USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 385 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 Single : A 8 GLN : amide:sc= -0.226 K(o=-0.23,f=-2.5!) USER MOD Single : A 9 LYS NZ :NH3+ 177:sc= -0.317 (180deg=-0.323) USER MOD Single : A 15 HIS : no HD1:sc= -0.171 X(o=-0.17,f=-0.36) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -138:sc= 0.102 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 84:sc= 0.0556 USER MOD Single : B 8 GLN : amide:sc= -1.68! C(o=-1.7!,f=-3.3!) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.0824 X(o=-0.082,f=-0.48) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.0261 USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -2.94! C(o=-2.9!,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.081 16.681 -0.477 1.00 0.66 N ATOM 72 CA GLU A 7 5.790 16.185 0.865 1.00 0.63 C ATOM 73 C GLU A 7 4.287 16.023 1.073 1.00 0.59 C ATOM 74 O GLU A 7 3.841 15.126 1.788 1.00 0.56 O ATOM 75 CB GLU A 7 6.368 17.134 1.916 1.00 0.76 C ATOM 76 CG GLU A 7 6.090 16.704 3.348 1.00 0.78 C ATOM 77 CD GLU A 7 5.629 17.852 4.224 1.00 1.41 C ATOM 78 OE1 GLU A 7 4.456 18.262 4.096 1.00 1.96 O ATOM 79 OE2 GLU A 7 6.441 18.340 5.038 1.00 2.15 O ATOM 0 HA GLU A 7 6.257 15.206 0.975 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.446 17.209 1.771 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.955 18.131 1.759 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.329 15.924 3.348 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.993 16.267 3.774 1.00 0.78 H new ATOM 86 N GLN A 8 3.510 16.894 0.438 1.00 0.64 N ATOM 87 CA GLN A 8 2.059 16.839 0.549 1.00 0.64 C ATOM 88 C GLN A 8 1.498 15.762 -0.371 1.00 0.58 C ATOM 89 O GLN A 8 0.533 15.075 -0.031 1.00 0.60 O ATOM 90 CB GLN A 8 1.446 18.196 0.201 1.00 0.74 C ATOM 91 CG GLN A 8 0.042 18.388 0.749 1.00 1.08 C ATOM 92 CD GLN A 8 0.010 19.278 1.976 1.00 1.55 C ATOM 93 OE1 GLN A 8 1.052 19.700 2.477 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.189 19.569 2.466 1.00 2.21 N ATOM 0 H GLN A 8 3.861 17.644 -0.157 1.00 0.64 H new ATOM 0 HA GLN A 8 1.801 16.591 1.579 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.089 18.986 0.588 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.422 18.307 -0.883 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.590 18.822 -0.026 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.382 17.416 0.999 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -2.027 19.197 2.018 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.272 20.164 3.290 1.00 2.21 H new ATOM 103 N LYS A 9 2.116 15.617 -1.539 1.00 0.56 N ATOM 104 CA LYS A 9 1.689 14.623 -2.513 1.00 0.54 C ATOM 105 C LYS A 9 1.816 13.216 -1.941 1.00 0.47 C ATOM 106 O LYS A 9 0.980 12.351 -2.205 1.00 0.52 O ATOM 107 CB LYS A 9 2.517 14.743 -3.794 1.00 0.59 C ATOM 108 CG LYS A 9 1.915 15.691 -4.819 1.00 0.86 C ATOM 109 CD LYS A 9 2.985 16.521 -5.511 1.00 1.16 C ATOM 110 CE LYS A 9 3.299 15.985 -6.898 1.00 1.65 C ATOM 111 NZ LYS A 9 4.044 14.697 -6.841 1.00 2.42 N ATOM 0 H LYS A 9 2.916 16.178 -1.833 1.00 0.56 H new ATOM 0 HA LYS A 9 0.641 14.808 -2.749 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.520 15.086 -3.538 1.00 0.59 H new ATOM 0 HB3 LYS A 9 2.623 13.755 -4.243 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.360 15.119 -5.563 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.201 16.353 -4.328 1.00 0.86 H new ATOM 0 HD2 LYS A 9 2.651 17.556 -5.587 1.00 1.16 H new ATOM 0 HD3 LYS A 9 3.892 16.523 -4.907 1.00 1.16 H new ATOM 0 HE2 LYS A 9 2.370 15.843 -7.451 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.887 16.721 -7.447 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 4.194 14.340 -7.806 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 4.964 14.848 -6.381 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 3.495 14.002 -6.296 1.00 2.42 H new ATOM 125 N ILE A 10 2.863 12.992 -1.153 1.00 0.42 N ATOM 126 CA ILE A 10 3.086 11.685 -0.549 1.00 0.38 C ATOM 127 C ILE A 10 2.062 11.404 0.541 1.00 0.38 C ATOM 128 O ILE A 10 1.524 10.302 0.620 1.00 0.38 O ATOM 129 CB ILE A 10 4.495 11.548 0.053 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.837 12.746 0.939 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.530 11.381 -1.048 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.105 12.556 1.742 1.00 0.95 C ATOM 0 H ILE A 10 3.565 13.694 -0.920 1.00 0.42 H new ATOM 0 HA ILE A 10 2.981 10.959 -1.356 1.00 0.38 H new ATOM 0 HB ILE A 10 4.508 10.656 0.680 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.941 13.633 0.314 1.00 0.44 H new ATOM 0 HG13 ILE A 10 4.008 12.932 1.622 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.521 11.286 -0.604 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.304 10.486 -1.627 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.508 12.252 -1.703 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.288 13.443 2.348 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.997 11.688 2.392 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.945 12.400 1.065 1.00 0.95 H new ATOM 144 N ASP A 11 1.785 12.404 1.374 1.00 0.41 N ATOM 145 CA ASP A 11 0.811 12.246 2.449 1.00 0.46 C ATOM 146 C ASP A 11 -0.482 11.666 1.892 1.00 0.46 C ATOM 147 O ASP A 11 -1.161 10.868 2.544 1.00 0.50 O ATOM 148 CB ASP A 11 0.536 13.590 3.126 1.00 0.54 C ATOM 149 CG ASP A 11 0.187 13.438 4.594 1.00 0.75 C ATOM 150 OD1 ASP A 11 0.806 12.588 5.267 1.00 1.48 O ATOM 151 OD2 ASP A 11 -0.707 14.171 5.070 1.00 1.32 O ATOM 0 H ASP A 11 2.218 13.326 1.326 1.00 0.41 H new ATOM 0 HA ASP A 11 1.219 11.562 3.194 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.414 14.229 3.028 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.283 14.092 2.611 1.00 0.54 H new ATOM 156 N ASP A 12 -0.795 12.055 0.663 1.00 0.46 N ATOM 157 CA ASP A 12 -1.987 11.560 -0.008 1.00 0.51 C ATOM 158 C ASP A 12 -1.830 10.074 -0.277 1.00 0.48 C ATOM 159 O ASP A 12 -2.728 9.277 -0.004 1.00 0.52 O ATOM 160 CB ASP A 12 -2.218 12.314 -1.319 1.00 0.56 C ATOM 161 CG ASP A 12 -3.690 12.550 -1.598 1.00 0.70 C ATOM 162 OD1 ASP A 12 -4.335 13.273 -0.810 1.00 1.41 O ATOM 163 OD2 ASP A 12 -4.196 12.014 -2.606 1.00 1.28 O ATOM 0 H ASP A 12 -0.240 12.711 0.112 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.852 11.723 0.634 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.700 13.272 -1.280 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -1.781 11.749 -2.142 1.00 0.56 H new ATOM 168 N ILE A 13 -0.663 9.707 -0.792 1.00 0.43 N ATOM 169 CA ILE A 13 -0.362 8.316 -1.079 1.00 0.44 C ATOM 170 C ILE A 13 -0.415 7.493 0.202 1.00 0.44 C ATOM 171 O ILE A 13 -1.017 6.427 0.235 1.00 0.47 O ATOM 172 CB ILE A 13 1.028 8.162 -1.726 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.161 9.097 -2.929 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.265 6.715 -2.139 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.471 8.948 -3.673 1.00 0.47 C ATOM 0 H ILE A 13 0.090 10.357 -1.019 1.00 0.43 H new ATOM 0 HA ILE A 13 -1.112 7.955 -1.782 1.00 0.44 H new ATOM 0 HB ILE A 13 1.786 8.436 -0.993 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.338 8.907 -3.618 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.061 10.128 -2.590 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.251 6.623 -2.594 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.210 6.072 -1.260 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.504 6.413 -2.858 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.493 9.642 -4.513 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.299 9.167 -2.999 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.565 7.927 -4.044 1.00 0.47 H new ATOM 187 N ASP A 14 0.211 8.006 1.261 1.00 0.43 N ATOM 188 CA ASP A 14 0.227 7.322 2.551 1.00 0.47 C ATOM 189 C ASP A 14 -1.175 6.872 2.948 1.00 0.51 C ATOM 190 O ASP A 14 -1.348 5.837 3.593 1.00 0.55 O ATOM 191 CB ASP A 14 0.801 8.240 3.632 1.00 0.49 C ATOM 192 CG ASP A 14 1.663 7.491 4.628 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.272 6.472 4.240 1.00 1.26 O ATOM 194 OD2 ASP A 14 1.732 7.925 5.798 1.00 1.29 O ATOM 0 H ASP A 14 0.714 8.894 1.249 1.00 0.43 H new ATOM 0 HA ASP A 14 0.860 6.440 2.456 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.393 9.025 3.161 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.017 8.731 4.160 1.00 0.49 H new ATOM 199 N HIS A 15 -2.173 7.652 2.550 1.00 0.51 N ATOM 200 CA HIS A 15 -3.560 7.329 2.855 1.00 0.56 C ATOM 201 C HIS A 15 -4.051 6.199 1.960 1.00 0.57 C ATOM 202 O HIS A 15 -4.921 5.417 2.344 1.00 0.62 O ATOM 203 CB HIS A 15 -4.443 8.561 2.669 1.00 0.59 C ATOM 204 CG HIS A 15 -5.578 8.639 3.643 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.947 7.586 4.454 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.426 9.653 3.935 1.00 0.98 C ATOM 207 CE1 HIS A 15 -6.975 7.949 5.201 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.284 9.198 4.907 1.00 1.11 N ATOM 0 H HIS A 15 -2.047 8.512 2.016 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.618 7.005 3.894 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.829 9.456 2.768 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.844 8.560 1.656 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.428 10.636 3.488 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.477 7.329 5.929 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.038 9.738 5.332 1.00 1.11 H new ATOM 217 N GLU A 16 -3.485 6.123 0.760 1.00 0.54 N ATOM 218 CA GLU A 16 -3.865 5.094 -0.196 1.00 0.57 C ATOM 219 C GLU A 16 -3.108 3.798 0.071 1.00 0.57 C ATOM 220 O GLU A 16 -3.637 2.706 -0.130 1.00 0.63 O ATOM 221 CB GLU A 16 -3.598 5.571 -1.623 1.00 0.56 C ATOM 222 CG GLU A 16 -4.011 7.014 -1.869 1.00 0.57 C ATOM 223 CD GLU A 16 -3.411 7.584 -3.140 1.00 1.30 C ATOM 224 OE1 GLU A 16 -2.367 7.065 -3.587 1.00 2.07 O ATOM 225 OE2 GLU A 16 -3.986 8.548 -3.687 1.00 1.99 O ATOM 0 H GLU A 16 -2.762 6.762 0.428 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.931 4.901 -0.080 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.535 5.464 -1.840 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -4.133 4.925 -2.319 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -5.098 7.072 -1.927 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.704 7.626 -1.021 1.00 0.57 H new ATOM 232 N ILE A 17 -1.868 3.929 0.529 1.00 0.54 N ATOM 233 CA ILE A 17 -1.032 2.775 0.828 1.00 0.57 C ATOM 234 C ILE A 17 -1.622 1.964 1.976 1.00 0.59 C ATOM 235 O ILE A 17 -1.510 0.738 2.009 1.00 0.62 O ATOM 236 CB ILE A 17 0.400 3.205 1.205 1.00 0.59 C ATOM 237 CG1 ILE A 17 0.957 4.174 0.162 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.304 1.988 1.338 1.00 0.66 C ATOM 239 CD1 ILE A 17 1.995 5.125 0.715 1.00 0.94 C ATOM 0 H ILE A 17 -1.419 4.828 0.702 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.995 2.162 -0.072 1.00 0.57 H new ATOM 0 HB ILE A 17 0.366 3.715 2.168 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.398 3.602 -0.654 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.135 4.752 -0.261 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.311 2.310 1.604 1.00 0.66 H new ATOM 0 HG22 ILE A 17 0.916 1.330 2.115 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.334 1.451 0.390 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.346 5.783 -0.080 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.553 5.723 1.512 1.00 0.94 H new ATOM 0 HD13 ILE A 17 2.835 4.556 1.112 1.00 0.94 H new ATOM 251 N ALA A 18 -2.248 2.664 2.916 1.00 0.58 N ATOM 252 CA ALA A 18 -2.858 2.022 4.073 1.00 0.61 C ATOM 253 C ALA A 18 -4.205 1.402 3.716 1.00 0.62 C ATOM 254 O ALA A 18 -4.564 0.340 4.226 1.00 0.66 O ATOM 255 CB ALA A 18 -3.021 3.028 5.204 1.00 0.65 C ATOM 0 H ALA A 18 -2.346 3.679 2.898 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.198 1.220 4.402 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.478 2.538 6.064 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -2.044 3.420 5.486 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.658 3.848 4.873 1.00 0.65 H new ATOM 261 N ASP A 19 -4.948 2.070 2.838 1.00 0.61 N ATOM 262 CA ASP A 19 -6.258 1.580 2.417 1.00 0.64 C ATOM 263 C ASP A 19 -6.160 0.155 1.880 1.00 0.61 C ATOM 264 O ASP A 19 -6.982 -0.702 2.211 1.00 0.66 O ATOM 265 CB ASP A 19 -6.848 2.499 1.346 1.00 0.66 C ATOM 266 CG ASP A 19 -8.347 2.671 1.496 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.840 2.618 2.642 1.00 1.64 O ATOM 268 OD2 ASP A 19 -9.029 2.859 0.465 1.00 1.79 O ATOM 0 H ASP A 19 -4.667 2.950 2.405 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.914 1.577 3.288 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.365 3.475 1.402 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.628 2.091 0.359 1.00 0.66 H new ATOM 273 N LEU A 20 -5.151 -0.094 1.053 1.00 0.56 N ATOM 274 CA LEU A 20 -4.946 -1.415 0.473 1.00 0.54 C ATOM 275 C LEU A 20 -4.542 -2.426 1.541 1.00 0.52 C ATOM 276 O LEU A 20 -5.147 -3.491 1.662 1.00 0.50 O ATOM 277 CB LEU A 20 -3.879 -1.359 -0.622 1.00 0.58 C ATOM 278 CG LEU A 20 -3.968 -0.156 -1.561 1.00 0.58 C ATOM 279 CD1 LEU A 20 -3.038 -0.344 -2.749 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.399 0.060 -2.033 1.00 0.62 C ATOM 0 H LEU A 20 -4.462 0.602 0.769 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.890 -1.737 0.033 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.897 -1.358 -0.149 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.945 -2.269 -1.218 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.656 0.731 -1.010 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -3.112 0.520 -3.409 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -2.012 -0.444 -2.395 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -3.323 -1.243 -3.295 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.436 0.922 -2.700 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.744 -0.826 -2.566 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -6.043 0.240 -1.172 1.00 0.62 H new ATOM 292 N GLN A 21 -3.513 -2.086 2.312 1.00 0.54 N ATOM 293 CA GLN A 21 -3.025 -2.966 3.369 1.00 0.55 C ATOM 294 C GLN A 21 -4.167 -3.427 4.271 1.00 0.53 C ATOM 295 O GLN A 21 -4.133 -4.529 4.819 1.00 0.53 O ATOM 296 CB GLN A 21 -1.957 -2.256 4.202 1.00 0.60 C ATOM 297 CG GLN A 21 -1.027 -3.206 4.939 1.00 0.87 C ATOM 298 CD GLN A 21 -0.051 -2.483 5.846 1.00 1.25 C ATOM 299 OE1 GLN A 21 -0.448 -1.849 6.824 1.00 1.99 O ATOM 300 NE2 GLN A 21 1.234 -2.572 5.523 1.00 1.74 N ATOM 0 H GLN A 21 -3.001 -1.208 2.225 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.584 -3.844 2.897 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.365 -1.616 3.548 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.447 -1.606 4.927 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.621 -3.902 5.532 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -0.471 -3.799 4.213 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.518 -3.109 4.703 1.00 1.74 H new ATOM 0 HE22 GLN A 21 1.937 -2.104 6.095 1.00 1.74 H new ATOM 309 N ALA A 22 -5.177 -2.577 4.418 1.00 0.55 N ATOM 310 CA ALA A 22 -6.330 -2.897 5.250 1.00 0.57 C ATOM 311 C ALA A 22 -7.246 -3.895 4.550 1.00 0.55 C ATOM 312 O ALA A 22 -7.900 -4.714 5.196 1.00 0.65 O ATOM 313 CB ALA A 22 -7.095 -1.631 5.603 1.00 0.65 C ATOM 0 H ALA A 22 -5.220 -1.661 3.972 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.969 -3.356 6.171 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.953 -1.886 6.225 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.441 -0.951 6.149 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.440 -1.147 4.689 1.00 0.65 H new ATOM 319 N LYS A 23 -7.287 -3.819 3.224 1.00 0.53 N ATOM 320 CA LYS A 23 -8.122 -4.715 2.432 1.00 0.55 C ATOM 321 C LYS A 23 -7.540 -6.125 2.403 1.00 0.50 C ATOM 322 O LYS A 23 -8.275 -7.112 2.412 1.00 0.57 O ATOM 323 CB LYS A 23 -8.271 -4.179 1.006 1.00 0.61 C ATOM 324 CG LYS A 23 -9.660 -3.639 0.701 1.00 0.70 C ATOM 325 CD LYS A 23 -9.758 -2.153 1.002 1.00 0.79 C ATOM 326 CE LYS A 23 -9.643 -1.318 -0.263 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.293 0.013 -0.113 1.00 1.53 N ATOM 0 H LYS A 23 -6.752 -3.146 2.675 1.00 0.53 H new ATOM 0 HA LYS A 23 -9.105 -4.761 2.900 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -7.539 -3.387 0.846 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.037 -4.976 0.301 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.898 -3.815 -0.348 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -10.400 -4.180 1.291 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -10.708 -1.942 1.493 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -8.969 -1.869 1.699 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.591 -1.182 -0.513 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -10.101 -1.854 -1.094 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.822 0.240 -0.979 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.946 -0.009 0.696 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -9.565 0.738 0.049 1.00 1.53 H new ATOM 341 N ARG A 24 -6.215 -6.213 2.366 1.00 0.46 N ATOM 342 CA ARG A 24 -5.535 -7.503 2.332 1.00 0.50 C ATOM 343 C ARG A 24 -5.731 -8.260 3.643 1.00 0.52 C ATOM 344 O ARG A 24 -5.991 -9.464 3.641 1.00 0.60 O ATOM 345 CB ARG A 24 -4.042 -7.307 2.061 1.00 0.61 C ATOM 346 CG ARG A 24 -3.254 -8.607 2.017 1.00 1.15 C ATOM 347 CD ARG A 24 -2.306 -8.647 0.830 1.00 1.41 C ATOM 348 NE ARG A 24 -2.102 -10.009 0.338 1.00 1.70 N ATOM 349 CZ ARG A 24 -1.431 -10.945 1.005 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.899 -10.673 2.190 1.00 2.89 N ATOM 351 NH2 ARG A 24 -1.291 -12.156 0.486 1.00 2.74 N ATOM 0 H ARG A 24 -5.590 -5.407 2.359 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.971 -8.094 1.526 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.919 -6.785 1.112 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.622 -6.664 2.835 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -2.686 -8.720 2.941 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.944 -9.449 1.961 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -2.704 -8.027 0.027 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.346 -8.218 1.118 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.497 -10.256 -0.569 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -1.003 -9.742 2.594 1.00 2.89 H new ATOM 0 HH12 ARG A 24 -0.386 -11.395 2.696 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.697 -12.371 -0.425 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -0.777 -12.874 0.997 1.00 2.74 H new ATOM 365 N THR A 25 -5.600 -7.551 4.758 1.00 0.53 N ATOM 366 CA THR A 25 -5.759 -8.159 6.075 1.00 0.60 C ATOM 367 C THR A 25 -7.181 -8.667 6.281 1.00 0.59 C ATOM 368 O THR A 25 -7.392 -9.839 6.594 1.00 0.67 O ATOM 369 CB THR A 25 -5.415 -7.152 7.169 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.574 -6.129 6.667 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.723 -7.775 8.362 1.00 0.81 C ATOM 0 H THR A 25 -5.384 -6.554 4.777 1.00 0.53 H new ATOM 0 HA THR A 25 -5.076 -9.007 6.133 1.00 0.60 H new ATOM 0 HB THR A 25 -6.372 -6.747 7.497 1.00 0.66 H new ATOM 0 HG1 THR A 25 -5.120 -5.440 6.234 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.507 -7.004 9.101 1.00 0.81 H new ATOM 0 HG22 THR A 25 -5.371 -8.531 8.805 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.791 -8.240 8.040 1.00 0.81 H new ATOM 379 N ARG A 26 -8.156 -7.778 6.107 1.00 0.56 N ATOM 380 CA ARG A 26 -9.560 -8.140 6.278 1.00 0.61 C ATOM 381 C ARG A 26 -9.877 -9.423 5.521 1.00 0.58 C ATOM 382 O ARG A 26 -10.573 -10.304 6.029 1.00 0.65 O ATOM 383 CB ARG A 26 -10.465 -7.006 5.793 1.00 0.64 C ATOM 384 CG ARG A 26 -10.242 -6.626 4.338 1.00 0.59 C ATOM 385 CD ARG A 26 -11.239 -5.574 3.878 1.00 1.02 C ATOM 386 NE ARG A 26 -10.878 -4.237 4.343 1.00 1.36 N ATOM 387 CZ ARG A 26 -11.689 -3.184 4.278 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.909 -3.308 3.768 1.00 2.38 N ATOM 389 NH2 ARG A 26 -11.282 -2.004 4.723 1.00 2.54 N ATOM 0 H ARG A 26 -8.000 -6.804 5.848 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.745 -8.307 7.339 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.506 -7.301 5.927 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -10.300 -6.128 6.418 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.228 -6.248 4.211 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -10.332 -7.513 3.711 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -11.293 -5.577 2.789 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -12.232 -5.830 4.247 1.00 1.02 H new ATOM 0 HE ARG A 26 -9.949 -4.103 4.741 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -13.228 -4.214 3.424 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.527 -2.498 3.721 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -10.346 -1.902 5.116 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -11.905 -1.198 4.673 1.00 2.54 H new ATOM 403 N LEU A 27 -9.345 -9.527 4.311 1.00 0.51 N ATOM 404 CA LEU A 27 -9.556 -10.709 3.491 1.00 0.51 C ATOM 405 C LEU A 27 -8.917 -11.924 4.153 1.00 0.53 C ATOM 406 O LEU A 27 -9.477 -13.019 4.135 1.00 0.59 O ATOM 407 CB LEU A 27 -8.975 -10.503 2.090 1.00 0.47 C ATOM 408 CG LEU A 27 -9.982 -10.052 1.030 1.00 0.66 C ATOM 409 CD1 LEU A 27 -10.942 -11.182 0.691 1.00 1.31 C ATOM 410 CD2 LEU A 27 -10.746 -8.826 1.506 1.00 1.35 C ATOM 0 H LEU A 27 -8.766 -8.808 3.877 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.628 -10.880 3.397 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -8.177 -9.762 2.150 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -8.519 -11.437 1.762 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.434 -9.785 0.127 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -11.651 -10.843 -0.064 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -10.381 -12.033 0.306 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -11.484 -11.481 1.588 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -11.457 -8.520 0.739 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -11.283 -9.066 2.424 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -10.046 -8.013 1.697 1.00 1.35 H new ATOM 599 N GLU B 7 -7.380 -16.316 -0.866 1.00 0.60 N ATOM 600 CA GLU B 7 -5.938 -16.122 -0.807 1.00 0.59 C ATOM 601 C GLU B 7 -5.420 -15.554 -2.129 1.00 0.57 C ATOM 602 O GLU B 7 -4.389 -14.885 -2.170 1.00 0.53 O ATOM 603 CB GLU B 7 -5.252 -17.455 -0.497 1.00 0.75 C ATOM 604 CG GLU B 7 -4.245 -17.370 0.639 1.00 0.78 C ATOM 605 CD GLU B 7 -3.629 -18.714 0.974 1.00 1.29 C ATOM 606 OE1 GLU B 7 -3.672 -19.618 0.113 1.00 1.93 O ATOM 607 OE2 GLU B 7 -3.104 -18.863 2.097 1.00 1.94 O ATOM 0 HA GLU B 7 -5.709 -15.409 -0.015 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -6.011 -18.195 -0.244 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.746 -17.811 -1.394 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -3.455 -16.670 0.368 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -4.736 -16.968 1.525 1.00 0.78 H new ATOM 614 N GLN B 8 -6.155 -15.822 -3.205 1.00 0.64 N ATOM 615 CA GLN B 8 -5.790 -15.333 -4.527 1.00 0.69 C ATOM 616 C GLN B 8 -6.175 -13.864 -4.663 1.00 0.63 C ATOM 617 O GLN B 8 -5.411 -13.050 -5.185 1.00 0.67 O ATOM 618 CB GLN B 8 -6.483 -16.176 -5.607 1.00 0.82 C ATOM 619 CG GLN B 8 -6.535 -15.518 -6.978 1.00 1.18 C ATOM 620 CD GLN B 8 -7.705 -14.565 -7.125 1.00 1.54 C ATOM 621 OE1 GLN B 8 -8.751 -14.747 -6.501 1.00 2.16 O ATOM 622 NE2 GLN B 8 -7.534 -13.541 -7.953 1.00 2.22 N ATOM 0 H GLN B 8 -7.010 -16.378 -3.184 1.00 0.64 H new ATOM 0 HA GLN B 8 -4.711 -15.422 -4.657 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.964 -17.131 -5.695 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -7.501 -16.395 -5.283 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.606 -14.976 -7.152 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -6.602 -16.290 -7.745 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -6.650 -13.429 -8.450 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -8.286 -12.867 -8.092 1.00 2.22 H new ATOM 631 N LYS B 9 -7.368 -13.534 -4.180 1.00 0.57 N ATOM 632 CA LYS B 9 -7.866 -12.167 -4.236 1.00 0.58 C ATOM 633 C LYS B 9 -6.920 -11.216 -3.513 1.00 0.50 C ATOM 634 O LYS B 9 -6.683 -10.096 -3.968 1.00 0.59 O ATOM 635 CB LYS B 9 -9.263 -12.085 -3.618 1.00 0.64 C ATOM 636 CG LYS B 9 -10.102 -10.937 -4.159 1.00 1.01 C ATOM 637 CD LYS B 9 -11.201 -10.546 -3.186 1.00 1.26 C ATOM 638 CE LYS B 9 -10.729 -9.480 -2.210 1.00 1.86 C ATOM 639 NZ LYS B 9 -11.047 -8.108 -2.690 1.00 2.37 N ATOM 0 H LYS B 9 -8.009 -14.198 -3.744 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.923 -11.869 -5.283 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -9.787 -13.024 -3.799 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -9.167 -11.976 -2.538 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.462 -10.076 -4.352 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -10.544 -11.226 -5.113 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -12.064 -10.177 -3.740 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -11.529 -11.426 -2.634 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.198 -9.643 -1.240 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -9.653 -9.573 -2.063 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -10.709 -7.411 -1.997 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -10.579 -7.943 -3.604 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -12.076 -8.010 -2.806 1.00 2.37 H new ATOM 653 N ILE B 10 -6.379 -11.668 -2.387 1.00 0.41 N ATOM 654 CA ILE B 10 -5.458 -10.846 -1.614 1.00 0.38 C ATOM 655 C ILE B 10 -4.143 -10.660 -2.353 1.00 0.36 C ATOM 656 O ILE B 10 -3.601 -9.558 -2.393 1.00 0.37 O ATOM 657 CB ILE B 10 -5.165 -11.435 -0.223 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.797 -12.916 -0.316 1.00 0.41 C ATOM 659 CG2 ILE B 10 -6.356 -11.236 0.700 1.00 0.54 C ATOM 660 CD1 ILE B 10 -4.265 -13.486 0.981 1.00 1.11 C ATOM 0 H ILE B 10 -6.561 -12.591 -1.993 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.952 -9.883 -1.482 1.00 0.38 H new ATOM 0 HB ILE B 10 -4.309 -10.904 0.194 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.677 -13.483 -0.619 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -4.048 -13.048 -1.097 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -6.132 -11.658 1.679 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.563 -10.171 0.803 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -7.229 -11.736 0.280 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -4.024 -14.540 0.843 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -3.366 -12.944 1.275 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -5.021 -13.385 1.760 1.00 1.11 H new ATOM 672 N ASP B 11 -3.634 -11.739 -2.945 1.00 0.39 N ATOM 673 CA ASP B 11 -2.381 -11.673 -3.691 1.00 0.47 C ATOM 674 C ASP B 11 -2.406 -10.484 -4.641 1.00 0.48 C ATOM 675 O ASP B 11 -1.388 -9.826 -4.873 1.00 0.52 O ATOM 676 CB ASP B 11 -2.155 -12.968 -4.474 1.00 0.58 C ATOM 677 CG ASP B 11 -1.307 -13.966 -3.709 1.00 0.84 C ATOM 678 OD1 ASP B 11 -0.135 -13.649 -3.418 1.00 1.45 O ATOM 679 OD2 ASP B 11 -1.816 -15.064 -3.401 1.00 1.51 O ATOM 0 H ASP B 11 -4.067 -12.662 -2.923 1.00 0.39 H new ATOM 0 HA ASP B 11 -1.560 -11.548 -2.985 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -3.119 -13.420 -4.710 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.671 -12.736 -5.423 1.00 0.58 H new ATOM 684 N ASP B 12 -3.591 -10.199 -5.164 1.00 0.48 N ATOM 685 CA ASP B 12 -3.772 -9.075 -6.069 1.00 0.53 C ATOM 686 C ASP B 12 -3.581 -7.773 -5.306 1.00 0.49 C ATOM 687 O ASP B 12 -2.839 -6.887 -5.734 1.00 0.54 O ATOM 688 CB ASP B 12 -5.163 -9.115 -6.705 1.00 0.60 C ATOM 689 CG ASP B 12 -5.173 -9.852 -8.030 1.00 0.75 C ATOM 690 OD1 ASP B 12 -4.560 -10.938 -8.109 1.00 1.44 O ATOM 691 OD2 ASP B 12 -5.791 -9.344 -8.988 1.00 1.32 O ATOM 0 H ASP B 12 -4.441 -10.731 -4.976 1.00 0.48 H new ATOM 0 HA ASP B 12 -3.031 -9.139 -6.866 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -5.859 -9.597 -6.019 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.519 -8.096 -6.857 1.00 0.60 H new ATOM 696 N ILE B 13 -4.242 -7.674 -4.159 1.00 0.43 N ATOM 697 CA ILE B 13 -4.134 -6.493 -3.318 1.00 0.44 C ATOM 698 C ILE B 13 -2.687 -6.275 -2.895 1.00 0.42 C ATOM 699 O ILE B 13 -2.164 -5.171 -2.999 1.00 0.45 O ATOM 700 CB ILE B 13 -5.018 -6.610 -2.059 1.00 0.43 C ATOM 701 CG1 ILE B 13 -6.455 -6.964 -2.449 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.983 -5.313 -1.262 1.00 0.55 C ATOM 703 CD1 ILE B 13 -7.393 -7.072 -1.266 1.00 0.50 C ATOM 0 H ILE B 13 -4.858 -8.399 -3.792 1.00 0.43 H new ATOM 0 HA ILE B 13 -4.479 -5.643 -3.906 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.624 -7.409 -1.431 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.834 -6.206 -3.135 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -6.454 -7.911 -2.989 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.612 -5.413 -0.377 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.958 -5.101 -0.957 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -5.354 -4.496 -1.881 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -8.393 -7.325 -1.617 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -7.038 -7.850 -0.590 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -7.424 -6.119 -0.738 1.00 0.50 H new ATOM 715 N ASP B 14 -2.041 -7.342 -2.430 1.00 0.40 N ATOM 716 CA ASP B 14 -0.647 -7.273 -1.999 1.00 0.43 C ATOM 717 C ASP B 14 0.217 -6.580 -3.049 1.00 0.46 C ATOM 718 O ASP B 14 1.181 -5.889 -2.718 1.00 0.48 O ATOM 719 CB ASP B 14 -0.106 -8.679 -1.727 1.00 0.44 C ATOM 720 CG ASP B 14 0.776 -8.731 -0.495 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.341 -7.680 -0.125 1.00 1.13 O ATOM 722 OD2 ASP B 14 0.905 -9.822 0.098 1.00 1.32 O ATOM 0 H ASP B 14 -2.462 -8.267 -2.342 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.607 -6.689 -1.080 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.941 -9.369 -1.602 1.00 0.44 H new ATOM 0 HB3 ASP B 14 0.463 -9.020 -2.592 1.00 0.44 H new ATOM 727 N HIS B 15 -0.142 -6.761 -4.315 1.00 0.47 N ATOM 728 CA HIS B 15 0.592 -6.147 -5.410 1.00 0.52 C ATOM 729 C HIS B 15 0.276 -4.659 -5.489 1.00 0.53 C ATOM 730 O HIS B 15 1.092 -3.862 -5.950 1.00 0.56 O ATOM 731 CB HIS B 15 0.236 -6.824 -6.733 1.00 0.56 C ATOM 732 CG HIS B 15 1.201 -6.524 -7.838 1.00 0.76 C ATOM 733 ND1 HIS B 15 2.427 -5.930 -7.626 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.115 -6.741 -9.173 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.053 -5.792 -8.781 1.00 1.12 C ATOM 736 NE2 HIS B 15 2.280 -6.277 -9.734 1.00 1.19 N ATOM 0 H HIS B 15 -0.938 -7.329 -4.606 1.00 0.47 H new ATOM 0 HA HIS B 15 1.659 -6.273 -5.224 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.195 -7.902 -6.580 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.762 -6.507 -7.037 1.00 0.56 H new ATOM 0 HD2 HIS B 15 0.286 -7.194 -9.697 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.031 -5.356 -8.921 1.00 1.12 H new ATOM 0 HE2 HIS B 15 2.510 -6.303 -10.727 1.00 1.19 H new ATOM 745 N GLU B 16 -0.918 -4.296 -5.035 1.00 0.52 N ATOM 746 CA GLU B 16 -1.350 -2.908 -5.054 1.00 0.56 C ATOM 747 C GLU B 16 -0.866 -2.172 -3.810 1.00 0.57 C ATOM 748 O GLU B 16 -0.512 -0.996 -3.870 1.00 0.64 O ATOM 749 CB GLU B 16 -2.875 -2.832 -5.146 1.00 0.58 C ATOM 750 CG GLU B 16 -3.473 -3.805 -6.148 1.00 0.59 C ATOM 751 CD GLU B 16 -3.419 -3.284 -7.570 1.00 1.29 C ATOM 752 OE1 GLU B 16 -3.375 -2.048 -7.748 1.00 1.99 O ATOM 753 OE2 GLU B 16 -3.420 -4.110 -8.506 1.00 2.03 O ATOM 0 H GLU B 16 -1.603 -4.946 -4.649 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.915 -2.427 -5.930 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -3.300 -3.030 -4.162 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -3.164 -1.817 -5.420 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.938 -4.753 -6.092 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -4.510 -4.007 -5.878 1.00 0.59 H new ATOM 760 N ILE B 17 -0.847 -2.877 -2.685 1.00 0.53 N ATOM 761 CA ILE B 17 -0.405 -2.302 -1.422 1.00 0.57 C ATOM 762 C ILE B 17 1.056 -1.874 -1.508 1.00 0.57 C ATOM 763 O ILE B 17 1.469 -0.895 -0.886 1.00 0.61 O ATOM 764 CB ILE B 17 -0.565 -3.305 -0.262 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.971 -3.907 -0.265 1.00 0.58 C ATOM 766 CG2 ILE B 17 -0.279 -2.627 1.071 1.00 0.66 C ATOM 767 CD1 ILE B 17 -2.038 -5.291 0.343 1.00 1.06 C ATOM 0 H ILE B 17 -1.135 -3.854 -2.623 1.00 0.53 H new ATOM 0 HA ILE B 17 -1.032 -1.432 -1.227 1.00 0.57 H new ATOM 0 HB ILE B 17 0.155 -4.111 -0.401 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.642 -3.245 0.283 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -2.336 -3.952 -1.291 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.396 -3.349 1.879 1.00 0.66 H new ATOM 0 HG22 ILE B 17 0.741 -2.243 1.073 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.977 -1.802 1.217 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -3.065 -5.655 0.307 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -1.393 -5.967 -0.219 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.704 -5.250 1.380 1.00 1.06 H new ATOM 779 N ALA B 18 1.832 -2.621 -2.287 1.00 0.53 N ATOM 780 CA ALA B 18 3.249 -2.334 -2.463 1.00 0.55 C ATOM 781 C ALA B 18 3.462 -1.230 -3.492 1.00 0.55 C ATOM 782 O ALA B 18 4.352 -0.392 -3.343 1.00 0.57 O ATOM 783 CB ALA B 18 3.991 -3.597 -2.877 1.00 0.58 C ATOM 0 H ALA B 18 1.500 -3.433 -2.808 1.00 0.53 H new ATOM 0 HA ALA B 18 3.648 -1.985 -1.510 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.050 -3.371 -3.006 1.00 0.58 H new ATOM 0 HB2 ALA B 18 3.873 -4.358 -2.105 1.00 0.58 H new ATOM 0 HB3 ALA B 18 3.582 -3.968 -3.817 1.00 0.58 H new ATOM 789 N ASP B 19 2.639 -1.233 -4.537 1.00 0.55 N ATOM 790 CA ASP B 19 2.738 -0.230 -5.593 1.00 0.57 C ATOM 791 C ASP B 19 2.677 1.180 -5.013 1.00 0.55 C ATOM 792 O ASP B 19 3.444 2.059 -5.406 1.00 0.57 O ATOM 793 CB ASP B 19 1.617 -0.424 -6.615 1.00 0.61 C ATOM 794 CG ASP B 19 2.095 -0.228 -8.041 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.271 -0.539 -8.321 1.00 1.58 O ATOM 796 OD2 ASP B 19 1.291 0.237 -8.877 1.00 1.57 O ATOM 0 H ASP B 19 1.896 -1.918 -4.675 1.00 0.55 H new ATOM 0 HA ASP B 19 3.700 -0.356 -6.091 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.201 -1.426 -6.508 1.00 0.61 H new ATOM 0 HB3 ASP B 19 0.811 0.279 -6.405 1.00 0.61 H new ATOM 801 N LEU B 20 1.761 1.387 -4.072 1.00 0.52 N ATOM 802 CA LEU B 20 1.602 2.689 -3.436 1.00 0.52 C ATOM 803 C LEU B 20 2.787 3.001 -2.530 1.00 0.50 C ATOM 804 O LEU B 20 3.388 4.071 -2.626 1.00 0.50 O ATOM 805 CB LEU B 20 0.301 2.734 -2.632 1.00 0.57 C ATOM 806 CG LEU B 20 -0.920 2.133 -3.331 1.00 0.58 C ATOM 807 CD1 LEU B 20 -2.193 2.516 -2.594 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.990 2.583 -4.784 1.00 0.62 C ATOM 0 H LEU B 20 1.119 0.670 -3.734 1.00 0.52 H new ATOM 0 HA LEU B 20 1.560 3.445 -4.220 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.456 2.207 -1.691 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.082 3.773 -2.383 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.821 1.048 -3.317 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -3.053 2.081 -3.103 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -2.149 2.141 -1.572 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -2.292 3.601 -2.578 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.866 2.143 -5.259 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -1.062 3.670 -4.825 1.00 0.62 H new ATOM 0 HD23 LEU B 20 -0.091 2.259 -5.309 1.00 0.62 H new ATOM 820 N GLN B 21 3.118 2.060 -1.650 1.00 0.51 N ATOM 821 CA GLN B 21 4.232 2.236 -0.723 1.00 0.52 C ATOM 822 C GLN B 21 5.495 2.673 -1.460 1.00 0.51 C ATOM 823 O GLN B 21 6.260 3.502 -0.967 1.00 0.51 O ATOM 824 CB GLN B 21 4.498 0.938 0.042 1.00 0.56 C ATOM 825 CG GLN B 21 5.283 1.138 1.328 1.00 0.88 C ATOM 826 CD GLN B 21 5.141 -0.028 2.286 1.00 1.31 C ATOM 827 OE1 GLN B 21 4.836 -1.148 1.877 1.00 1.98 O ATOM 828 NE2 GLN B 21 5.359 0.231 3.569 1.00 1.93 N ATOM 0 H GLN B 21 2.631 1.168 -1.559 1.00 0.51 H new ATOM 0 HA GLN B 21 3.959 3.018 -0.015 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.545 0.464 0.278 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.045 0.251 -0.604 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.337 1.279 1.088 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.943 2.050 1.819 1.00 0.88 H new ATOM 0 HE21 GLN B 21 5.610 1.175 3.863 1.00 1.93 H new ATOM 0 HE22 GLN B 21 5.276 -0.514 4.261 1.00 1.93 H new ATOM 837 N ALA B 22 5.704 2.112 -2.646 1.00 0.52 N ATOM 838 CA ALA B 22 6.869 2.448 -3.454 1.00 0.55 C ATOM 839 C ALA B 22 6.756 3.864 -4.006 1.00 0.54 C ATOM 840 O ALA B 22 7.761 4.543 -4.215 1.00 0.62 O ATOM 841 CB ALA B 22 7.031 1.447 -4.589 1.00 0.60 C ATOM 0 H ALA B 22 5.082 1.423 -3.068 1.00 0.52 H new ATOM 0 HA ALA B 22 7.752 2.401 -2.817 1.00 0.55 H new ATOM 0 HB1 ALA B 22 7.905 1.710 -5.184 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.161 0.447 -4.176 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.143 1.466 -5.221 1.00 0.60 H new ATOM 847 N LYS B 23 5.523 4.303 -4.240 1.00 0.54 N ATOM 848 CA LYS B 23 5.271 5.638 -4.767 1.00 0.55 C ATOM 849 C LYS B 23 5.617 6.707 -3.734 1.00 0.49 C ATOM 850 O LYS B 23 6.060 7.801 -4.082 1.00 0.55 O ATOM 851 CB LYS B 23 3.805 5.771 -5.184 1.00 0.59 C ATOM 852 CG LYS B 23 3.621 6.261 -6.611 1.00 0.69 C ATOM 853 CD LYS B 23 3.777 5.127 -7.612 1.00 0.76 C ATOM 854 CE LYS B 23 2.433 4.526 -7.987 1.00 0.96 C ATOM 855 NZ LYS B 23 2.545 3.589 -9.140 1.00 1.43 N ATOM 0 H LYS B 23 4.682 3.751 -4.072 1.00 0.54 H new ATOM 0 HA LYS B 23 5.907 5.785 -5.640 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.316 4.803 -5.075 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.304 6.460 -4.504 1.00 0.59 H new ATOM 0 HG2 LYS B 23 2.634 6.710 -6.719 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.351 7.041 -6.826 1.00 0.69 H new ATOM 0 HD2 LYS B 23 4.274 5.498 -8.509 1.00 0.76 H new ATOM 0 HD3 LYS B 23 4.418 4.353 -7.189 1.00 0.76 H new ATOM 0 HE2 LYS B 23 2.020 3.997 -7.128 1.00 0.96 H new ATOM 0 HE3 LYS B 23 1.735 5.325 -8.235 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 1.607 3.201 -9.364 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 2.915 4.099 -9.967 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 3.191 2.812 -8.894 1.00 1.43 H new ATOM 869 N ARG B 24 5.408 6.385 -2.463 1.00 0.45 N ATOM 870 CA ARG B 24 5.695 7.321 -1.381 1.00 0.47 C ATOM 871 C ARG B 24 7.199 7.488 -1.178 1.00 0.52 C ATOM 872 O ARG B 24 7.684 8.597 -0.962 1.00 0.60 O ATOM 873 CB ARG B 24 5.047 6.838 -0.081 1.00 0.55 C ATOM 874 CG ARG B 24 3.833 7.652 0.330 1.00 1.05 C ATOM 875 CD ARG B 24 3.614 7.611 1.834 1.00 1.09 C ATOM 876 NE ARG B 24 3.622 8.948 2.425 1.00 1.29 N ATOM 877 CZ ARG B 24 4.005 9.209 3.673 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.403 8.228 4.475 1.00 2.28 N ATOM 879 NH2 ARG B 24 3.987 10.456 4.124 1.00 2.12 N ATOM 0 H ARG B 24 5.041 5.484 -2.156 1.00 0.45 H new ATOM 0 HA ARG B 24 5.278 8.290 -1.656 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.753 5.795 -0.197 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.786 6.874 0.719 1.00 0.55 H new ATOM 0 HG2 ARG B 24 3.962 8.686 0.009 1.00 1.05 H new ATOM 0 HG3 ARG B 24 2.948 7.268 -0.178 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.662 7.125 2.049 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.393 7.005 2.297 1.00 1.09 H new ATOM 0 HE ARG B 24 3.315 9.729 1.845 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.417 7.266 4.136 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.695 8.437 5.430 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.680 11.214 3.515 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.280 10.657 5.080 1.00 2.12 H new ATOM 893 N THR B 25 7.928 6.379 -1.240 1.00 0.52 N ATOM 894 CA THR B 25 9.374 6.399 -1.052 1.00 0.60 C ATOM 895 C THR B 25 10.070 7.186 -2.155 1.00 0.61 C ATOM 896 O THR B 25 10.802 8.138 -1.883 1.00 0.67 O ATOM 897 CB THR B 25 9.925 4.976 -1.012 1.00 0.64 C ATOM 898 OG1 THR B 25 8.900 4.048 -0.707 1.00 0.70 O ATOM 899 CG2 THR B 25 11.031 4.791 0.004 1.00 0.75 C ATOM 0 H THR B 25 7.540 5.453 -1.419 1.00 0.52 H new ATOM 0 HA THR B 25 9.574 6.893 -0.101 1.00 0.60 H new ATOM 0 HB THR B 25 10.334 4.797 -2.006 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.274 3.142 -0.688 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.377 3.758 -0.019 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.860 5.457 -0.235 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.653 5.025 0.999 1.00 0.75 H new ATOM 907 N ARG B 26 9.844 6.783 -3.403 1.00 0.61 N ATOM 908 CA ARG B 26 10.460 7.455 -4.544 1.00 0.68 C ATOM 909 C ARG B 26 10.268 8.963 -4.438 1.00 0.64 C ATOM 910 O ARG B 26 11.192 9.741 -4.689 1.00 0.71 O ATOM 911 CB ARG B 26 9.875 6.933 -5.859 1.00 0.72 C ATOM 912 CG ARG B 26 8.404 7.264 -6.051 1.00 0.67 C ATOM 913 CD ARG B 26 8.216 8.626 -6.702 1.00 1.10 C ATOM 914 NE ARG B 26 7.353 8.556 -7.878 1.00 1.56 N ATOM 915 CZ ARG B 26 7.754 8.110 -9.067 1.00 2.14 C ATOM 916 NH1 ARG B 26 9.002 7.696 -9.242 1.00 2.60 N ATOM 917 NH2 ARG B 26 6.904 8.079 -10.084 1.00 2.89 N ATOM 0 H ARG B 26 9.241 5.998 -3.649 1.00 0.61 H new ATOM 0 HA ARG B 26 11.528 7.238 -4.535 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.443 7.351 -6.690 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.002 5.851 -5.898 1.00 0.72 H new ATOM 0 HG2 ARG B 26 7.936 6.497 -6.668 1.00 0.67 H new ATOM 0 HG3 ARG B 26 7.898 7.249 -5.086 1.00 0.67 H new ATOM 0 HD2 ARG B 26 7.786 9.318 -5.978 1.00 1.10 H new ATOM 0 HD3 ARG B 26 9.188 9.028 -6.989 1.00 1.10 H new ATOM 0 HE ARG B 26 6.386 8.867 -7.783 1.00 1.56 H new ATOM 0 HH11 ARG B 26 9.661 7.718 -8.463 1.00 2.60 H new ATOM 0 HH12 ARG B 26 9.303 7.355 -10.155 1.00 2.60 H new ATOM 0 HH21 ARG B 26 5.943 8.397 -9.956 1.00 2.89 H new ATOM 0 HH22 ARG B 26 7.211 7.737 -10.995 1.00 2.89 H new ATOM 931 N LEU B 27 9.069 9.368 -4.039 1.00 0.57 N ATOM 932 CA LEU B 27 8.768 10.781 -3.875 1.00 0.55 C ATOM 933 C LEU B 27 9.652 11.373 -2.787 1.00 0.56 C ATOM 934 O LEU B 27 10.146 12.492 -2.915 1.00 0.61 O ATOM 935 CB LEU B 27 7.291 10.984 -3.529 1.00 0.51 C ATOM 936 CG LEU B 27 6.395 11.369 -4.713 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.372 10.277 -4.989 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.702 12.703 -4.457 1.00 1.34 C ATOM 0 H LEU B 27 8.294 8.740 -3.824 1.00 0.57 H new ATOM 0 HA LEU B 27 8.969 11.293 -4.816 1.00 0.55 H new ATOM 0 HB2 LEU B 27 6.907 10.065 -3.086 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.215 11.760 -2.768 1.00 0.51 H new ATOM 0 HG LEU B 27 7.026 11.478 -5.595 1.00 0.60 H new ATOM 0 HD11 LEU B 27 4.746 10.569 -5.832 1.00 1.38 H new ATOM 0 HD12 LEU B 27 5.888 9.346 -5.225 1.00 1.38 H new ATOM 0 HD13 LEU B 27 4.748 10.132 -4.107 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.072 12.955 -5.310 1.00 1.34 H new ATOM 0 HD22 LEU B 27 5.086 12.627 -3.561 1.00 1.34 H new ATOM 0 HD23 LEU B 27 6.452 13.482 -4.317 1.00 1.34 H new ATOM 950 N VAL B 28 9.864 10.603 -1.721 1.00 0.57 N ATOM 951 CA VAL B 28 10.706 11.050 -0.620 1.00 0.63 C ATOM 952 C VAL B 28 12.133 11.254 -1.101 1.00 0.73 C ATOM 953 O VAL B 28 12.769 12.262 -0.794 1.00 0.79 O ATOM 954 CB VAL B 28 10.710 10.042 0.543 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.477 10.599 1.732 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.286 9.673 0.940 1.00 0.63 C ATOM 0 H VAL B 28 9.465 9.672 -1.599 1.00 0.57 H new ATOM 0 HA VAL B 28 10.292 11.992 -0.259 1.00 0.63 H new ATOM 0 HB VAL B 28 11.214 9.135 0.209 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.468 9.872 2.544 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.507 10.802 1.438 1.00 0.77 H new ATOM 0 HG13 VAL B 28 11.007 11.523 2.068 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.311 8.959 1.764 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.752 10.570 1.253 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.775 9.225 0.088 1.00 0.63 H new ATOM 966 N GLN B 29 12.627 10.291 -1.876 1.00 0.80 N ATOM 967 CA GLN B 29 13.975 10.365 -2.422 1.00 0.92 C ATOM 968 C GLN B 29 14.182 11.704 -3.121 1.00 0.94 C ATOM 969 O GLN B 29 15.295 12.226 -3.179 1.00 1.02 O ATOM 970 CB GLN B 29 14.218 9.216 -3.402 1.00 1.05 C ATOM 971 CG GLN B 29 13.973 7.842 -2.800 1.00 1.34 C ATOM 972 CD GLN B 29 15.260 7.105 -2.484 1.00 1.63 C ATOM 973 OE1 GLN B 29 15.883 6.513 -3.366 1.00 2.33 O ATOM 974 NE2 GLN B 29 15.666 7.138 -1.220 1.00 1.99 N ATOM 0 H GLN B 29 12.112 9.451 -2.139 1.00 0.80 H new ATOM 0 HA GLN B 29 14.689 10.279 -1.603 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.569 9.345 -4.268 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.245 9.268 -3.762 1.00 1.05 H new ATOM 0 HG2 GLN B 29 13.387 7.949 -1.887 1.00 1.34 H new ATOM 0 HG3 GLN B 29 13.379 7.247 -3.493 1.00 1.34 H new ATOM 0 HE21 GLN B 29 15.119 7.641 -0.521 1.00 1.99 H new ATOM 0 HE22 GLN B 29 16.525 6.661 -0.948 1.00 1.99 H new ATOM 983 N GLN B 30 13.089 12.258 -3.642 1.00 0.93 N ATOM 984 CA GLN B 30 13.134 13.541 -4.325 1.00 1.05 C ATOM 985 C GLN B 30 13.213 14.684 -3.316 1.00 1.03 C ATOM 986 O GLN B 30 13.797 15.730 -3.595 1.00 1.16 O ATOM 987 CB GLN B 30 11.899 13.714 -5.211 1.00 1.14 C ATOM 988 CG GLN B 30 12.149 14.567 -6.444 1.00 1.56 C ATOM 989 CD GLN B 30 11.288 14.156 -7.622 1.00 1.85 C ATOM 990 OE1 GLN B 30 11.752 13.470 -8.534 1.00 2.32 O ATOM 991 NE2 GLN B 30 10.028 14.572 -7.609 1.00 2.39 N ATOM 0 H GLN B 30 12.162 11.835 -3.602 1.00 0.93 H new ATOM 0 HA GLN B 30 14.026 13.564 -4.951 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.547 12.731 -5.525 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.101 14.166 -4.623 1.00 1.14 H new ATOM 0 HG2 GLN B 30 11.954 15.612 -6.204 1.00 1.56 H new ATOM 0 HG3 GLN B 30 13.200 14.495 -6.724 1.00 1.56 H new ATOM 0 HE21 GLN B 30 9.686 15.139 -6.833 1.00 2.39 H new ATOM 0 HE22 GLN B 30 9.401 14.325 -8.375 1.00 2.39 H new ATOM 1000 N HIS B 31 12.623 14.475 -2.139 1.00 0.92 N ATOM 1001 CA HIS B 31 12.636 15.493 -1.091 1.00 1.01 C ATOM 1002 C HIS B 31 12.891 14.867 0.281 1.00 1.11 C ATOM 1003 O HIS B 31 12.065 14.977 1.188 1.00 1.33 O ATOM 1004 CB HIS B 31 11.315 16.270 -1.078 1.00 1.26 C ATOM 1005 CG HIS B 31 10.134 15.445 -0.669 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.583 14.475 -1.474 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.396 15.451 0.467 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.557 13.920 -0.854 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.423 14.493 0.327 1.00 3.18 N ATOM 0 H HIS B 31 12.133 13.616 -1.889 1.00 0.92 H new ATOM 0 HA HIS B 31 13.449 16.185 -1.309 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.409 17.116 -0.398 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.134 16.679 -2.072 1.00 1.26 H new ATOM 0 HD1 HIS B 31 9.915 14.223 -2.405 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.546 16.091 1.324 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.933 13.131 -1.247 1.00 2.71 H new