.266 1.00 1.72 H new ATOM 272 N ASN A 16 -1.571 7.384 -6.579 1.00 0.69 N ATOM 273 CA ASN A 16 -0.198 6.933 -6.383 1.00 1.02 C ATOM 274 C ASN A 16 0.697 8.094 -5.938 1.00 1.47 C ATOM 275 O ASN A 16 1.916 7.960 -5.905 1.00 2.43 O ATOM 276 CB ASN A 16 0.337 6.291 -7.674 1.00 0.91 C ATOM 277 CG ASN A 16 0.437 7.305 -8.804 1.00 1.20 C ATOM 278 OD1 ASN A 16 1.442 7.987 -8.962 1.00 2.34 O ATOM 279 ND2 ASN A 16 -0.624 7.459 -9.580 1.00 1.74 N ATOM 0 H ASN A 16 -1.634 8.230 -7.145 1.00 0.69 H new ATOM 0 HA ASN A 16 -0.187 6.182 -5.593 1.00 1.02 H new ATOM 0 HB2 ASN A 16 1.319 5.857 -7.485 1.00 0.91 H new ATOM 0 HB3 ASN A 16 -0.320 5.474 -7.974 1.00 0.91 H new ATOM 0 HD21 ASN A 16 -0.614 8.155 -10.325 1.00 1.74 H new ATOM 0 HD22 ASN A 16 -1.452 6.881 -9.433 1.00 1.74 H new ATOM 286 N HIS A 17 0.111 9.249 -5.610 1.00 1.03 N ATOM 287 CA HIS A 17 0.856 10.488 -5.441 1.00 1.45 C ATOM 288 C HIS A 17 0.755 10.948 -3.989 1.00 1.47 C ATOM 289 O HIS A 17 0.020 10.356 -3.195 1.00 2.52 O ATOM 290 CB HIS A 17 0.314 11.562 -6.395 1.00 1.62 C ATOM 291 CG HIS A 17 0.061 11.094 -7.808 1.00 2.33 C ATOM 292 ND1 HIS A 17 0.975 11.085 -8.838 1.00 3.81 N ATOM 293 CD2 HIS A 17 -1.134 10.643 -8.306 1.00 2.10 C ATOM 294 CE1 HIS A 17 0.337 10.651 -9.938 1.00 4.49 C ATOM 295 NE2 HIS A 17 -0.950 10.374 -9.665 1.00 3.48 N ATOM 0 H HIS A 17 -0.893 9.346 -5.455 1.00 1.03 H new ATOM 0 HA HIS A 17 1.906 10.319 -5.682 1.00 1.45 H new ATOM 0 HB2 HIS A 17 -0.618 11.953 -5.986 1.00 1.62 H new ATOM 0 HB3 HIS A 17 1.022 12.391 -6.424 1.00 1.62 H new ATOM 0 HD2 HIS A 17 -2.051 10.518 -7.749 1.00 2.10 H new ATOM 0 HE1 HIS A 17 0.796 10.540 -10.909 1.00 4.49 H new ATOM 0 HE2 HIS A 17 -1.654 10.034 -10.321 1.00 3.48 H new ATOM 303 N SER A 18 1.456 12.031 -3.643 1.00 1.30 N ATOM 304 CA SER A 18 1.423 12.659 -2.331 1.00 1.20 C ATOM 305 C SER A 18 0.064 13.324 -2.088 1.00 0.96 C ATOM 306 O SER A 18 -0.051 14.544 -2.180 1.00 2.12 O ATOM 307 CB SER A 18 2.561 13.681 -2.278 1.00 1.65 C ATOM 308 OG SER A 18 2.486 14.512 -3.419 1.00 1.94 O ATOM 0 H SER A 18 2.081 12.506 -4.294 1.00 1.30 H new ATOM 0 HA SER A 18 1.557 11.916 -1.545 1.00 1.20 H new ATOM 0 HB2 SER A 18 2.487 14.280 -1.370 1.00 1.65 H new ATOM 0 HB3 SER A 18 3.524 13.171 -2.246 1.00 1.65 H new ATOM 0 HG SER A 18 1.608 14.947 -3.450 1.00 1.94 H new ATOM 314 N LYS A 19 -0.962 12.513 -1.822 1.00 0.93 N ATOM 315 CA LYS A 19 -2.342 12.912 -1.547 1.00 0.99 C ATOM 316 C LYS A 19 -3.135 11.670 -1.152 1.00 0.94 C ATOM 317 O LYS A 19 -3.927 11.712 -0.220 1.00 1.44 O ATOM 318 CB LYS A 19 -2.980 13.571 -2.785 1.00 1.71 C ATOM 319 CG LYS A 19 -4.377 14.137 -2.478 1.00 2.65 C ATOM 320 CD LYS A 19 -5.548 13.208 -2.822 1.00 4.43 C ATOM 321 CE LYS A 19 -5.682 13.049 -4.340 1.00 5.95 C ATOM 322 NZ LYS A 19 -6.989 12.460 -4.707 1.00 7.72 N ATOM 0 H LYS A 19 -0.844 11.500 -1.791 1.00 0.93 H new ATOM 0 HA LYS A 19 -2.353 13.641 -0.737 1.00 0.99 H new ATOM 0 HB2 LYS A 19 -2.334 14.373 -3.143 1.00 1.71 H new ATOM 0 HB3 LYS A 19 -3.054 12.838 -3.589 1.00 1.71 H new ATOM 0 HG2 LYS A 19 -4.427 14.381 -1.417 1.00 2.65 H new ATOM 0 HG3 LYS A 19 -4.502 15.071 -3.026 1.00 2.65 H new ATOM 0 HD2 LYS A 19 -5.393 12.233 -2.361 1.00 4.43 H new ATOM 0 HD3 LYS A 19 -6.473 13.612 -2.410 1.00 4.43 H new ATOM 0 HE2 LYS A 19 -5.571 14.021 -4.821 1.00 5.95 H new ATOM 0 HE3 LYS A 19 -4.878 12.415 -4.714 1.00 5.95 H new ATOM 0 HZ1 LYS A 19 -7.049 12.365 -5.741 1.00 7.72 H new ATOM 0 HZ2 LYS A 19 -7.083 11.522 -4.267 1.00 7.72 H new ATOM 0 HZ3 LYS A 19 -7.755 13.078 -4.371 1.00 7.72 H new ATOM 336 N SER A 20 -2.910 10.583 -1.887 1.00 0.76 N ATOM 337 CA SER A 20 -3.364 9.240 -1.590 1.00 0.71 C ATOM 338 C SER A 20 -2.326 8.349 -2.238 1.00 0.69 C ATOM 339 O SER A 20 -2.408 8.014 -3.416 1.00 1.29 O ATOM 340 CB SER A 20 -4.761 8.984 -2.152 1.00 1.09 C ATOM 341 OG SER A 20 -5.740 9.236 -1.165 1.00 1.97 O ATOM 0 H SER A 20 -2.375 10.626 -2.754 1.00 0.76 H new ATOM 0 HA SER A 20 -3.454 9.057 -0.519 1.00 0.71 H new ATOM 0 HB2 SER A 20 -4.935 9.623 -3.018 1.00 1.09 H new ATOM 0 HB3 SER A 20 -4.839 7.953 -2.496 1.00 1.09 H new ATOM 0 HG SER A 20 -5.623 8.609 -0.421 1.00 1.97 H new ATOM 347 N THR A 21 -1.288 8.054 -1.473 1.00 0.38 N ATOM 348 CA THR A 21 -0.303 7.055 -1.798 1.00 0.32 C ATOM 349 C THR A 21 -0.939 5.725 -1.440 1.00 0.30 C ATOM 350 O THR A 21 -0.684 5.178 -0.370 1.00 0.35 O ATOM 351 CB THR A 21 0.943 7.358 -0.967 1.00 0.35 C ATOM 352 OG1 THR A 21 1.440 8.616 -1.373 1.00 0.56 O ATOM 353 CG2 THR A 21 2.054 6.327 -1.123 1.00 0.32 C ATOM 0 H THR A 21 -1.109 8.521 -0.584 1.00 0.38 H new ATOM 0 HA THR A 21 -0.003 7.039 -2.846 1.00 0.32 H new ATOM 0 HB THR A 21 0.645 7.340 0.081 1.00 0.35 H new ATOM 0 HG1 THR A 21 0.871 8.978 -2.084 1.00 0.56 H new ATOM 0 HG21 THR A 21 2.904 6.611 -0.503 1.00 0.32 H new ATOM 0 HG22 THR A 21 1.689 5.348 -0.812 1.00 0.32 H new ATOM 0 HG23 THR A 21 2.365 6.283 -2.167 1.00 0.32 H new ATOM 361 N TRP A 22 -1.820 5.215 -2.299 1.00 0.47 N ATOM 362 CA TRP A 22 -2.280 3.862 -2.086 1.00 0.47 C ATOM 363 C TRP A 22 -1.179 2.916 -2.506 1.00 0.47 C ATOM 364 O TRP A 22 -0.190 3.338 -3.101 1.00 0.47 O ATOM 365 CB TRP A 22 -3.559 3.576 -2.871 1.00 0.46 C ATOM 366 CG TRP A 22 -4.787 4.245 -2.353 1.00 0.47 C ATOM 367 CD1 TRP A 22 -4.820 5.187 -1.393 1.00 0.55 C ATOM 368 CD2 TRP A 22 -6.175 4.017 -2.720 1.00 0.47 C ATOM 369 NE1 TRP A 22 -6.115 5.597 -1.171 1.00 0.61 N ATOM 370 CE2 TRP A 22 -6.995 4.933 -1.998 1.00 0.57 C ATOM 371 CE3 TRP A 22 -6.817 3.135 -3.611 1.00 0.49 C ATOM 372 CZ2 TRP A 22 -8.379 5.016 -2.200 1.00 0.65 C ATOM 373 CZ3 TRP A 22 -8.200 3.218 -3.837 1.00 0.54 C ATOM 374 CH2 TRP A 22 -8.975 4.169 -3.149 1.00 0.62 C ATOM 0 H TRP A 22 -2.209 5.697 -3.109 1.00 0.47 H new ATOM 0 HA TRP A 22 -2.516 3.724 -1.031 1.00 0.47 H new ATOM 0 HB2 TRP A 22 -3.407 3.883 -3.906 1.00 0.46 H new ATOM 0 HB3 TRP A 22 -3.728 2.499 -2.879 1.00 0.46 H new ATOM 0 HD1 TRP A 22 -3.954 5.567 -0.871 1.00 0.55 H new ATOM 0 HE1 TRP A 22 -6.388 6.300 -0.484 1.00 0.61 H new ATOM 0 HE3 TRP A 22 -6.237 2.384 -4.128 1.00 0.49 H new ATOM 0 HZ2 TRP A 22 -8.976 5.718 -1.637 1.00 0.65 H new ATOM 0 HZ3 TRP A 22 -8.671 2.549 -4.542 1.00 0.54 H new ATOM 0 HH2 TRP A 22 -10.033 4.248 -3.351 1.00 0.62 H new ATOM 385 N LEU A 23 -1.371 1.632 -2.236 1.00 0.52 N ATOM 386 CA LEU A 23 -0.565 0.558 -2.783 1.00 0.53 C ATOM 387 C LEU A 23 -1.234 -0.762 -2.448 1.00 0.60 C ATOM 388 O LEU A 23 -2.146 -0.810 -1.619 1.00 0.68 O ATOM 389 CB LEU A 23 0.883 0.642 -2.283 1.00 0.44 C ATOM 390 CG LEU A 23 1.058 0.854 -0.770 1.00 0.39 C ATOM 391 CD1 LEU A 23 1.136 -0.470 -0.020 1.00 0.51 C ATOM 392 CD2 LEU A 23 2.396 1.575 -0.579 1.00 0.48 C ATOM 0 H LEU A 23 -2.111 1.304 -1.615 1.00 0.52 H new ATOM 0 HA LEU A 23 -0.503 0.645 -3.868 1.00 0.53 H new ATOM 0 HB2 LEU A 23 1.398 -0.277 -2.564 1.00 0.44 H new ATOM 0 HB3 LEU A 23 1.381 1.459 -2.805 1.00 0.44 H new ATOM 0 HG LEU A 23 0.207 1.416 -0.385 1.00 0.39 H new ATOM 0 HD11 LEU A 23 1.260 -0.278 1.046 1.00 0.51 H new ATOM 0 HD12 LEU A 23 0.218 -1.035 -0.183 1.00 0.51 H new ATOM 0 HD13 LEU A 23 1.986 -1.046 -0.386 1.00 0.51 H new ATOM 0 HD21 LEU A 23 2.567 1.749 0.483 1.00 0.48 H new ATOM 0 HD22 LEU A 23 3.201 0.960 -0.980 1.00 0.48 H new ATOM 0 HD23 LEU A 23 2.373 2.530 -1.104 1.00 0.48 H new ATOM 404 N ILE A 24 -0.790 -1.829 -3.101 1.00 0.60 N ATOM 405 CA ILE A 24 -1.375 -3.143 -2.947 1.00 0.66 C ATOM 406 C ILE A 24 -0.360 -3.962 -2.171 1.00 0.68 C ATOM 407 O ILE A 24 0.784 -4.092 -2.604 1.00 0.74 O ATOM 408 CB ILE A 24 -1.655 -3.765 -4.328 1.00 0.73 C ATOM 409 CG1 ILE A 24 -2.656 -2.909 -5.114 1.00 0.79 C ATOM 410 CG2 ILE A 24 -2.169 -5.210 -4.210 1.00 0.80 C ATOM 411 CD1 ILE A 24 -2.558 -3.164 -6.623 1.00 1.56 C ATOM 0 H ILE A 24 -0.008 -1.800 -3.755 1.00 0.60 H new ATOM 0 HA ILE A 24 -2.329 -3.105 -2.421 1.00 0.66 H new ATOM 0 HB ILE A 24 -0.709 -3.791 -4.869 1.00 0.73 H new ATOM 0 HG12 ILE A 24 -3.668 -3.127 -4.773 1.00 0.79 H new ATOM 0 HG13 ILE A 24 -2.472 -1.854 -4.910 1.00 0.79 H new ATOM 0 HG21 ILE A 24 -2.354 -5.613 -5.206 1.00 0.80 H new ATOM 0 HG22 ILE A 24 -1.422 -5.822 -3.705 1.00 0.80 H new ATOM 0 HG23 ILE A 24 -3.096 -5.221 -3.636 1.00 0.80 H new ATOM 0 HD11 ILE A 24 -3.283 -2.539 -7.145 1.00 1.56 H new ATOM 0 HD12 ILE A 24 -1.553 -2.921 -6.969 1.00 1.56 H new ATOM 0 HD13 ILE A 24 -2.768 -4.213 -6.829 1.00 1.56 H new ATOM 423 N LEU A 25 -0.768 -4.507 -1.026 1.00 0.81 N ATOM 424 CA LEU A 25 0.012 -5.489 -0.306 1.00 0.88 C ATOM 425 C LEU A 25 -0.874 -6.697 -0.080 1.00 1.02 C ATOM 426 O LEU A 25 -1.948 -6.572 0.501 1.00 1.58 O ATOM 427 CB LEU A 25 0.509 -4.896 1.011 1.00 0.89 C ATOM 428 CG LEU A 25 1.587 -3.844 0.762 1.00 0.84 C ATOM 429 CD1 LEU A 25 1.858 -3.099 2.051 1.00 0.96 C ATOM 430 CD2 LEU A 25 2.866 -4.511 0.299 1.00 0.80 C ATOM 0 H LEU A 25 -1.654 -4.273 -0.577 1.00 0.81 H new ATOM 0 HA LEU A 25 0.894 -5.787 -0.873 1.00 0.88 H new ATOM 0 HB2 LEU A 25 -0.325 -4.447 1.550 1.00 0.89 H new ATOM 0 HB3 LEU A 25 0.908 -5.689 1.644 1.00 0.89 H new ATOM 0 HG LEU A 25 1.243 -3.153 -0.007 1.00 0.84 H new ATOM 0 HD11 LEU A 25 2.627 -2.346 1.881 1.00 0.96 H new ATOM 0 HD12 LEU A 25 0.943 -2.613 2.390 1.00 0.96 H new ATOM 0 HD13 LEU A 25 2.199 -3.801 2.812 1.00 0.96 H new ATOM 0 HD21 LEU A 25 3.629 -3.753 0.124 1.00 0.80 H new ATOM 0 HD22 LEU A 25 3.213 -5.204 1.065 1.00 0.80 H new ATOM 0 HD23 LEU A 25 2.678 -5.056 -0.626 1.00 0.80 H new ATOM 442 N HIS A 26 -0.429 -7.864 -0.540 1.00 0.83 N ATOM 443 CA HIS A 26 -1.110 -9.130 -0.315 1.00 0.90 C ATOM 444 C HIS A 26 -2.587 -9.051 -0.718 1.00 0.96 C ATOM 445 O HIS A 26 -3.479 -9.295 0.095 1.00 1.57 O ATOM 446 CB HIS A 26 -0.924 -9.579 1.146 1.00 0.91 C ATOM 447 CG HIS A 26 0.465 -9.370 1.702 1.00 1.11 C ATOM 448 ND1 HIS A 26 1.589 -10.121 1.433 1.00 1.70 N ATOM 449 CD2 HIS A 26 0.828 -8.380 2.576 1.00 1.48 C ATOM 450 CE1 HIS A 26 2.608 -9.584 2.132 1.00 2.25 C ATOM 451 NE2 HIS A 26 2.190 -8.524 2.842 1.00 2.04 N ATOM 0 H HIS A 26 0.427 -7.955 -1.087 1.00 0.83 H new ATOM 0 HA HIS A 26 -0.659 -9.889 -0.955 1.00 0.90 H new ATOM 0 HB2 HIS A 26 -1.635 -9.038 1.771 1.00 0.91 H new ATOM 0 HB3 HIS A 26 -1.174 -10.637 1.221 1.00 0.91 H new ATOM 0 HD2 HIS A 26 0.176 -7.623 2.986 1.00 1.48 H new ATOM 0 HE1 HIS A 26 3.622 -9.955 2.122 1.00 2.25 H new ATOM 0 HE2 HIS A 26 2.757 -7.939 3.456 1.00 2.04 H new ATOM 459 N HIS A 27 -2.841 -8.795 -2.005 1.00 0.66 N ATOM 460 CA HIS A 27 -4.152 -8.515 -2.589 1.00 0.67 C ATOM 461 C HIS A 27 -5.117 -7.740 -1.677 1.00 0.64 C ATOM 462 O HIS A 27 -6.313 -8.026 -1.645 1.00 0.71 O ATOM 463 CB HIS A 27 -4.803 -9.858 -2.965 1.00 0.80 C ATOM 464 CG HIS A 27 -3.883 -10.884 -3.579 1.00 1.75 C ATOM 465 ND1 HIS A 27 -3.787 -12.203 -3.186 1.00 2.34 N ATOM 466 CD2 HIS A 27 -3.016 -10.692 -4.621 1.00 3.44 C ATOM 467 CE1 HIS A 27 -2.881 -12.794 -3.985 1.00 3.50 C ATOM 468 NE2 HIS A 27 -2.384 -11.914 -4.865 1.00 4.28 N ATOM 0 H HIS A 27 -2.097 -8.777 -2.702 1.00 0.66 H new ATOM 0 HA HIS A 27 -3.975 -7.871 -3.450 1.00 0.67 H new ATOM 0 HB2 HIS A 27 -5.249 -10.288 -2.068 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -5.617 -9.663 -3.663 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -2.851 -9.768 -5.155 1.00 3.44 H new ATOM 0 HE1 HIS A 27 -2.594 -13.833 -3.926 1.00 3.50 H new ATOM 0 HE2 HIS A 27 -1.678 -12.101 -5.578 1.00 4.28 H new ATOM 476 N LYS A 28 -4.631 -6.707 -0.985 1.00 0.71 N ATOM 477 CA LYS A 28 -5.483 -5.707 -0.350 1.00 0.63 C ATOM 478 C LYS A 28 -5.014 -4.327 -0.771 1.00 0.54 C ATOM 479 O LYS A 28 -3.974 -4.208 -1.412 1.00 0.57 O ATOM 480 CB LYS A 28 -5.456 -5.840 1.175 1.00 0.91 C ATOM 481 CG LYS A 28 -6.538 -6.788 1.690 1.00 1.16 C ATOM 482 CD LYS A 28 -6.020 -8.208 1.866 1.00 1.21 C ATOM 483 CE LYS A 28 -7.139 -9.018 2.514 1.00 1.75 C ATOM 484 NZ LYS A 28 -6.698 -10.398 2.787 1.00 2.36 N ATOM 0 H LYS A 28 -3.633 -6.543 -0.851 1.00 0.71 H new ATOM 0 HA LYS A 28 -6.513 -5.862 -0.671 1.00 0.63 H new ATOM 0 HB2 LYS A 28 -4.477 -6.203 1.489 1.00 0.91 H new ATOM 0 HB3 LYS A 28 -5.591 -4.857 1.626 1.00 0.91 H new ATOM 0 HG2 LYS A 28 -6.917 -6.420 2.643 1.00 1.16 H new ATOM 0 HG3 LYS A 28 -7.377 -6.792 0.994 1.00 1.16 H new ATOM 0 HD2 LYS A 28 -5.741 -8.638 0.904 1.00 1.21 H new ATOM 0 HD3 LYS A 28 -5.127 -8.217 2.491 1.00 1.21 H new ATOM 0 HE2 LYS A 28 -7.448 -8.540 3.443 1.00 1.75 H new ATOM 0 HE3 LYS A 28 -8.010 -9.033 1.858 1.00 1.75 H new ATOM 0 HZ1 LYS A 28 -7.475 -10.930 3.228 1.00 2.36 H new ATOM 0 HZ2 LYS A 28 -6.425 -10.858 1.895 1.00 2.36 H new ATOM 0 HZ3 LYS A 28 -5.882 -10.381 3.431 1.00 2.36 H new ATOM 498 N VAL A 29 -5.764 -3.289 -0.402 1.00 0.51 N ATOM 499 CA VAL A 29 -5.536 -1.927 -0.816 1.00 0.50 C ATOM 500 C VAL A 29 -5.327 -1.120 0.454 1.00 0.56 C ATOM 501 O VAL A 29 -6.141 -1.176 1.378 1.00 0.55 O ATOM 502 CB VAL A 29 -6.746 -1.474 -1.646 1.00 0.42 C ATOM 503 CG1 VAL A 29 -6.976 0.022 -1.600 1.00 0.79 C ATOM 504 CG2 VAL A 29 -6.581 -1.892 -3.088 1.00 0.51 C ATOM 0 H VAL A 29 -6.571 -3.389 0.214 1.00 0.51 H new ATOM 0 HA VAL A 29 -4.658 -1.798 -1.449 1.00 0.50 H new ATOM 0 HB VAL A 29 -7.614 -1.959 -1.199 1.00 0.42 H new ATOM 0 HG11 VAL A 29 -7.845 0.275 -2.207 1.00 0.79 H new ATOM 0 HG12 VAL A 29 -7.150 0.332 -0.570 1.00 0.79 H new ATOM 0 HG13 VAL A 29 -6.098 0.537 -1.991 1.00 0.79 H new ATOM 0 HG21 VAL A 29 -7.447 -1.564 -3.663 1.00 0.51 H new ATOM 0 HG22 VAL A 29 -5.679 -1.437 -3.498 1.00 0.51 H new ATOM 0 HG23 VAL A 29 -6.498 -2.977 -3.145 1.00 0.51 H new ATOM 514 N TYR A 30 -4.216 -0.393 0.502 1.00 0.68 N ATOM 515 CA TYR A 30 -3.767 0.375 1.631 1.00 0.70 C ATOM 516 C TYR A 30 -3.679 1.839 1.216 1.00 0.76 C ATOM 517 O TYR A 30 -3.494 2.094 0.029 1.00 0.79 O ATOM 518 CB TYR A 30 -2.399 -0.185 2.001 1.00 0.73 C ATOM 519 CG TYR A 30 -2.450 -1.552 2.650 1.00 0.68 C ATOM 520 CD1 TYR A 30 -2.561 -2.712 1.862 1.00 1.72 C ATOM 521 CD2 TYR A 30 -2.406 -1.665 4.049 1.00 1.91 C ATOM 522 CE1 TYR A 30 -2.599 -3.978 2.473 1.00 1.77 C ATOM 523 CE2 TYR A 30 -2.429 -2.928 4.661 1.00 1.89 C ATOM 524 CZ TYR A 30 -2.493 -4.096 3.875 1.00 0.73 C ATOM 525 OH TYR A 30 -2.480 -5.321 4.473 1.00 0.81 O ATOM 0 H TYR A 30 -3.580 -0.328 -0.293 1.00 0.68 H new ATOM 0 HA TYR A 30 -4.441 0.313 2.485 1.00 0.70 H new ATOM 0 HB2 TYR A 30 -1.786 -0.243 1.102 1.00 0.73 H new ATOM 0 HB3 TYR A 30 -1.904 0.510 2.679 1.00 0.73 H new ATOM 0 HD1 TYR A 30 -2.617 -2.630 0.787 1.00 1.72 H new ATOM 0 HD2 TYR A 30 -2.354 -0.775 4.658 1.00 1.91 H new ATOM 0 HE1 TYR A 30 -2.710 -4.864 1.866 1.00 1.77 H new ATOM 0 HE2 TYR A 30 -2.398 -3.005 5.738 1.00 1.89 H new ATOM 0 HH TYR A 30 -2.400 -5.210 5.443 1.00 0.81 H new ATOM 535 N ASP A 31 -3.740 2.781 2.167 1.00 0.79 N ATOM 536 CA ASP A 31 -3.405 4.186 1.932 1.00 0.63 C ATOM 537 C ASP A 31 -2.376 4.580 2.979 1.00 0.59 C ATOM 538 O ASP A 31 -2.657 4.524 4.176 1.00 0.67 O ATOM 539 CB ASP A 31 -4.627 5.119 1.978 1.00 0.81 C ATOM 540 CG ASP A 31 -4.290 6.514 1.420 1.00 0.86 C ATOM 541 OD1 ASP A 31 -3.084 6.840 1.355 1.00 1.74 O ATOM 542 OD2 ASP A 31 -5.219 7.211 0.941 1.00 2.04 O ATOM 0 H ASP A 31 -4.025 2.585 3.126 1.00 0.79 H new ATOM 0 HA ASP A 31 -3.007 4.294 0.923 1.00 0.63 H new ATOM 0 HB2 ASP A 31 -5.442 4.682 1.401 1.00 0.81 H new ATOM 0 HB3 ASP A 31 -4.978 5.212 3.006 1.00 0.81 H new ATOM 547 N LEU A 32 -1.160 4.902 2.538 1.00 0.53 N ATOM 548 CA LEU A 32 -0.052 5.247 3.411 1.00 0.48 C ATOM 549 C LEU A 32 0.290 6.729 3.301 1.00 0.40 C ATOM 550 O LEU A 32 1.318 7.135 3.834 1.00 0.51 O ATOM 551 CB LEU A 32 1.203 4.420 3.107 1.00 0.61 C ATOM 552 CG LEU A 32 1.022 2.921 2.838 1.00 0.50 C ATOM 553 CD1 LEU A 32 2.409 2.288 2.914 1.00 0.53 C ATOM 554 CD2 LEU A 32 0.125 2.187 3.832 1.00 0.66 C ATOM 0 H LEU A 32 -0.919 4.929 1.547 1.00 0.53 H new ATOM 0 HA LEU A 32 -0.378 5.020 4.426 1.00 0.48 H new ATOM 0 HB2 LEU A 32 1.692 4.860 2.238 1.00 0.61 H new ATOM 0 HB3 LEU A 32 1.888 4.529 3.948 1.00 0.61 H new ATOM 0 HG LEU A 32 0.535 2.830 1.867 1.00 0.50 H new ATOM 0 HD11 LEU A 32 2.331 1.217 2.728 1.00 0.53 H new ATOM 0 HD12 LEU A 32 3.057 2.740 2.163 1.00 0.53 H new ATOM 0 HD13 LEU A 32 2.831 2.455 3.905 1.00 0.53 H new ATOM 0 HD21 LEU A 32 0.061 1.135 3.556 1.00 0.66 H new ATOM 0 HD22 LEU A 32 0.545 2.274 4.834 1.00 0.66 H new ATOM 0 HD23 LEU A 32 -0.872 2.628 3.817 1.00 0.66 H new ATOM 566 N THR A 33 -0.521 7.553 2.627 1.00 0.41 N ATOM 567 CA THR A 33 -0.228 8.980 2.472 1.00 0.42 C ATOM 568 C THR A 33 0.128 9.617 3.815 1.00 0.40 C ATOM 569 O THR A 33 1.097 10.365 3.900 1.00 0.47 O ATOM 570 CB THR A 33 -1.385 9.706 1.755 1.00 0.70 C ATOM 571 OG1 THR A 33 -0.928 10.125 0.482 1.00 1.28 O ATOM 572 CG2 THR A 33 -1.878 10.956 2.477 1.00 0.94 C ATOM 0 H THR A 33 -1.387 7.253 2.180 1.00 0.41 H new ATOM 0 HA THR A 33 0.650 9.086 1.835 1.00 0.42 H new ATOM 0 HB THR A 33 -2.211 8.996 1.712 1.00 0.70 H new ATOM 0 HG1 THR A 33 -0.998 11.100 0.414 1.00 1.28 H new ATOM 0 HG21 THR A 33 -2.691 11.407 1.909 1.00 0.94 H new ATOM 0 HG22 THR A 33 -2.236 10.685 3.470 1.00 0.94 H new ATOM 0 HG23 THR A 33 -1.059 11.670 2.569 1.00 0.94 H new ATOM 580 N LYS A 34 -0.634 9.332 4.874 1.00 0.43 N ATOM 581 CA LYS A 34 -0.421 10.011 6.149 1.00 0.47 C ATOM 582 C LYS A 34 0.747 9.400 6.932 1.00 0.47 C ATOM 583 O LYS A 34 1.211 10.010 7.889 1.00 0.64 O ATOM 584 CB LYS A 34 -1.741 10.003 6.940 1.00 0.55 C ATOM 585 CG LYS A 34 -1.969 11.296 7.735 1.00 1.25 C ATOM 586 CD LYS A 34 -1.706 11.122 9.234 1.00 1.22 C ATOM 587 CE LYS A 34 -1.946 12.449 9.963 1.00 2.13 C ATOM 588 NZ LYS A 34 -0.687 13.191 10.189 1.00 3.17 N ATOM 0 H LYS A 34 -1.390 8.648 4.873 1.00 0.43 H new ATOM 0 HA LYS A 34 -0.133 11.047 5.968 1.00 0.47 H new ATOM 0 HB2 LYS A 34 -2.571 9.856 6.250 1.00 0.55 H new ATOM 0 HB3 LYS A 34 -1.743 9.156 7.626 1.00 0.55 H new ATOM 0 HG2 LYS A 34 -1.318 12.078 7.344 1.00 1.25 H new ATOM 0 HG3 LYS A 34 -2.995 11.633 7.587 1.00 1.25 H new ATOM 0 HD2 LYS A 34 -2.360 10.351 9.640 1.00 1.22 H new ATOM 0 HD3 LYS A 34 -0.681 10.788 9.396 1.00 1.22 H new ATOM 0 HE2 LYS A 34 -2.630 13.065 9.379 1.00 2.13 H new ATOM 0 HE3 LYS A 34 -2.429 12.255 10.920 1.00 2.13 H new ATOM 0 HZ1 LYS A 34 -0.893 14.082 10.684 1.00 3.17 H new ATOM 0 HZ2 LYS A 34 -0.043 12.614 10.767 1.00 3.17 H new ATOM 0 HZ3 LYS A 34 -0.238 13.399 9.274 1.00 3.17 H new ATOM 602 N PHE A 35 1.227 8.233 6.495 1.00 0.37 N ATOM 603 CA PHE A 35 2.300 7.441 7.086 1.00 0.37 C ATOM 604 C PHE A 35 3.603 7.603 6.307 1.00 0.31 C ATOM 605 O PHE A 35 4.657 7.132 6.728 1.00 0.32 O ATOM 606 CB PHE A 35 1.864 5.975 7.065 1.00 0.44 C ATOM 607 CG PHE A 35 2.866 4.976 7.629 1.00 0.34 C ATOM 608 CD1 PHE A 35 3.279 5.050 8.972 1.00 1.47 C ATOM 609 CD2 PHE A 35 3.424 3.989 6.796 1.00 1.29 C ATOM 610 CE1 PHE A 35 4.313 4.224 9.448 1.00 1.42 C ATOM 611 CE2 PHE A 35 4.414 3.124 7.288 1.00 1.36 C ATOM 612 CZ PHE A 35 4.899 3.273 8.596 1.00 0.37 C ATOM 0 H PHE A 35 0.847 7.788 5.660 1.00 0.37 H new ATOM 0 HA PHE A 35 2.483 7.780 8.105 1.00 0.37 H new ATOM 0 HB2 PHE A 35 0.934 5.884 7.626 1.00 0.44 H new ATOM 0 HB3 PHE A 35 1.643 5.696 6.035 1.00 0.44 H new ATOM 0 HD1 PHE A 35 2.798 5.747 9.643 1.00 1.47 H new ATOM 0 HD2 PHE A 35 3.089 3.896 5.773 1.00 1.29 H new ATOM 0 HE1 PHE A 35 4.656 4.321 10.467 1.00 1.42 H new ATOM 0 HE2 PHE A 35 4.804 2.340 6.656 1.00 1.36 H new ATOM 0 HZ PHE A 35 5.717 2.661 8.946 1.00 0.37 H new ATOM 622 N LEU A 36 3.545 8.295 5.174 1.00 0.29 N ATOM 623 CA LEU A 36 4.711 8.621 4.364 1.00 0.32 C ATOM 624 C LEU A 36 5.817 9.228 5.225 1.00 0.40 C ATOM 625 O LEU A 36 6.972 8.827 5.126 1.00 0.56 O ATOM 626 CB LEU A 36 4.313 9.614 3.262 1.00 0.36 C ATOM 627 CG LEU A 36 3.774 8.981 1.975 1.00 0.44 C ATOM 628 CD1 LEU A 36 3.541 10.099 0.956 1.00 1.00 C ATOM 629 CD2 LEU A 36 4.749 7.959 1.396 1.00 0.62 C ATOM 0 H LEU A 36 2.671 8.651 4.787 1.00 0.29 H new ATOM 0 HA LEU A 36 5.087 7.702 3.913 1.00 0.32 H new ATOM 0 HB2 LEU A 36 3.556 10.289 3.660 1.00 0.36 H new ATOM 0 HB3 LEU A 36 5.182 10.222 3.012 1.00 0.36 H new ATOM 0 HG LEU A 36 2.846 8.456 2.202 1.00 0.44 H new ATOM 0 HD11 LEU A 36 3.157 9.673 0.030 1.00 1.00 H new ATOM 0 HD12 LEU A 36 2.818 10.810 1.355 1.00 1.00 H new ATOM 0 HD13 LEU A 36 4.482 10.611 0.756 1.00 1.00 H new ATOM 0 HD21 LEU A 36 4.330 7.533 0.484 1.00 0.62 H new ATOM 0 HD22 LEU A 36 5.695 8.449 1.166 1.00 0.62 H new ATOM 0 HD23 LEU A 36 4.918 7.165 2.123 1.00 0.62 H new ATOM 641 N GLU A 37 5.457 10.184 6.081 1.00 0.63 N ATOM 642 CA GLU A 37 6.407 10.909 6.918 1.00 0.69 C ATOM 643 C GLU A 37 6.582 10.238 8.290 1.00 0.78 C ATOM 644 O GLU A 37 7.228 10.790 9.175 1.00 1.08 O ATOM 645 CB GLU A 37 5.934 12.365 7.059 1.00 0.83 C ATOM 646 CG GLU A 37 6.042 13.112 5.722 1.00 1.14 C ATOM 647 CD GLU A 37 5.438 14.515 5.823 1.00 1.76 C ATOM 648 OE1 GLU A 37 6.137 15.411 6.346 1.00 2.45 O ATOM 649 OE2 GLU A 37 4.276 14.671 5.384 1.00 2.94 O ATOM 0 H GLU A 37 4.489 10.478 6.213 1.00 0.63 H new ATOM 0 HA GLU A 37 7.387 10.893 6.442 1.00 0.69 H new ATOM 0 HB2 GLU A 37 4.901 12.383 7.407 1.00 0.83 H new ATOM 0 HB3 GLU A 37 6.534 12.874 7.813 1.00 0.83 H new ATOM 0 HG2 GLU A 37 7.089 13.184 5.426 1.00 1.14 H new ATOM 0 HG3 GLU A 37 5.529 12.547 4.944 1.00 1.14 H new ATOM 656 N GLU A 38 6.012 9.046 8.484 1.00 0.70 N ATOM 657 CA GLU A 38 6.088 8.281 9.723 1.00 0.84 C ATOM 658 C GLU A 38 6.916 7.004 9.545 1.00 0.88 C ATOM 659 O GLU A 38 7.237 6.343 10.532 1.00 1.16 O ATOM 660 CB GLU A 38 4.674 7.880 10.152 1.00 1.09 C ATOM 661 CG GLU A 38 3.780 9.023 10.636 1.00 1.04 C ATOM 662 CD GLU A 38 2.444 8.481 11.163 1.00 1.32 C ATOM 663 OE1 GLU A 38 1.727 7.827 10.372 1.00 2.56 O ATOM 664 OE2 GLU A 38 2.155 8.718 12.356 1.00 1.94 O ATOM 0 H GLU A 38 5.470 8.576 7.759 1.00 0.70 H new ATOM 0 HA GLU A 38 6.566 8.908 10.476 1.00 0.84 H new ATOM 0 HB2 GLU A 38 4.184 7.391 9.310 1.00 1.09 H new ATOM 0 HB3 GLU A 38 4.752 7.141 10.949 1.00 1.09 H new ATOM 0 HG2 GLU A 38 4.288 9.580 11.423 1.00 1.04 H new ATOM 0 HG3 GLU A 38 3.598 9.720 9.818 1.00 1.04 H new ATOM 671 N HIS A 39 7.265 6.642 8.305 1.00 0.69 N ATOM 672 CA HIS A 39 8.091 5.474 8.027 1.00 0.85 C ATOM 673 C HIS A 39 9.477 5.714 8.629 1.00 0.84 C ATOM 674 O HIS A 39 10.033 6.793 8.432 1.00 0.99 O ATOM 675 CB HIS A 39 8.195 5.254 6.511 1.00 1.04 C ATOM 676 CG HIS A 39 7.920 3.847 6.028 1.00 0.40 C ATOM 677 ND1 HIS A 39 6.815 3.543 5.283 1.00 1.93 N ATOM 678 CD2 HIS A 39 8.652 2.690 6.195 1.00 1.21 C ATOM 679 CE1 HIS A 39 6.844 2.234 5.014 1.00 2.17 C ATOM 680 NE2 HIS A 39 7.926 1.664 5.562 1.00 0.58 N ATOM 0 H HIS A 39 6.980 7.154 7.470 1.00 0.69 H new ATOM 0 HA HIS A 39 7.646 4.582 8.468 1.00 0.85 H new ATOM 0 HB2 HIS A 39 7.498 5.930 6.016 1.00 1.04 H new ATOM 0 HB3 HIS A 39 9.197 5.539 6.190 1.00 1.04 H new ATOM 0 HD2 HIS A 39 9.596 2.591 6.710 1.00 1.21 H new ATOM 0 HE1 HIS A 39 6.099 1.709 4.435 1.00 2.17 H new ATOM 0 HE2 HIS A 39 8.176 0.676 5.527 1.00 0.58 H new ATOM 688 N PRO A 40 10.070 4.739 9.331 1.00 0.97 N ATOM 689 CA PRO A 40 11.349 4.935 10.003 1.00 0.98 C ATOM 690 C PRO A 40 12.535 5.062 9.041 1.00 1.56 C ATOM 691 O PRO A 40 13.645 5.346 9.481 1.00 3.14 O ATOM 692 CB PRO A 40 11.503 3.737 10.944 1.00 1.18 C ATOM 693 CG PRO A 40 10.638 2.663 10.295 1.00 1.70 C ATOM 694 CD PRO A 40 9.487 3.460 9.691 1.00 1.33 C ATOM 0 HA PRO A 40 11.352 5.883 10.542 1.00 0.98 H new ATOM 0 HB2 PRO A 40 12.543 3.421 11.024 1.00 1.18 H new ATOM 0 HB3 PRO A 40 11.162 3.972 11.952 1.00 1.18 H new ATOM 0 HG2 PRO A 40 11.187 2.109 9.534 1.00 1.70 H new ATOM 0 HG3 PRO A 40 10.284 1.935 11.025 1.00 1.70 H new ATOM 0 HD2 PRO A 40 9.071 2.955 8.819 1.00 1.33 H new ATOM 0 HD3 PRO A 40 8.673 3.583 10.406 1.00 1.33 H new ATOM 702 N GLY A 41 12.325 4.884 7.735 1.00 0.77 N ATOM 703 CA GLY A 41 13.392 5.123 6.773 1.00 1.18 C ATOM 704 C GLY A 41 12.979 5.023 5.308 1.00 0.91 C ATOM 705 O GLY A 41 13.850 5.051 4.445 1.00 1.66 O ATOM 0 H GLY A 41 11.440 4.580 7.328 1.00 0.77 H new ATOM 0 HA2 GLY A 41 13.804 6.116 6.951 1.00 1.18 H new ATOM 0 HA3 GLY A 41 14.193 4.408 6.958 1.00 1.18 H new ATOM 709 N GLY A 42 11.685 4.897 4.991 1.00 0.68 N ATOM 710 CA GLY A 42 11.259 4.792 3.607 1.00 1.48 C ATOM 711 C GLY A 42 10.013 5.588 3.337 1.00 1.06 C ATOM 712 O GLY A 42 8.906 5.116 3.555 1.00 1.39 O ATOM 0 H GLY A 42 10.927 4.866 5.673 1.00 0.68 H new ATOM 0 HA2 GLY A 42 12.060 5.140 2.954 1.00 1.48 H new ATOM 0 HA3 GLY A 42 11.080 3.745 3.362 1.00 1.48 H new ATOM 716 N GLU A 43 10.219 6.777 2.799 1.00 0.85 N ATOM 717 CA GLU A 43 9.165 7.509 2.129 1.00 0.75 C ATOM 718 C GLU A 43 9.296 7.317 0.618 1.00 0.88 C ATOM 719 O GLU A 43 8.299 7.150 -0.081 1.00 0.86 O ATOM 720 CB GLU A 43 9.209 8.982 2.532 1.00 0.96 C ATOM 721 CG GLU A 43 10.202 9.882 1.775 1.00 1.49 C ATOM 722 CD GLU A 43 9.802 11.350 1.884 1.00 1.77 C ATOM 723 OE1 GLU A 43 8.871 11.725 1.124 1.00 2.67 O ATOM 724 OE2 GLU A 43 10.448 12.074 2.667 1.00 2.72 O ATOM 0 H GLU A 43 11.118 7.258 2.815 1.00 0.85 H new ATOM 0 HA GLU A 43 8.191 7.124 2.432 1.00 0.75 H new ATOM 0 HB2 GLU A 43 8.210 9.398 2.405 1.00 0.96 H new ATOM 0 HB3 GLU A 43 9.445 9.036 3.595 1.00 0.96 H new ATOM 0 HG2 GLU A 43 11.205 9.744 2.179 1.00 1.49 H new ATOM 0 HG3 GLU A 43 10.238 9.588 0.726 1.00 1.49 H new ATOM 731 N GLU A 44 10.533 7.347 0.100 1.00 1.08 N ATOM 732 CA GLU A 44 10.723 7.397 -1.348 1.00 1.14 C ATOM 733 C GLU A 44 10.382 6.049 -1.942 1.00 0.96 C ATOM 734 O GLU A 44 9.643 5.968 -2.924 1.00 0.82 O ATOM 735 CB GLU A 44 12.133 7.857 -1.744 1.00 1.32 C ATOM 736 CG GLU A 44 13.180 6.737 -1.822 1.00 2.83 C ATOM 737 CD GLU A 44 14.545 7.296 -2.213 1.00 3.59 C ATOM 738 OE1 GLU A 44 14.664 7.752 -3.371 1.00 3.39 O ATOM 739 OE2 GLU A 44 15.443 7.270 -1.343 1.00 5.02 O ATOM 0 H GLU A 44 11.393 7.338 0.649 1.00 1.08 H new ATOM 0 HA GLU A 44 10.047 8.149 -1.756 1.00 1.14 H new ATOM 0 HB2 GLU A 44 12.079 8.352 -2.714 1.00 1.32 H new ATOM 0 HB3 GLU A 44 12.472 8.602 -1.024 1.00 1.32 H new ATOM 0 HG2 GLU A 44 13.251 6.232 -0.859 1.00 2.83 H new ATOM 0 HG3 GLU A 44 12.866 5.990 -2.551 1.00 2.83 H new ATOM 746 N VAL A 45 10.832 4.982 -1.270 1.00 0.97 N ATOM 747 CA VAL A 45 10.420 3.650 -1.676 1.00 0.85 C ATOM 748 C VAL A 45 8.904 3.523 -1.709 1.00 0.72 C ATOM 749 O VAL A 45 8.381 2.695 -2.453 1.00 0.68 O ATOM 750 CB VAL A 45 11.024 2.610 -0.725 1.00 0.94 C ATOM 751 CG1 VAL A 45 12.541 2.543 -0.901 1.00 1.29 C ATOM 752 CG2 VAL A 45 10.664 2.867 0.750 1.00 1.14 C ATOM 0 H VAL A 45 11.462 5.019 -0.468 1.00 0.97 H new ATOM 0 HA VAL A 45 10.787 3.471 -2.687 1.00 0.85 H new ATOM 0 HB VAL A 45 10.586 1.648 -0.992 1.00 0.94 H new ATOM 0 HG11 VAL A 45 12.954 1.800 -0.219 1.00 1.29 H new ATOM 0 HG12 VAL A 45 12.776 2.263 -1.928 1.00 1.29 H new ATOM 0 HG13 VAL A 45 12.976 3.518 -0.682 1.00 1.29 H new ATOM 0 HG21 VAL A 45 11.120 2.099 1.375 1.00 1.14 H new ATOM 0 HG22 VAL A 45 11.036 3.847 1.050 1.00 1.14 H new ATOM 0 HG23 VAL A 45 9.581 2.838 0.871 1.00 1.14 H new ATOM 762 N LEU A 46 8.170 4.360 -0.964 1.00 0.75 N ATOM 763 CA LEU A 46 6.715 4.113 -1.010 1.00 0.69 C ATOM 764 C LEU A 46 6.139 4.595 -2.330 1.00 0.73 C ATOM 765 O LEU A 46 5.209 3.995 -2.868 1.00 0.81 O ATOM 766 CB LEU A 46 5.940 4.737 0.149 1.00 0.70 C ATOM 767 CG LEU A 46 6.443 4.281 1.523 1.00 0.58 C ATOM 768 CD1 LEU A 46 5.349 4.475 2.584 1.00 0.71 C ATOM 769 CD2 LEU A 46 6.896 2.820 1.561 1.00 0.61 C ATOM 0 H LEU A 46 8.503 5.130 -0.384 1.00 0.75 H new ATOM 0 HA LEU A 46 6.596 3.034 -0.914 1.00 0.69 H new ATOM 0 HB2 LEU A 46 6.013 5.823 0.084 1.00 0.70 H new ATOM 0 HB3 LEU A 46 4.885 4.482 0.052 1.00 0.70 H new ATOM 0 HG LEU A 46 7.313 4.902 1.735 1.00 0.58 H new ATOM 0 HD11 LEU A 46 5.721 4.147 3.555 1.00 0.71 H new ATOM 0 HD12 LEU A 46 5.077 5.529 2.637 1.00 0.71 H new ATOM 0 HD13 LEU A 46 4.472 3.887 2.314 1.00 0.71 H new ATOM 0 HD21 LEU A 46 7.238 2.571 2.566 1.00 0.61 H new ATOM 0 HD22 LEU A 46 6.061 2.173 1.291 1.00 0.61 H new ATOM 0 HD23 LEU A 46 7.712 2.674 0.853 1.00 0.61 H new ATOM 781 N ARG A 47 6.705 5.665 -2.881 1.00 0.68 N ATOM 782 CA ARG A 47 6.217 6.196 -4.138 1.00 0.63 C ATOM 783 C ARG A 47 6.629 5.311 -5.305 1.00 0.56 C ATOM 784 O ARG A 47 5.949 5.324 -6.325 1.00 0.53 O ATOM 785 CB ARG A 47 6.677 7.647 -4.300 1.00 0.73 C ATOM 786 CG ARG A 47 5.747 8.552 -3.477 1.00 1.35 C ATOM 787 CD ARG A 47 5.997 10.034 -3.766 1.00 1.53 C ATOM 788 NE ARG A 47 7.292 10.498 -3.243 1.00 3.21 N ATOM 789 CZ ARG A 47 7.535 10.939 -1.999 1.00 4.88 C ATOM 790 NH1 ARG A 47 6.592 10.931 -1.060 1.00 5.65 N ATOM 791 NH2 ARG A 47 8.740 11.405 -1.685 1.00 6.43 N ATOM 0 H ARG A 47 7.493 6.173 -2.478 1.00 0.68 H new ATOM 0 HA ARG A 47 5.127 6.196 -4.131 1.00 0.63 H new ATOM 0 HB2 ARG A 47 7.708 7.757 -3.962 1.00 0.73 H new ATOM 0 HB3 ARG A 47 6.653 7.936 -5.351 1.00 0.73 H new ATOM 0 HG2 ARG A 47 4.709 8.308 -3.702 1.00 1.35 H new ATOM 0 HG3 ARG A 47 5.897 8.358 -2.415 1.00 1.35 H new ATOM 0 HD2 ARG A 47 5.962 10.202 -4.842 1.00 1.53 H new ATOM 0 HD3 ARG A 47 5.196 10.627 -3.324 1.00 1.53 H new ATOM 0 HE ARG A 47 8.081 10.483 -3.889 1.00 3.21 H new ATOM 0 HH11 ARG A 47 5.658 10.584 -1.278 1.00 5.65 H new ATOM 0 HH12 ARG A 47 6.803 11.272 -0.122 1.00 5.65 H new ATOM 0 HH21 ARG A 47 9.478 11.427 -2.389 1.00 6.43 H new ATOM 0 HH22 ARG A 47 8.927 11.741 -0.740 1.00 6.43 H new ATOM 805 N GLU A 48 7.672 4.490 -5.166 1.00 0.61 N ATOM 806 CA GLU A 48 8.061 3.586 -6.235 1.00 0.71 C ATOM 807 C GLU A 48 7.035 2.471 -6.441 1.00 0.63 C ATOM 808 O GLU A 48 6.987 1.885 -7.519 1.00 0.78 O ATOM 809 CB GLU A 48 9.443 2.995 -5.925 1.00 0.90 C ATOM 810 CG GLU A 48 10.560 3.892 -6.468 1.00 0.86 C ATOM 811 CD GLU A 48 11.837 3.088 -6.717 1.00 1.11 C ATOM 812 OE1 GLU A 48 12.355 2.512 -5.735 1.00 2.32 O ATOM 813 OE2 GLU A 48 12.268 3.050 -7.893 1.00 1.79 O ATOM 0 H GLU A 48 8.254 4.437 -4.330 1.00 0.61 H new ATOM 0 HA GLU A 48 8.105 4.155 -7.164 1.00 0.71 H new ATOM 0 HB2 GLU A 48 9.558 2.877 -4.848 1.00 0.90 H new ATOM 0 HB3 GLU A 48 9.524 2.001 -6.365 1.00 0.90 H new ATOM 0 HG2 GLU A 48 10.235 4.362 -7.396 1.00 0.86 H new ATOM 0 HG3 GLU A 48 10.764 4.694 -5.759 1.00 0.86 H new ATOM 820 N GLN A 49 6.195 2.193 -5.441 1.00 0.48 N ATOM 821 CA GLN A 49 5.223 1.107 -5.511 1.00 0.53 C ATOM 822 C GLN A 49 3.790 1.617 -5.359 1.00 0.48 C ATOM 823 O GLN A 49 2.843 0.834 -5.302 1.00 0.52 O ATOM 824 CB GLN A 49 5.547 0.096 -4.414 1.00 0.54 C ATOM 825 CG GLN A 49 6.955 -0.501 -4.520 1.00 0.63 C ATOM 826 CD GLN A 49 7.116 -1.458 -5.700 1.00 1.17 C ATOM 827 OE1 GLN A 49 6.251 -1.573 -6.558 1.00 1.79 O ATOM 828 NE2 GLN A 49 8.225 -2.184 -5.753 1.00 1.43 N ATOM 0 H GLN A 49 6.172 2.714 -4.564 1.00 0.48 H new ATOM 0 HA GLN A 49 5.290 0.636 -6.492 1.00 0.53 H new ATOM 0 HB2 GLN A 49 5.440 0.580 -3.443 1.00 0.54 H new ATOM 0 HB3 GLN A 49 4.816 -0.712 -4.450 1.00 0.54 H new ATOM 0 HG2 GLN A 49 7.679 0.308 -4.615 1.00 0.63 H new ATOM 0 HG3 GLN A 49 7.188 -1.031 -3.596 1.00 0.63 H new ATOM 0 HE21 GLN A 49 8.938 -2.079 -5.032 1.00 1.43 H new ATOM 0 HE22 GLN A 49 8.364 -2.847 -6.515 1.00 1.43 H new ATOM 837 N ALA A 50 3.617 2.932 -5.257 1.00 0.44 N ATOM 838 CA ALA A 50 2.310 3.522 -5.046 1.00 0.46 C ATOM 839 C ALA A 50 1.378 3.227 -6.225 1.00 0.50 C ATOM 840 O ALA A 50 1.789 3.287 -7.382 1.00 0.61 O ATOM 841 CB ALA A 50 2.477 5.018 -4.814 1.00 0.59 C ATOM 0 H ALA A 50 4.377 3.610 -5.319 1.00 0.44 H new ATOM 0 HA ALA A 50 1.845 3.080 -4.165 1.00 0.46 H new ATOM 0 HB1 ALA A 50 1.499 5.473 -4.654 1.00 0.59 H new ATOM 0 HB2 ALA A 50 3.102 5.183 -3.936 1.00 0.59 H new ATOM 0 HB3 ALA A 50 2.949 5.471 -5.686 1.00 0.59 H new ATOM 847 N GLY A 51 0.112 2.904 -5.943 1.00 0.47 N ATOM 848 CA GLY A 51 -0.859 2.478 -6.945 1.00 0.52 C ATOM 849 C GLY A 51 -0.420 1.198 -7.665 1.00 0.57 C ATOM 850 O GLY A 51 -0.963 0.889 -8.723 1.00 0.71 O ATOM 0 H GLY A 51 -0.269 2.933 -4.997 1.00 0.47 H new ATOM 0 HA2 GLY A 51 -1.824 2.311 -6.466 1.00 0.52 H new ATOM 0 HA3 GLY A 51 -0.999 3.275 -7.676 1.00 0.52 H new ATOM 854 N GLY A 52 0.558 0.459 -7.128 1.00 0.52 N ATOM 855 CA GLY A 52 1.128 -0.724 -7.746 1.00 0.65 C ATOM 856 C GLY A 52 1.246 -1.835 -6.710 1.00 0.78 C ATOM 857 O GLY A 52 0.856 -1.660 -5.554 1.00 0.77 O ATOM 0 H GLY A 52 0.980 0.681 -6.226 1.00 0.52 H new ATOM 0 HA2 GLY A 52 0.501 -1.051 -8.575 1.00 0.65 H new ATOM 0 HA3 GLY A 52 2.110 -0.493 -8.160 1.00 0.65 H new ATOM 861 N ASP A 53 1.756 -2.995 -7.126 1.00 0.92 N ATOM 862 CA ASP A 53 1.955 -4.097 -6.198 1.00 0.96 C ATOM 863 C ASP A 53 3.254 -3.909 -5.448 1.00 0.93 C ATOM 864 O ASP A 53 4.341 -4.160 -5.963 1.00 1.01 O ATOM 865 CB ASP A 53 1.919 -5.471 -6.847 1.00 1.12 C ATOM 866 CG ASP A 53 1.843 -6.491 -5.712 1.00 2.30 C ATOM 867 OD1 ASP A 53 0.715 -6.807 -5.278 1.00 3.61 O ATOM 868 OD2 ASP A 53 2.897 -6.844 -5.144 1.00 3.26 O ATOM 0 H ASP A 53 2.034 -3.190 -8.088 1.00 0.92 H new ATOM 0 HA ASP A 53 1.110 -4.071 -5.510 1.00 0.96 H new ATOM 0 HB2 ASP A 53 1.058 -5.564 -7.509 1.00 1.12 H new ATOM 0 HB3 ASP A 53 2.808 -5.635 -7.456 1.00 1.12 H new ATOM 873 N ALA A 54 3.128 -3.443 -4.216 1.00 0.89 N ATOM 874 CA ALA A 54 4.273 -3.259 -3.371 1.00 0.89 C ATOM 875 C ALA A 54 4.666 -4.553 -2.669 1.00 0.86 C ATOM 876 O ALA A 54 5.668 -4.536 -1.969 1.00 0.85 O ATOM 877 CB ALA A 54 3.935 -2.175 -2.354 1.00 0.97 C ATOM 0 H ALA A 54 2.238 -3.188 -3.788 1.00 0.89 H new ATOM 0 HA ALA A 54 5.129 -2.960 -3.976 1.00 0.89 H new ATOM 0 HB1 ALA A 54 4.789 -2.014 -1.697 1.00 0.97 H new ATOM 0 HB2 ALA A 54 3.698 -1.248 -2.876 1.00 0.97 H new ATOM 0 HB3 ALA A 54 3.075 -2.487 -1.761 1.00 0.97 H new ATOM 883 N THR A 55 3.905 -5.645 -2.797 1.00 0.85 N ATOM 884 CA THR A 55 4.053 -6.846 -1.992 1.00 0.87 C ATOM 885 C THR A 55 5.428 -7.476 -2.168 1.00 0.89 C ATOM 886 O THR A 55 6.001 -7.959 -1.195 1.00 0.91 O ATOM 887 CB THR A 55 2.968 -7.860 -2.383 1.00 0.93 C ATOM 888 OG1 THR A 55 1.710 -7.248 -2.570 1.00 1.38 O ATOM 889 CG2 THR A 55 2.778 -8.852 -1.251 1.00 1.29 C ATOM 0 H THR A 55 3.153 -5.712 -3.482 1.00 0.85 H new ATOM 0 HA THR A 55 3.946 -6.565 -0.944 1.00 0.87 H new ATOM 0 HB THR A 55 3.299 -8.329 -3.309 1.00 0.93 H new ATOM 0 HG1 THR A 55 1.089 -7.892 -2.971 1.00 1.38 H new ATOM 0 HG21 THR A 55 2.008 -9.574 -1.525 1.00 1.29 H new ATOM 0 HG22 THR A 55 3.716 -9.375 -1.064 1.00 1.29 H new ATOM 0 HG23 THR A 55 2.473 -8.321 -0.349 1.00 1.29 H new ATOM 897 N GLU A 56 5.976 -7.428 -3.385 1.00 0.92 N ATOM 898 CA GLU A 56 7.339 -7.878 -3.648 1.00 0.94 C ATOM 899 C GLU A 56 8.288 -7.136 -2.717 1.00 0.92 C ATOM 900 O GLU A 56 9.075 -7.751 -2.007 1.00 1.01 O ATOM 901 CB GLU A 56 7.710 -7.558 -5.105 1.00 0.99 C ATOM 902 CG GLU A 56 7.012 -8.468 -6.118 1.00 1.86 C ATOM 903 CD GLU A 56 7.785 -9.771 -6.325 1.00 2.72 C ATOM 904 OE1 GLU A 56 7.750 -10.604 -5.394 1.00 4.05 O ATOM 905 OE2 GLU A 56 8.397 -9.910 -7.408 1.00 3.02 O ATOM 0 H GLU A 56 5.488 -7.078 -4.209 1.00 0.92 H new ATOM 0 HA GLU A 56 7.413 -8.953 -3.481 1.00 0.94 H new ATOM 0 HB2 GLU A 56 7.452 -6.521 -5.320 1.00 0.99 H new ATOM 0 HB3 GLU A 56 8.789 -7.650 -5.227 1.00 0.99 H new ATOM 0 HG2 GLU A 56 6.003 -8.693 -5.772 1.00 1.86 H new ATOM 0 HG3 GLU A 56 6.914 -7.947 -7.070 1.00 1.86 H new ATOM 912 N ASN A 57 8.188 -5.806 -2.683 1.00 0.94 N ATOM 913 CA ASN A 57 9.061 -5.006 -1.839 1.00 0.94 C ATOM 914 C ASN A 57 8.806 -5.318 -0.378 1.00 0.89 C ATOM 915 O ASN A 57 9.742 -5.326 0.419 1.00 0.91 O ATOM 916 CB ASN A 57 8.827 -3.508 -2.074 1.00 0.99 C ATOM 917 CG ASN A 57 10.111 -2.808 -2.475 1.00 0.83 C ATOM 918 OD1 ASN A 57 10.161 -2.158 -3.512 1.00 1.94 O ATOM 919 ND2 ASN A 57 11.163 -2.935 -1.678 1.00 1.79 N ATOM 0 H ASN A 57 7.514 -5.268 -3.228 1.00 0.94 H new ATOM 0 HA ASN A 57 10.091 -5.252 -2.097 1.00 0.94 H new ATOM 0 HB2 ASN A 57 8.077 -3.372 -2.853 1.00 0.99 H new ATOM 0 HB3 ASN A 57 8.430 -3.053 -1.167 1.00 0.99 H new ATOM 0 HD21 ASN A 57 12.045 -2.485 -1.922 1.00 1.79 H new ATOM 0 HD22 ASN A 57 11.090 -3.483 -0.821 1.00 1.79 H new ATOM 926 N PHE A 58 7.538 -5.538 -0.025 1.00 1.01 N ATOM 927 CA PHE A 58 7.233 -5.860 1.383 1.00 0.92 C ATOM 928 C PHE A 58 8.005 -7.089 1.872 1.00 0.73 C ATOM 929 O PHE A 58 8.652 -7.039 2.921 1.00 0.68 O ATOM 930 CB PHE A 58 5.732 -6.057 1.576 1.00 1.04 C ATOM 931 CG PHE A 58 5.266 -5.842 3.005 1.00 0.87 C ATOM 932 CD1 PHE A 58 5.124 -4.532 3.498 1.00 2.19 C ATOM 933 CD2 PHE A 58 4.963 -6.934 3.841 1.00 2.04 C ATOM 934 CE1 PHE A 58 4.668 -4.314 4.809 1.00 2.55 C ATOM 935 CE2 PHE A 58 4.500 -6.713 5.151 1.00 1.85 C ATOM 936 CZ PHE A 58 4.347 -5.403 5.636 1.00 1.30 C ATOM 0 H PHE A 58 6.736 -5.504 -0.654 1.00 1.01 H new ATOM 0 HA PHE A 58 7.557 -5.012 1.987 1.00 0.92 H new ATOM 0 HB2 PHE A 58 5.197 -5.369 0.922 1.00 1.04 H new ATOM 0 HB3 PHE A 58 5.464 -7.066 1.264 1.00 1.04 H new ATOM 0 HD1 PHE A 58 5.367 -3.690 2.866 1.00 2.19 H new ATOM 0 HD2 PHE A 58 5.086 -7.943 3.476 1.00 2.04 H new ATOM 0 HE1 PHE A 58 4.564 -3.306 5.182 1.00 2.55 H new ATOM 0 HE2 PHE A 58 4.261 -7.553 5.786 1.00 1.85 H new ATOM 0 HZ PHE A 58 3.985 -5.234 6.639 1.00 1.30 H new ATOM 946 N GLU A 59 7.936 -8.184 1.113 1.00 0.77 N ATOM 947 CA GLU A 59 8.570 -9.448 1.456 1.00 0.72 C ATOM 948 C GLU A 59 10.092 -9.326 1.383 1.00 0.67 C ATOM 949 O GLU A 59 10.785 -9.850 2.250 1.00 0.69 O ATOM 950 CB GLU A 59 8.048 -10.532 0.498 1.00 0.86 C ATOM 951 CG GLU A 59 6.756 -11.187 1.008 1.00 1.11 C ATOM 952 CD GLU A 59 6.977 -12.063 2.245 1.00 1.28 C ATOM 953 OE1 GLU A 59 6.966 -11.493 3.360 1.00 2.18 O ATOM 954 OE2 GLU A 59 7.117 -13.293 2.068 1.00 1.93 O ATOM 0 H GLU A 59 7.428 -8.213 0.229 1.00 0.77 H new ATOM 0 HA GLU A 59 8.321 -9.723 2.481 1.00 0.72 H new ATOM 0 HB2 GLU A 59 7.867 -10.091 -0.482 1.00 0.86 H new ATOM 0 HB3 GLU A 59 8.813 -11.297 0.367 1.00 0.86 H new ATOM 0 HG2 GLU A 59 6.030 -10.409 1.245 1.00 1.11 H new ATOM 0 HG3 GLU A 59 6.324 -11.794 0.212 1.00 1.11 H new ATOM 961 N ASP A 60 10.621 -8.604 0.390 1.00 0.71 N ATOM 962 CA ASP A 60 12.067 -8.476 0.198 1.00 0.78 C ATOM 963 C ASP A 60 12.704 -7.753 1.382 1.00 0.86 C ATOM 964 O ASP A 60 13.830 -8.057 1.772 1.00 1.08 O ATOM 965 CB ASP A 60 12.381 -7.701 -1.098 1.00 0.88 C ATOM 966 CG ASP A 60 13.234 -8.492 -2.092 1.00 1.22 C ATOM 967 OD1 ASP A 60 13.139 -9.739 -2.094 1.00 2.10 O ATOM 968 OD2 ASP A 60 13.971 -7.825 -2.853 1.00 2.00 O ATOM 0 H ASP A 60 10.064 -8.096 -0.297 1.00 0.71 H new ATOM 0 HA ASP A 60 12.482 -9.481 0.123 1.00 0.78 H new ATOM 0 HB2 ASP A 60 11.444 -7.419 -1.579 1.00 0.88 H new ATOM 0 HB3 ASP A 60 12.899 -6.777 -0.842 1.00 0.88 H new ATOM 973 N VAL A 61 11.990 -6.786 1.965 1.00 0.86 N ATOM 974 CA VAL A 61 12.471 -6.098 3.156 1.00 1.00 C ATOM 975 C VAL A 61 12.363 -7.030 4.363 1.00 0.80 C ATOM 976 O VAL A 61 13.191 -6.953 5.268 1.00 1.04 O ATOM 977 CB VAL A 61 11.666 -4.804 3.362 1.00 1.26 C ATOM 978 CG1 VAL A 61 12.008 -4.096 4.679 1.00 1.65 C ATOM 979 CG2 VAL A 61 11.942 -3.814 2.224 1.00 2.24 C ATOM 0 H VAL A 61 11.081 -6.466 1.630 1.00 0.86 H new ATOM 0 HA VAL A 61 13.519 -5.825 3.036 1.00 1.00 H new ATOM 0 HB VAL A 61 10.618 -5.105 3.382 1.00 1.26 H new ATOM 0 HG11 VAL A 61 11.410 -3.189 4.771 1.00 1.65 H new ATOM 0 HG12 VAL A 61 11.791 -4.760 5.516 1.00 1.65 H new ATOM 0 HG13 VAL A 61 13.066 -3.835 4.688 1.00 1.65 H new ATOM 0 HG21 VAL A 61 11.364 -2.904 2.385 1.00 2.24 H new ATOM 0 HG22 VAL A 61 13.004 -3.571 2.203 1.00 2.24 H new ATOM 0 HG23 VAL A 61 11.654 -4.263 1.273 1.00 2.24 H new ATOM 989 N GLY A 62 11.366 -7.917 4.397 1.00 0.54 N ATOM 990 CA GLY A 62 11.239 -8.857 5.503 1.00 0.60 C ATOM 991 C GLY A 62 10.711 -8.142 6.743 1.00 0.71 C ATOM 992 O GLY A 62 11.200 -8.358 7.850 1.00 1.65 O ATOM 0 H GLY A 62 10.646 -8.001 3.680 1.00 0.54 H new ATOM 0 HA2 GLY A 62 10.564 -9.667 5.226 1.00 0.60 H new ATOM 0 HA3 GLY A 62 12.207 -9.309 5.719 1.00 0.60 H new ATOM 996 N HIS A 63 9.727 -7.261 6.530 1.00 0.58 N ATOM 997 CA HIS A 63 9.169 -6.330 7.501 1.00 0.60 C ATOM 998 C HIS A 63 8.802 -6.969 8.848 1.00 0.77 C ATOM 999 O HIS A 63 8.283 -8.083 8.902 1.00 1.48 O ATOM 1000 CB HIS A 63 7.942 -5.671 6.856 1.00 0.64 C ATOM 1001 CG HIS A 63 8.248 -4.418 6.089 1.00 0.55 C ATOM 1002 ND1 HIS A 63 8.512 -4.350 4.747 1.00 0.58 N ATOM 1003 CD2 HIS A 63 8.172 -3.145 6.583 1.00 0.48 C ATOM 1004 CE1 HIS A 63 8.582 -3.048 4.421 1.00 0.53 C ATOM 1005 NE2 HIS A 63 8.368 -2.277 5.508 1.00 0.47 N ATOM 0 H HIS A 63 9.276 -7.179 5.619 1.00 0.58 H new ATOM 0 HA HIS A 63 9.937 -5.596 7.747 1.00 0.60 H new ATOM 0 HB2 HIS A 63 7.469 -6.388 6.185 1.00 0.64 H new ATOM 0 HB3 HIS A 63 7.217 -5.438 7.636 1.00 0.64 H new ATOM 0 HD1 HIS A 63 8.633 -5.140 4.113 1.00 0.58 H new ATOM 0 HD2 HIS A 63 7.994 -2.865 7.611 1.00 0.48 H new ATOM 0 HE1 HIS A 63 8.781 -2.672 3.429 1.00 0.53 H new ATOM 1013 N SER A 64 9.035 -6.219 9.935 1.00 0.54 N ATOM 1014 CA SER A 64 8.806 -6.637 11.313 1.00 0.64 C ATOM 1015 C SER A 64 7.316 -6.805 11.628 1.00 0.63 C ATOM 1016 O SER A 64 6.450 -6.289 10.919 1.00 0.65 O ATOM 1017 CB SER A 64 9.438 -5.576 12.220 1.00 0.86 C ATOM 1018 OG SER A 64 10.773 -5.392 11.800 1.00 1.88 O ATOM 0 H SER A 64 9.402 -5.270 9.869 1.00 0.54 H new ATOM 0 HA SER A 64 9.259 -7.614 11.479 1.00 0.64 H new ATOM 0 HB2 SER A 64 8.884 -4.639 12.156 1.00 0.86 H new ATOM 0 HB3 SER A 64 9.405 -5.895 13.262 1.00 0.86 H new ATOM 0 HG SER A 64 11.203 -4.715 12.363 1.00 1.88 H new ATOM 1024 N THR A 65 6.986 -7.494 12.721 1.00 0.74 N ATOM 1025 CA THR A 65 5.605 -7.721 13.103 1.00 0.84 C ATOM 1026 C THR A 65 4.875 -6.401 13.347 1.00 0.79 C ATOM 1027 O THR A 65 3.745 -6.239 12.905 1.00 0.78 O ATOM 1028 CB THR A 65 5.606 -8.618 14.340 1.00 1.13 C ATOM 1029 OG1 THR A 65 6.469 -9.711 14.091 1.00 1.45 O ATOM 1030 CG2 THR A 65 4.207 -9.140 14.645 1.00 1.09 C ATOM 0 H THR A 65 7.668 -7.905 13.358 1.00 0.74 H new ATOM 0 HA THR A 65 5.063 -8.216 12.297 1.00 0.84 H new ATOM 0 HB THR A 65 5.944 -8.040 15.200 1.00 1.13 H new ATOM 0 HG1 THR A 65 6.486 -10.300 14.874 1.00 1.45 H new ATOM 0 HG21 THR A 65 4.241 -9.775 15.530 1.00 1.09 H new ATOM 0 HG22 THR A 65 3.537 -8.300 14.826 1.00 1.09 H new ATOM 0 HG23 THR A 65 3.842 -9.719 13.797 1.00 1.09 H new ATOM 1038 N ASP A 66 5.534 -5.431 13.976 1.00 0.85 N ATOM 1039 CA ASP A 66 4.951 -4.126 14.265 1.00 0.91 C ATOM 1040 C ASP A 66 4.575 -3.408 12.969 1.00 0.78 C ATOM 1041 O ASP A 66 3.589 -2.679 12.916 1.00 0.82 O ATOM 1042 CB ASP A 66 5.949 -3.269 15.054 1.00 1.08 C ATOM 1043 CG ASP A 66 6.277 -3.859 16.425 1.00 1.59 C ATOM 1044 OD1 ASP A 66 6.704 -5.038 16.437 1.00 2.65 O ATOM 1045 OD2 ASP A 66 6.116 -3.128 17.425 1.00 2.19 O ATOM 0 H ASP A 66 6.495 -5.531 14.302 1.00 0.85 H new ATOM 0 HA ASP A 66 4.050 -4.275 14.860 1.00 0.91 H new ATOM 0 HB2 ASP A 66 6.868 -3.166 14.478 1.00 1.08 H new ATOM 0 HB3 ASP A 66 5.539 -2.267 15.183 1.00 1.08 H new ATOM 1050 N ALA A 67 5.327 -3.640 11.891 1.00 0.64 N ATOM 1051 CA ALA A 67 4.965 -3.120 10.583 1.00 0.53 C ATOM 1052 C ALA A 67 3.716 -3.837 10.072 1.00 0.47 C ATOM 1053 O ALA A 67 2.765 -3.213 9.600 1.00 0.54 O ATOM 1054 CB ALA A 67 6.133 -3.308 9.611 1.00 0.61 C ATOM 0 H ALA A 67 6.189 -4.185 11.904 1.00 0.64 H new ATOM 0 HA ALA A 67 4.747 -2.055 10.661 1.00 0.53 H new ATOM 0 HB1 ALA A 67 5.858 -2.917 8.631 1.00 0.61 H new ATOM 0 HB2 ALA A 67 7.006 -2.772 9.983 1.00 0.61 H new ATOM 0 HB3 ALA A 67 6.368 -4.369 9.525 1.00 0.61 H new ATOM 1060 N ARG A 68 3.673 -5.167 10.187 1.00 0.46 N ATOM 1061 CA ARG A 68 2.480 -5.889 9.775 1.00 0.53 C ATOM 1062 C ARG A 68 1.259 -5.448 10.623 1.00 0.65 C ATOM 1063 O ARG A 68 0.127 -5.584 10.175 1.00 0.79 O ATOM 1064 CB ARG A 68 2.706 -7.396 9.931 1.00 0.63 C ATOM 1065 CG ARG A 68 3.493 -7.936 8.732 1.00 1.31 C ATOM 1066 CD ARG A 68 4.237 -9.229 9.071 1.00 1.99 C ATOM 1067 NE ARG A 68 3.356 -10.263 9.634 1.00 2.56 N ATOM 1068 CZ ARG A 68 3.745 -11.515 9.903 1.00 3.27 C ATOM 1069 NH1 ARG A 68 4.992 -11.897 9.620 1.00 3.79 N ATOM 1070 NH2 ARG A 68 2.895 -12.381 10.458 1.00 4.09 N ATOM 0 H ARG A 68 4.429 -5.746 10.551 1.00 0.46 H new ATOM 0 HA ARG A 68 2.277 -5.661 8.729 1.00 0.53 H new ATOM 0 HB2 ARG A 68 3.250 -7.597 10.854 1.00 0.63 H new ATOM 0 HB3 ARG A 68 1.748 -7.910 10.008 1.00 0.63 H new ATOM 0 HG2 ARG A 68 2.810 -8.117 7.902 1.00 1.31 H new ATOM 0 HG3 ARG A 68 4.207 -7.183 8.398 1.00 1.31 H new ATOM 0 HD2 ARG A 68 4.713 -9.615 8.170 1.00 1.99 H new ATOM 0 HD3 ARG A 68 5.032 -9.009 9.783 1.00 1.99 H new ATOM 0 HE ARG A 68 2.388 -10.010 9.832 1.00 2.56 H new ATOM 0 HH11 ARG A 68 5.645 -11.236 9.200 1.00 3.79 H new ATOM 0 HH12 ARG A 68 5.292 -12.850 9.824 1.00 3.79 H new ATOM 0 HH21 ARG A 68 1.943 -12.090 10.680 1.00 4.09 H new ATOM 0 HH22 ARG A 68 3.197 -13.334 10.661 1.00 4.09 H new ATOM 1084 N GLU A 69 1.443 -4.915 11.839 1.00 0.67 N ATOM 1085 CA GLU A 69 0.347 -4.448 12.697 1.00 0.82 C ATOM 1086 C GLU A 69 -0.099 -3.047 12.297 1.00 0.80 C ATOM 1087 O GLU A 69 -1.296 -2.785 12.216 1.00 0.91 O ATOM 1088 CB GLU A 69 0.799 -4.424 14.163 1.00 1.02 C ATOM 1089 CG GLU A 69 0.814 -5.825 14.779 1.00 1.31 C ATOM 1090 CD GLU A 69 -0.570 -6.218 15.303 1.00 1.50 C ATOM 1091 OE1 GLU A 69 -1.470 -6.436 14.457 1.00 2.53 O ATOM 1092 OE2 GLU A 69 -0.712 -6.294 16.543 1.00 2.03 O ATOM 0 H GLU A 69 2.365 -4.795 12.258 1.00 0.67 H new ATOM 0 HA GLU A 69 -0.489 -5.137 12.576 1.00 0.82 H new ATOM 0 HB2 GLU A 69 1.796 -3.988 14.228 1.00 1.02 H new ATOM 0 HB3 GLU A 69 0.132 -3.782 14.738 1.00 1.02 H new ATOM 0 HG2 GLU A 69 1.142 -6.549 14.033 1.00 1.31 H new ATOM 0 HG3 GLU A 69 1.537 -5.858 15.594 1.00 1.31 H new ATOM 1099 N LEU A 70 0.832 -2.147 11.971 1.00 0.69 N ATOM 1100 CA LEU A 70 0.509 -0.867 11.377 1.00 0.73 C ATOM 1101 C LEU A 70 -0.247 -1.073 10.065 1.00 0.61 C ATOM 1102 O LEU A 70 -1.063 -0.237 9.686 1.00 0.70 O ATOM 1103 CB LEU A 70 1.822 -0.121 11.131 1.00 0.86 C ATOM 1104 CG LEU A 70 2.342 0.636 12.350 1.00 0.81 C ATOM 1105 CD1 LEU A 70 3.848 0.878 12.222 1.00 2.27 C ATOM 1106 CD2 LEU A 70 1.618 1.970 12.396 1.00 1.18 C ATOM 0 H LEU A 70 1.831 -2.295 12.116 1.00 0.69 H new ATOM 0 HA LEU A 70 -0.131 -0.287 12.042 1.00 0.73 H new ATOM 0 HB2 LEU A 70 2.580 -0.836 10.809 1.00 0.86 H new ATOM 0 HB3 LEU A 70 1.680 0.584 10.312 1.00 0.86 H new ATOM 0 HG LEU A 70 2.165 0.060 13.258 1.00 0.81 H new ATOM 0 HD11 LEU A 70 4.205 1.419 13.098 1.00 2.27 H new ATOM 0 HD12 LEU A 70 4.365 -0.079 12.150 1.00 2.27 H new ATOM 0 HD13 LEU A 70 4.047 1.466 11.326 1.00 2.27 H new ATOM 0 HD21 LEU A 70 1.964 2.542 13.257 1.00 1.18 H new ATOM 0 HD22 LEU A 70 1.825 2.528 11.483 1.00 1.18 H new ATOM 0 HD23 LEU A 70 0.545 1.799 12.481 1.00 1.18 H new ATOM 1118 N SER A 71 -0.050 -2.219 9.402 1.00 0.57 N ATOM 1119 CA SER A 71 -0.840 -2.564 8.229 1.00 0.68 C ATOM 1120 C SER A 71 -2.339 -2.441 8.535 1.00 0.71 C ATOM 1121 O SER A 71 -3.134 -1.962 7.725 1.00 0.79 O ATOM 1122 CB SER A 71 -0.494 -3.962 7.711 1.00 0.95 C ATOM 1123 OG SER A 71 0.903 -4.135 7.558 1.00 1.45 O ATOM 0 H SER A 71 0.648 -2.916 9.662 1.00 0.57 H new ATOM 0 HA SER A 71 -0.593 -1.856 7.438 1.00 0.68 H new ATOM 0 HB2 SER A 71 -0.880 -4.711 8.402 1.00 0.95 H new ATOM 0 HB3 SER A 71 -0.988 -4.127 6.753 1.00 0.95 H new ATOM 0 HG SER A 71 1.361 -3.837 8.372 1.00 1.45 H new ATOM 1129 N LYS A 72 -2.729 -2.845 9.744 1.00 0.80 N ATOM 1130 CA LYS A 72 -4.115 -2.947 10.161 1.00 0.96 C ATOM 1131 C LYS A 72 -4.803 -1.594 10.334 1.00 1.00 C ATOM 1132 O LYS A 72 -6.028 -1.565 10.407 1.00 1.41 O ATOM 1133 CB LYS A 72 -4.172 -3.765 11.459 1.00 1.04 C ATOM 1134 CG LYS A 72 -5.574 -4.361 11.654 1.00 1.36 C ATOM 1135 CD LYS A 72 -5.531 -5.678 12.429 1.00 2.20 C ATOM 1136 CE LYS A 72 -4.873 -6.761 11.566 1.00 2.80 C ATOM 1137 NZ LYS A 72 -4.952 -8.091 12.202 1.00 3.81 N ATOM 0 H LYS A 72 -2.069 -3.115 10.473 1.00 0.80 H new ATOM 0 HA LYS A 72 -4.669 -3.448 9.367 1.00 0.96 H new ATOM 0 HB2 LYS A 72 -3.431 -4.564 11.426 1.00 1.04 H new ATOM 0 HB3 LYS A 72 -3.918 -3.130 12.308 1.00 1.04 H new ATOM 0 HG2 LYS A 72 -6.201 -3.646 12.187 1.00 1.36 H new ATOM 0 HG3 LYS A 72 -6.036 -4.527 10.681 1.00 1.36 H new ATOM 0 HD2 LYS A 72 -4.972 -5.548 13.356 1.00 2.20 H new ATOM 0 HD3 LYS A 72 -6.541 -5.982 12.705 1.00 2.20 H new ATOM 0 HE2 LYS A 72 -5.360 -6.795 10.591 1.00 2.80 H new ATOM 0 HE3 LYS A 72 -3.828 -6.503 11.392 1.00 2.80 H new ATOM 0 HZ1 LYS A 72 -4.497 -8.797 11.589 1.00 3.81 H new ATOM 0 HZ2 LYS A 72 -4.466 -8.066 13.121 1.00 3.81 H new ATOM 0 HZ3 LYS A 72 -5.949 -8.349 12.345 1.00 3.81 H new ATOM 1151 N THR A 73 -4.067 -0.479 10.363 1.00 0.70 N ATOM 1152 CA THR A 73 -4.689 0.839 10.413 1.00 0.67 C ATOM 1153 C THR A 73 -4.603 1.547 9.055 1.00 0.59 C ATOM 1154 O THR A 73 -5.099 2.665 8.934 1.00 0.67 O ATOM 1155 CB THR A 73 -4.145 1.648 11.602 1.00 0.74 C ATOM 1156 OG1 THR A 73 -4.894 2.829 11.799 1.00 1.45 O ATOM 1157 CG2 THR A 73 -2.662 1.976 11.461 1.00 1.15 C ATOM 0 H THR A 73 -3.047 -0.466 10.353 1.00 0.70 H new ATOM 0 HA THR A 73 -5.757 0.732 10.600 1.00 0.67 H new ATOM 0 HB THR A 73 -4.252 1.012 12.481 1.00 0.74 H new ATOM 0 HG1 THR A 73 -5.193 3.175 10.932 1.00 1.45 H new ATOM 0 HG21 THR A 73 -2.332 2.548 12.328 1.00 1.15 H new ATOM 0 HG22 THR A 73 -2.089 1.051 11.397 1.00 1.15 H new ATOM 0 HG23 THR A 73 -2.504 2.564 10.557 1.00 1.15 H new ATOM 1165 N PHE A 74 -4.020 0.907 8.034 1.00 0.53 N ATOM 1166 CA PHE A 74 -3.841 1.492 6.709 1.00 0.53 C ATOM 1167 C PHE A 74 -4.598 0.740 5.621 1.00 0.47 C ATOM 1168 O PHE A 74 -4.699 1.259 4.513 1.00 0.47 O ATOM 1169 CB PHE A 74 -2.349 1.522 6.372 1.00 0.67 C ATOM 1170 CG PHE A 74 -1.464 2.299 7.304 1.00 0.80 C ATOM 1171 CD1 PHE A 74 -1.907 3.496 7.894 1.00 2.50 C ATOM 1172 CD2 PHE A 74 -0.167 1.818 7.550 1.00 1.52 C ATOM 1173 CE1 PHE A 74 -1.068 4.176 8.787 1.00 2.67 C ATOM 1174 CE2 PHE A 74 0.675 2.509 8.426 1.00 1.47 C ATOM 1175 CZ PHE A 74 0.206 3.663 9.066 1.00 1.19 C ATOM 0 H PHE A 74 -3.657 -0.043 8.111 1.00 0.53 H new ATOM 0 HA PHE A 74 -4.252 2.501 6.739 1.00 0.53 H new ATOM 0 HB2 PHE A 74 -1.987 0.494 6.336 1.00 0.67 H new ATOM 0 HB3 PHE A 74 -2.234 1.935 5.370 1.00 0.67 H new ATOM 0 HD1 PHE A 74 -2.886 3.888 7.661 1.00 2.50 H new ATOM 0 HD2 PHE A 74 0.178 0.917 7.064 1.00 1.52 H new ATOM 0 HE1 PHE A 74 -1.401 5.089 9.257 1.00 2.67 H new ATOM 0 HE2 PHE A 74 1.679 2.156 8.608 1.00 1.47 H new ATOM 0 HZ PHE A 74 0.836 4.165 9.785 1.00 1.19 H new ATOM 1185 N ILE A 75 -5.133 -0.457 5.877 1.00 0.53 N ATOM 1186 CA ILE A 75 -5.994 -1.118 4.912 1.00 0.53 C ATOM 1187 C ILE A 75 -7.252 -0.262 4.730 1.00 0.53 C ATOM 1188 O ILE A 75 -8.011 -0.057 5.674 1.00 0.65 O ATOM 1189 CB ILE A 75 -6.235 -2.586 5.348 1.00 0.56 C ATOM 1190 CG1 ILE A 75 -5.861 -3.506 4.185 1.00 0.71 C ATOM 1191 CG2 ILE A 75 -7.666 -2.930 5.781 1.00 0.80 C ATOM 1192 CD1 ILE A 75 -5.657 -4.956 4.643 1.00 0.97 C ATOM 0 H ILE A 75 -4.982 -0.979 6.740 1.00 0.53 H new ATOM 0 HA ILE A 75 -5.537 -1.198 3.926 1.00 0.53 H new ATOM 0 HB ILE A 75 -5.614 -2.727 6.233 1.00 0.56 H new ATOM 0 HG12 ILE A 75 -6.645 -3.471 3.429 1.00 0.71 H new ATOM 0 HG13 ILE A 75 -4.948 -3.142 3.714 1.00 0.71 H new ATOM 0 HG21 ILE A 75 -7.718 -3.981 6.064 1.00 0.80 H new ATOM 0 HG22 ILE A 75 -7.947 -2.311 6.633 1.00 0.80 H new ATOM 0 HG23 ILE A 75 -8.351 -2.743 4.954 1.00 0.80 H new ATOM 0 HD11 ILE A 75 -5.393 -5.575 3.785 1.00 0.97 H new ATOM 0 HD12 ILE A 75 -4.855 -4.995 5.380 1.00 0.97 H new ATOM 0 HD13 ILE A 75 -6.578 -5.330 5.090 1.00 0.97 H new ATOM 1204 N ILE A 76 -7.458 0.277 3.526 1.00 0.50 N ATOM 1205 CA ILE A 76 -8.655 1.045 3.202 1.00 0.52 C ATOM 1206 C ILE A 76 -9.639 0.209 2.383 1.00 0.59 C ATOM 1207 O ILE A 76 -10.766 0.644 2.159 1.00 0.81 O ATOM 1208 CB ILE A 76 -8.292 2.386 2.528 1.00 0.52 C ATOM 1209 CG1 ILE A 76 -7.622 2.246 1.145 1.00 0.55 C ATOM 1210 CG2 ILE A 76 -7.389 3.206 3.450 1.00 0.46 C ATOM 1211 CD1 ILE A 76 -8.667 2.305 0.035 1.00 0.87 C ATOM 0 H ILE A 76 -6.799 0.192 2.752 1.00 0.50 H new ATOM 0 HA ILE A 76 -9.166 1.299 4.131 1.00 0.52 H new ATOM 0 HB ILE A 76 -9.241 2.894 2.356 1.00 0.52 H new ATOM 0 HG12 ILE A 76 -6.891 3.042 1.007 1.00 0.55 H new ATOM 0 HG13 ILE A 76 -7.079 1.302 1.091 1.00 0.55 H new ATOM 0 HG21 ILE A 76 -7.138 4.150 2.967 1.00 0.46 H new ATOM 0 HG22 ILE A 76 -7.910 3.405 4.387 1.00 0.46 H new ATOM 0 HG23 ILE A 76 -6.475 2.648 3.654 1.00 0.46 H new ATOM 0 HD11 ILE A 76 -8.176 2.205 -0.933 1.00 0.87 H new ATOM 0 HD12 ILE A 76 -9.382 1.493 0.165 1.00 0.87 H new ATOM 0 HD13 ILE A 76 -9.191 3.260 0.079 1.00 0.87 H new ATOM 1223 N GLY A 77 -9.252 -0.994 1.947 1.00 0.50 N ATOM 1224 CA GLY A 77 -10.131 -1.841 1.163 1.00 0.60 C ATOM 1225 C GLY A 77 -9.379 -3.054 0.640 1.00 0.50 C ATOM 1226 O GLY A 77 -8.328 -3.418 1.167 1.00 0.51 O ATOM 0 H GLY A 77 -8.332 -1.396 2.129 1.00 0.50 H new ATOM 0 HA2 GLY A 77 -10.974 -2.164 1.774 1.00 0.60 H new ATOM 0 HA3 GLY A 77 -10.542 -1.274 0.328 1.00 0.60 H new ATOM 1230 N GLU A 78 -9.899 -3.665 -0.419 1.00 0.50 N ATOM 1231 CA GLU A 78 -9.150 -4.619 -1.216 1.00 0.50 C ATOM 1232 C GLU A 78 -9.422 -4.327 -2.684 1.00 0.66 C ATOM 1233 O GLU A 78 -10.177 -3.407 -2.991 1.00 0.88 O ATOM 1234 CB GLU A 78 -9.452 -6.061 -0.792 1.00 0.49 C ATOM 1235 CG GLU A 78 -10.867 -6.569 -1.082 1.00 2.01 C ATOM 1236 CD GLU A 78 -10.966 -8.047 -0.682 1.00 2.05 C ATOM 1237 OE1 GLU A 78 -10.621 -8.356 0.482 1.00 2.13 O ATOM 1238 OE2 GLU A 78 -11.347 -8.862 -1.551 1.00 3.16 O ATOM 0 H GLU A 78 -10.853 -3.510 -0.746 1.00 0.50 H new ATOM 0 HA GLU A 78 -8.079 -4.509 -1.049 1.00 0.50 H new ATOM 0 HB2 GLU A 78 -8.742 -6.721 -1.291 1.00 0.49 H new ATOM 0 HB3 GLU A 78 -9.269 -6.148 0.279 1.00 0.49 H new ATOM 0 HG2 GLU A 78 -11.598 -5.980 -0.528 1.00 2.01 H new ATOM 0 HG3 GLU A 78 -11.099 -6.450 -2.140 1.00 2.01 H new ATOM 1245 N LEU A 79 -8.799 -5.058 -3.605 1.00 0.79 N ATOM 1246 CA LEU A 79 -9.015 -4.792 -5.015 1.00 1.05 C ATOM 1247 C LEU A 79 -9.758 -5.943 -5.662 1.00 0.61 C ATOM 1248 O LEU A 79 -9.775 -7.057 -5.144 1.00 0.82 O ATOM 1249 CB LEU A 79 -7.701 -4.437 -5.710 1.00 1.94 C ATOM 1250 CG LEU A 79 -6.769 -5.586 -6.117 1.00 0.85 C ATOM 1251 CD1 LEU A 79 -5.467 -4.917 -6.548 1.00 1.49 C ATOM 1252 CD2 LEU A 79 -6.423 -6.561 -4.986 1.00 1.90 C ATOM 0 H LEU A 79 -8.155 -5.822 -3.402 1.00 0.79 H new ATOM 0 HA LEU A 79 -9.654 -3.916 -5.126 1.00 1.05 H new ATOM 0 HB2 LEU A 79 -7.941 -3.868 -6.608 1.00 1.94 H new ATOM 0 HB3 LEU A 79 -7.143 -3.772 -5.051 1.00 1.94 H new ATOM 0 HG LEU A 79 -7.272 -6.174 -6.885 1.00 0.85 H new ATOM 0 HD11 LEU A 79 -4.750 -5.679 -6.854 1.00 1.49 H new ATOM 0 HD12 LEU A 79 -5.662 -4.246 -7.385 1.00 1.49 H new ATOM 0 HD13 LEU A 79 -5.057 -4.347 -5.714 1.00 1.49 H new ATOM 0 HD21 LEU A 79 -5.761 -7.339 -5.366 1.00 1.90 H new ATOM 0 HD22 LEU A 79 -5.925 -6.022 -4.180 1.00 1.90 H new ATOM 0 HD23 LEU A 79 -7.337 -7.017 -4.606 1.00 1.90 H new ATOM 1264 N HIS A 80 -10.378 -5.656 -6.802 1.00 0.57 N ATOM 1265 CA HIS A 80 -11.075 -6.669 -7.577 1.00 0.99 C ATOM 1266 C HIS A 80 -10.174 -7.878 -7.832 1.00 1.56 C ATOM 1267 O HIS A 80 -8.980 -7.724 -8.097 1.00 1.78 O ATOM 1268 CB HIS A 80 -11.523 -6.098 -8.920 1.00 1.06 C ATOM 1269 CG HIS A 80 -12.850 -5.392 -8.873 1.00 1.18 C ATOM 1270 ND1 HIS A 80 -13.856 -5.553 -9.799 1.00 1.75 N ATOM 1271 CD2 HIS A 80 -13.304 -4.540 -7.901 1.00 1.16 C ATOM 1272 CE1 HIS A 80 -14.901 -4.815 -9.385 1.00 1.80 C ATOM 1273 NE2 HIS A 80 -14.610 -4.180 -8.240 1.00 1.42 N ATOM 0 H HIS A 80 -10.410 -4.722 -7.210 1.00 0.57 H new ATOM 0 HA HIS A 80 -11.945 -6.984 -7.001 1.00 0.99 H new ATOM 0 HB2 HIS A 80 -10.765 -5.401 -9.278 1.00 1.06 H new ATOM 0 HB3 HIS A 80 -11.580 -6.908 -9.647 1.00 1.06 H new ATOM 0 HD2 HIS A 80 -12.754 -4.208 -7.033 1.00 1.16 H new ATOM 0 HE1 HIS A 80 -15.846 -4.743 -9.904 1.00 1.80 H new ATOM 0 HE2 HIS A 80 -15.224 -3.555 -7.718 1.00 1.42 H new