USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=4 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 Set 1.1: A 21 GLN : amide:sc= 0 X(o=0.23,f=-0.026) USER MOD Set 1.2: A 25 THR OG1 : rot 76:sc= 0.228 USER MOD Single : A 8 GLN : amide:sc= -0.0959 K(o=-0.096,f=-0.96) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.119 K(o=-0.12,f=-0.95) USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00753) USER MOD Single : B 8 GLN : amide:sc= -0.0246 K(o=-0.025,f=-1.6!) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.0947 X(o=-0.095,f=-0.54) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=-0.0052) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.213 USER MOD Single : B 29 GLN : amide:sc= -0.273 X(o=-0.27,f=-0.055) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : B 31 HIS : no HE2:sc= -4.07 K(o=-4.1,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.811 17.095 -0.559 1.00 0.66 N ATOM 72 CA GLU A 7 5.462 16.549 0.747 1.00 0.63 C ATOM 73 C GLU A 7 3.969 16.244 0.828 1.00 0.59 C ATOM 74 O GLU A 7 3.552 15.313 1.516 1.00 0.56 O ATOM 75 CB GLU A 7 5.858 17.528 1.854 1.00 0.76 C ATOM 76 CG GLU A 7 5.479 17.058 3.250 1.00 0.78 C ATOM 77 CD GLU A 7 4.220 17.724 3.769 1.00 1.41 C ATOM 78 OE1 GLU A 7 3.393 18.159 2.938 1.00 1.96 O ATOM 79 OE2 GLU A 7 4.059 17.809 5.004 1.00 2.15 O ATOM 0 HA GLU A 7 6.011 15.617 0.883 1.00 0.63 H new ATOM 0 HB2 GLU A 7 6.935 17.691 1.815 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.383 18.490 1.663 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.336 15.978 3.239 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.302 17.263 3.934 1.00 0.78 H new ATOM 86 N GLN A 8 3.168 17.033 0.122 1.00 0.64 N ATOM 87 CA GLN A 8 1.724 16.841 0.115 1.00 0.64 C ATOM 88 C GLN A 8 1.343 15.687 -0.805 1.00 0.58 C ATOM 89 O GLN A 8 0.398 14.946 -0.533 1.00 0.60 O ATOM 90 CB GLN A 8 1.017 18.120 -0.334 1.00 0.74 C ATOM 91 CG GLN A 8 -0.472 18.131 -0.031 1.00 1.08 C ATOM 92 CD GLN A 8 -0.768 18.403 1.431 1.00 1.55 C ATOM 93 OE1 GLN A 8 -0.561 17.544 2.289 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.253 19.604 1.723 1.00 2.21 N ATOM 0 H GLN A 8 3.494 17.811 -0.452 1.00 0.64 H new ATOM 0 HA GLN A 8 1.407 16.601 1.130 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.485 18.974 0.155 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.162 18.248 -1.407 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.958 18.890 -0.644 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.903 17.170 -0.313 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -1.409 20.285 0.980 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.470 19.845 2.690 1.00 2.21 H new ATOM 103 N LYS A 9 2.089 15.542 -1.894 1.00 0.56 N ATOM 104 CA LYS A 9 1.835 14.479 -2.858 1.00 0.54 C ATOM 105 C LYS A 9 1.968 13.110 -2.201 1.00 0.47 C ATOM 106 O LYS A 9 1.195 12.196 -2.490 1.00 0.52 O ATOM 107 CB LYS A 9 2.802 14.592 -4.039 1.00 0.59 C ATOM 108 CG LYS A 9 2.203 15.283 -5.251 1.00 0.86 C ATOM 109 CD LYS A 9 3.240 15.492 -6.343 1.00 1.16 C ATOM 110 CE LYS A 9 3.651 14.174 -6.981 1.00 1.65 C ATOM 111 NZ LYS A 9 2.933 13.931 -8.263 1.00 2.42 N ATOM 0 H LYS A 9 2.875 16.148 -2.131 1.00 0.56 H new ATOM 0 HA LYS A 9 0.814 14.587 -3.225 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.689 15.140 -3.720 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.130 13.593 -4.326 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.378 14.686 -5.641 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.787 16.246 -4.954 1.00 0.86 H new ATOM 0 HD2 LYS A 9 2.837 16.157 -7.107 1.00 1.16 H new ATOM 0 HD3 LYS A 9 4.118 15.984 -5.923 1.00 1.16 H new ATOM 0 HE2 LYS A 9 4.726 14.178 -7.162 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.447 13.356 -6.290 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 3.241 13.023 -8.666 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 1.908 13.902 -8.087 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 3.148 14.698 -8.932 1.00 2.42 H new ATOM 125 N ILE A 10 2.950 12.974 -1.317 1.00 0.42 N ATOM 126 CA ILE A 10 3.175 11.713 -0.625 1.00 0.38 C ATOM 127 C ILE A 10 2.073 11.433 0.388 1.00 0.38 C ATOM 128 O ILE A 10 1.585 10.310 0.485 1.00 0.38 O ATOM 129 CB ILE A 10 4.530 11.679 0.101 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.728 12.930 0.958 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.665 11.528 -0.897 1.00 0.46 C ATOM 132 CD1 ILE A 10 5.915 12.838 1.891 1.00 0.95 C ATOM 0 H ILE A 10 3.600 13.719 -1.064 1.00 0.42 H new ATOM 0 HA ILE A 10 3.171 10.943 -1.397 1.00 0.38 H new ATOM 0 HB ILE A 10 4.535 10.814 0.765 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.855 13.793 0.304 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.827 13.105 1.545 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.616 11.506 -0.365 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.539 10.600 -1.454 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.656 12.370 -1.589 1.00 0.46 H new ATOM 0 HD11 ILE A 10 5.996 13.759 2.468 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.780 11.995 2.569 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.825 12.693 1.309 1.00 0.95 H new ATOM 144 N ASP A 11 1.679 12.458 1.140 1.00 0.41 N ATOM 145 CA ASP A 11 0.626 12.304 2.140 1.00 0.46 C ATOM 146 C ASP A 11 -0.585 11.620 1.522 1.00 0.46 C ATOM 147 O ASP A 11 -1.277 10.831 2.170 1.00 0.50 O ATOM 148 CB ASP A 11 0.227 13.666 2.709 1.00 0.54 C ATOM 149 CG ASP A 11 -0.418 13.556 4.078 1.00 0.75 C ATOM 150 OD1 ASP A 11 -1.544 13.023 4.161 1.00 1.48 O ATOM 151 OD2 ASP A 11 0.205 14.001 5.064 1.00 1.32 O ATOM 0 H ASP A 11 2.070 13.398 1.077 1.00 0.41 H new ATOM 0 HA ASP A 11 1.006 11.685 2.953 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.110 14.301 2.777 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.465 14.155 2.023 1.00 0.54 H new ATOM 156 N ASP A 12 -0.814 11.911 0.248 1.00 0.46 N ATOM 157 CA ASP A 12 -1.923 11.314 -0.479 1.00 0.51 C ATOM 158 C ASP A 12 -1.660 9.831 -0.672 1.00 0.48 C ATOM 159 O ASP A 12 -2.523 8.990 -0.415 1.00 0.52 O ATOM 160 CB ASP A 12 -2.107 11.999 -1.835 1.00 0.56 C ATOM 161 CG ASP A 12 -3.561 12.052 -2.263 1.00 0.70 C ATOM 162 OD1 ASP A 12 -4.414 12.403 -1.421 1.00 1.41 O ATOM 163 OD2 ASP A 12 -3.845 11.744 -3.439 1.00 1.28 O ATOM 0 H ASP A 12 -0.246 12.556 -0.301 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.839 11.447 0.097 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.709 13.012 -1.784 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -1.528 11.467 -2.590 1.00 0.56 H new ATOM 168 N ILE A 13 -0.447 9.517 -1.110 1.00 0.43 N ATOM 169 CA ILE A 13 -0.049 8.138 -1.322 1.00 0.44 C ATOM 170 C ILE A 13 -0.136 7.353 -0.021 1.00 0.44 C ATOM 171 O ILE A 13 -0.712 6.272 0.019 1.00 0.47 O ATOM 172 CB ILE A 13 1.387 8.043 -1.873 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.553 8.964 -3.084 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.722 6.603 -2.240 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.899 8.836 -3.765 1.00 0.47 C ATOM 0 H ILE A 13 0.277 10.203 -1.325 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.734 7.713 -2.056 1.00 0.44 H new ATOM 0 HB ILE A 13 2.081 8.367 -1.097 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.767 8.744 -3.807 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.413 9.997 -2.766 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.740 6.554 -2.627 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.640 5.973 -1.354 1.00 0.48 H new ATOM 0 HG23 ILE A 13 1.026 6.250 -3.001 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.944 9.518 -4.614 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.690 9.085 -3.057 1.00 0.47 H new ATOM 0 HD13 ILE A 13 3.034 7.813 -4.115 1.00 0.47 H new ATOM 187 N ASP A 14 0.432 7.912 1.046 1.00 0.43 N ATOM 188 CA ASP A 14 0.413 7.264 2.355 1.00 0.47 C ATOM 189 C ASP A 14 -0.991 6.789 2.713 1.00 0.51 C ATOM 190 O ASP A 14 -1.162 5.764 3.374 1.00 0.55 O ATOM 191 CB ASP A 14 0.924 8.226 3.429 1.00 0.49 C ATOM 192 CG ASP A 14 1.716 7.517 4.511 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.180 6.384 4.261 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.871 8.094 5.609 1.00 1.26 O ATOM 0 H ASP A 14 0.911 8.812 1.029 1.00 0.43 H new ATOM 0 HA ASP A 14 1.069 6.394 2.308 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.551 8.987 2.963 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.078 8.743 3.882 1.00 0.49 H new ATOM 199 N HIS A 15 -1.995 7.534 2.263 1.00 0.51 N ATOM 200 CA HIS A 15 -3.381 7.179 2.529 1.00 0.56 C ATOM 201 C HIS A 15 -3.802 5.999 1.663 1.00 0.57 C ATOM 202 O HIS A 15 -4.679 5.220 2.035 1.00 0.62 O ATOM 203 CB HIS A 15 -4.295 8.373 2.259 1.00 0.59 C ATOM 204 CG HIS A 15 -5.653 8.239 2.875 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.026 7.158 3.647 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.732 9.056 2.829 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.275 7.317 4.049 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.725 8.461 3.568 1.00 1.11 N ATOM 0 H HIS A 15 -1.874 8.385 1.714 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.469 6.896 3.578 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.820 9.277 2.640 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.405 8.500 1.182 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.799 10.000 2.308 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.833 6.628 4.666 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.659 8.841 3.721 1.00 1.11 H new ATOM 217 N GLU A 16 -3.165 5.878 0.504 1.00 0.54 N ATOM 218 CA GLU A 16 -3.468 4.800 -0.424 1.00 0.57 C ATOM 219 C GLU A 16 -2.673 3.544 -0.082 1.00 0.57 C ATOM 220 O GLU A 16 -3.179 2.429 -0.191 1.00 0.63 O ATOM 221 CB GLU A 16 -3.163 5.240 -1.858 1.00 0.56 C ATOM 222 CG GLU A 16 -3.635 6.650 -2.175 1.00 0.57 C ATOM 223 CD GLU A 16 -5.098 6.700 -2.571 1.00 1.30 C ATOM 224 OE1 GLU A 16 -5.959 6.487 -1.693 1.00 2.07 O ATOM 225 OE2 GLU A 16 -5.381 6.953 -3.762 1.00 1.99 O ATOM 0 H GLU A 16 -2.435 6.515 0.186 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.529 4.566 -0.339 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.088 5.179 -2.027 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.635 4.543 -2.551 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.476 7.287 -1.305 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.029 7.059 -2.984 1.00 0.57 H new ATOM 232 N ILE A 17 -1.428 3.736 0.334 1.00 0.54 N ATOM 233 CA ILE A 17 -0.554 2.627 0.694 1.00 0.57 C ATOM 234 C ILE A 17 -1.137 1.835 1.858 1.00 0.59 C ATOM 235 O ILE A 17 -0.954 0.622 1.957 1.00 0.62 O ATOM 236 CB ILE A 17 0.853 3.124 1.085 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.384 4.106 0.040 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.807 1.950 1.243 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.356 5.118 0.604 1.00 0.94 C ATOM 0 H ILE A 17 -0.998 4.656 0.431 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.474 1.985 -0.183 1.00 0.57 H new ATOM 0 HB ILE A 17 0.781 3.643 2.041 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.875 3.547 -0.756 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.544 4.633 -0.412 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.795 2.319 1.519 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.438 1.283 2.022 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.873 1.405 0.301 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.692 5.782 -0.192 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.863 5.703 1.381 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.215 4.599 1.031 1.00 0.94 H new ATOM 251 N ALA A 18 -1.841 2.537 2.740 1.00 0.58 N ATOM 252 CA ALA A 18 -2.456 1.913 3.904 1.00 0.61 C ATOM 253 C ALA A 18 -3.770 1.236 3.534 1.00 0.62 C ATOM 254 O ALA A 18 -4.074 0.145 4.017 1.00 0.66 O ATOM 255 CB ALA A 18 -2.679 2.950 4.997 1.00 0.65 C ATOM 0 H ALA A 18 -2.000 3.542 2.669 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.779 1.145 4.278 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.139 2.473 5.862 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.722 3.384 5.288 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.336 3.736 4.624 1.00 0.65 H new ATOM 261 N ASP A 19 -4.546 1.889 2.675 1.00 0.61 N ATOM 262 CA ASP A 19 -5.830 1.348 2.241 1.00 0.64 C ATOM 263 C ASP A 19 -5.663 -0.054 1.662 1.00 0.61 C ATOM 264 O ASP A 19 -6.443 -0.958 1.964 1.00 0.66 O ATOM 265 CB ASP A 19 -6.468 2.269 1.200 1.00 0.66 C ATOM 266 CG ASP A 19 -7.371 3.312 1.828 1.00 1.09 C ATOM 267 OD1 ASP A 19 -7.212 3.586 3.036 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.239 3.856 1.112 1.00 1.64 O ATOM 0 H ASP A 19 -4.309 2.793 2.266 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.483 1.286 3.112 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.684 2.767 0.630 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -7.044 1.671 0.494 1.00 0.66 H new ATOM 273 N LEU A 20 -4.642 -0.228 0.827 1.00 0.56 N ATOM 274 CA LEU A 20 -4.373 -1.519 0.207 1.00 0.54 C ATOM 275 C LEU A 20 -3.962 -2.553 1.249 1.00 0.52 C ATOM 276 O LEU A 20 -4.534 -3.641 1.316 1.00 0.50 O ATOM 277 CB LEU A 20 -3.278 -1.384 -0.854 1.00 0.58 C ATOM 278 CG LEU A 20 -3.473 -0.243 -1.857 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.599 -0.459 -3.081 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.935 -0.120 -2.264 1.00 0.62 C ATOM 0 H LEU A 20 -3.988 0.510 0.565 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.292 -1.859 -0.271 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.322 -1.242 -0.350 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.212 -2.322 -1.405 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.175 0.688 -1.374 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.749 0.360 -3.784 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.552 -0.491 -2.779 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.868 -1.401 -3.559 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.047 0.697 -2.977 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.264 -1.051 -2.725 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.542 0.082 -1.382 1.00 0.62 H new ATOM 292 N GLN A 21 -2.962 -2.209 2.056 1.00 0.54 N ATOM 293 CA GLN A 21 -2.468 -3.111 3.092 1.00 0.55 C ATOM 294 C GLN A 21 -3.612 -3.673 3.931 1.00 0.53 C ATOM 295 O GLN A 21 -3.599 -4.843 4.311 1.00 0.53 O ATOM 296 CB GLN A 21 -1.465 -2.385 3.994 1.00 0.60 C ATOM 297 CG GLN A 21 -0.221 -3.201 4.300 1.00 0.87 C ATOM 298 CD GLN A 21 -0.267 -3.841 5.674 1.00 1.25 C ATOM 299 OE1 GLN A 21 0.258 -3.293 6.644 1.00 1.99 O ATOM 300 NE2 GLN A 21 -0.896 -5.006 5.764 1.00 1.74 N ATOM 0 H GLN A 21 -2.478 -1.312 2.012 1.00 0.54 H new ATOM 0 HA GLN A 21 -1.969 -3.944 2.598 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.168 -1.451 3.516 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -1.956 -2.121 4.931 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.106 -3.978 3.545 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.657 -2.558 4.232 1.00 0.87 H new ATOM 0 HE21 GLN A 21 -1.317 -5.424 4.934 1.00 1.74 H new ATOM 0 HE22 GLN A 21 -0.959 -5.484 6.663 1.00 1.74 H new ATOM 309 N ALA A 22 -4.600 -2.833 4.212 1.00 0.55 N ATOM 310 CA ALA A 22 -5.752 -3.248 5.003 1.00 0.57 C ATOM 311 C ALA A 22 -6.543 -4.333 4.284 1.00 0.55 C ATOM 312 O ALA A 22 -6.925 -5.338 4.883 1.00 0.65 O ATOM 313 CB ALA A 22 -6.644 -2.054 5.307 1.00 0.65 C ATOM 0 H ALA A 22 -4.627 -1.861 3.904 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.388 -3.661 5.944 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.500 -2.380 5.898 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.078 -1.310 5.868 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -6.995 -1.615 4.373 1.00 0.65 H new ATOM 319 N LYS A 23 -6.785 -4.122 2.996 1.00 0.53 N ATOM 320 CA LYS A 23 -7.533 -5.079 2.188 1.00 0.55 C ATOM 321 C LYS A 23 -6.855 -6.445 2.189 1.00 0.50 C ATOM 322 O LYS A 23 -7.523 -7.479 2.148 1.00 0.57 O ATOM 323 CB LYS A 23 -7.670 -4.568 0.753 1.00 0.61 C ATOM 324 CG LYS A 23 -8.353 -3.213 0.650 1.00 0.70 C ATOM 325 CD LYS A 23 -7.756 -2.370 -0.467 1.00 0.79 C ATOM 326 CE LYS A 23 -8.831 -1.820 -1.390 1.00 0.96 C ATOM 327 NZ LYS A 23 -9.737 -0.872 -0.685 1.00 1.53 N ATOM 0 H LYS A 23 -6.474 -3.295 2.487 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.525 -5.187 2.627 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.679 -4.501 0.304 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.235 -5.295 0.170 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.419 -3.355 0.470 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -8.257 -2.683 1.598 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -7.188 -1.545 -0.037 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.055 -2.973 -1.044 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.361 -1.314 -2.233 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.415 -2.645 -1.799 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.424 -0.481 -1.361 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.243 -1.374 0.072 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -9.177 -0.098 -0.273 1.00 1.53 H new ATOM 341 N ARG A 24 -5.527 -6.444 2.230 1.00 0.46 N ATOM 342 CA ARG A 24 -4.763 -7.687 2.231 1.00 0.50 C ATOM 343 C ARG A 24 -4.865 -8.393 3.580 1.00 0.52 C ATOM 344 O ARG A 24 -5.036 -9.609 3.642 1.00 0.60 O ATOM 345 CB ARG A 24 -3.296 -7.406 1.900 1.00 0.61 C ATOM 346 CG ARG A 24 -2.425 -8.653 1.889 1.00 1.15 C ATOM 347 CD ARG A 24 -1.479 -8.664 0.699 1.00 1.41 C ATOM 348 NE ARG A 24 -1.337 -10.000 0.126 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.640 -10.981 0.696 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.025 -10.780 1.855 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.560 -12.166 0.107 1.00 2.74 N ATOM 0 H ARG A 24 -4.958 -5.598 2.263 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.184 -8.342 1.468 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.238 -6.924 0.924 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.897 -6.700 2.628 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -1.849 -8.703 2.813 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.058 -9.540 1.859 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.849 -7.979 -0.064 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -0.501 -8.297 1.010 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.799 -10.193 -0.763 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.085 -9.871 2.313 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.508 -11.535 2.287 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.032 -12.326 -0.783 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -0.026 -12.918 0.544 1.00 2.74 H new ATOM 365 N THR A 25 -4.756 -7.622 4.657 1.00 0.53 N ATOM 366 CA THR A 25 -4.831 -8.176 6.005 1.00 0.60 C ATOM 367 C THR A 25 -6.208 -8.765 6.285 1.00 0.59 C ATOM 368 O THR A 25 -6.330 -9.938 6.639 1.00 0.67 O ATOM 369 CB THR A 25 -4.518 -7.097 7.039 1.00 0.66 C ATOM 370 OG1 THR A 25 -3.736 -6.064 6.467 1.00 0.77 O ATOM 371 CG2 THR A 25 -3.775 -7.624 8.246 1.00 0.81 C ATOM 0 H THR A 25 -4.616 -6.612 4.623 1.00 0.53 H new ATOM 0 HA THR A 25 -4.092 -8.974 6.077 1.00 0.60 H new ATOM 0 HB THR A 25 -5.487 -6.720 7.366 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.306 -5.491 5.913 1.00 0.77 H new ATOM 0 HG21 THR A 25 -3.584 -6.806 8.941 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.377 -8.387 8.740 1.00 0.81 H new ATOM 0 HG23 THR A 25 -2.827 -8.059 7.929 1.00 0.81 H new ATOM 379 N ARG A 26 -7.245 -7.945 6.131 1.00 0.56 N ATOM 380 CA ARG A 26 -8.612 -8.392 6.374 1.00 0.61 C ATOM 381 C ARG A 26 -8.884 -9.703 5.647 1.00 0.58 C ATOM 382 O ARG A 26 -9.503 -10.618 6.194 1.00 0.65 O ATOM 383 CB ARG A 26 -9.614 -7.322 5.933 1.00 0.64 C ATOM 384 CG ARG A 26 -9.284 -6.687 4.591 1.00 0.59 C ATOM 385 CD ARG A 26 -10.418 -6.856 3.590 1.00 1.02 C ATOM 386 NE ARG A 26 -10.922 -5.570 3.112 1.00 1.36 N ATOM 387 CZ ARG A 26 -11.635 -4.729 3.857 1.00 1.88 C ATOM 388 NH1 ARG A 26 -11.932 -5.035 5.114 1.00 2.38 N ATOM 389 NH2 ARG A 26 -12.051 -3.579 3.346 1.00 2.54 N ATOM 0 H ARG A 26 -7.164 -6.971 5.840 1.00 0.56 H new ATOM 0 HA ARG A 26 -8.732 -8.559 7.445 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.607 -7.768 5.879 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.656 -6.542 6.693 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.079 -5.626 4.732 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -8.376 -7.137 4.190 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.069 -7.446 2.743 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.231 -7.414 4.054 1.00 1.02 H new ATOM 0 HE ARG A 26 -10.715 -5.301 2.150 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -11.613 -5.918 5.513 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -12.479 -4.387 5.681 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -11.825 -3.338 2.381 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -12.598 -2.935 3.918 1.00 2.54 H new ATOM 403 N LEU A 27 -8.396 -9.796 4.416 1.00 0.51 N ATOM 404 CA LEU A 27 -8.571 -11.004 3.625 1.00 0.51 C ATOM 405 C LEU A 27 -7.836 -12.166 4.280 1.00 0.53 C ATOM 406 O LEU A 27 -8.321 -13.297 4.286 1.00 0.59 O ATOM 407 CB LEU A 27 -8.059 -10.793 2.198 1.00 0.47 C ATOM 408 CG LEU A 27 -9.147 -10.699 1.126 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.990 -9.449 1.328 1.00 1.31 C ATOM 410 CD2 LEU A 27 -8.527 -10.706 -0.263 1.00 1.35 C ATOM 0 H LEU A 27 -7.879 -9.052 3.947 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.635 -11.237 3.578 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.466 -9.879 2.173 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.390 -11.615 1.943 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.797 -11.569 1.218 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.758 -9.400 0.556 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -10.463 -9.484 2.309 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -9.353 -8.567 1.263 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -9.315 -10.639 -1.013 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -7.854 -9.854 -0.365 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -7.967 -11.630 -0.407 1.00 1.35 H new ATOM 599 N GLU B 7 -6.705 -16.259 -1.086 1.00 0.60 N ATOM 600 CA GLU B 7 -5.253 -16.135 -1.155 1.00 0.59 C ATOM 601 C GLU B 7 -4.818 -15.539 -2.489 1.00 0.57 C ATOM 602 O GLU B 7 -3.789 -14.871 -2.574 1.00 0.53 O ATOM 603 CB GLU B 7 -4.595 -17.502 -0.954 1.00 0.75 C ATOM 604 CG GLU B 7 -3.301 -17.444 -0.159 1.00 0.78 C ATOM 605 CD GLU B 7 -2.310 -18.511 -0.579 1.00 1.29 C ATOM 606 OE1 GLU B 7 -2.520 -19.689 -0.224 1.00 1.93 O ATOM 607 OE2 GLU B 7 -1.323 -18.168 -1.263 1.00 1.94 O ATOM 0 HA GLU B 7 -4.933 -15.463 -0.358 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.296 -18.162 -0.443 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.393 -17.945 -1.929 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.846 -16.461 -0.284 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.525 -17.559 0.902 1.00 0.78 H new ATOM 614 N GLN B 8 -5.609 -15.780 -3.527 1.00 0.64 N ATOM 615 CA GLN B 8 -5.304 -15.256 -4.851 1.00 0.69 C ATOM 616 C GLN B 8 -5.669 -13.780 -4.931 1.00 0.63 C ATOM 617 O GLN B 8 -4.933 -12.971 -5.501 1.00 0.67 O ATOM 618 CB GLN B 8 -6.063 -16.042 -5.922 1.00 0.82 C ATOM 619 CG GLN B 8 -5.335 -16.112 -7.254 1.00 1.18 C ATOM 620 CD GLN B 8 -4.241 -17.163 -7.266 1.00 1.54 C ATOM 621 OE1 GLN B 8 -4.112 -17.951 -6.328 1.00 2.16 O ATOM 622 NE2 GLN B 8 -3.448 -17.179 -8.331 1.00 2.22 N ATOM 0 H GLN B 8 -6.464 -16.334 -3.477 1.00 0.64 H new ATOM 0 HA GLN B 8 -4.234 -15.365 -5.028 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -6.240 -17.055 -5.560 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -7.040 -15.583 -6.075 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -6.052 -16.331 -8.045 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.900 -15.138 -7.478 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -3.592 -16.507 -9.084 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -2.695 -17.864 -8.396 1.00 2.22 H new ATOM 631 N LYS B 9 -6.811 -13.436 -4.348 1.00 0.57 N ATOM 632 CA LYS B 9 -7.284 -12.059 -4.342 1.00 0.58 C ATOM 633 C LYS B 9 -6.290 -11.148 -3.634 1.00 0.50 C ATOM 634 O LYS B 9 -6.102 -9.996 -4.027 1.00 0.59 O ATOM 635 CB LYS B 9 -8.652 -11.969 -3.663 1.00 0.64 C ATOM 636 CG LYS B 9 -9.817 -12.218 -4.608 1.00 1.01 C ATOM 637 CD LYS B 9 -11.007 -11.337 -4.267 1.00 1.26 C ATOM 638 CE LYS B 9 -11.996 -12.059 -3.367 1.00 1.86 C ATOM 639 NZ LYS B 9 -13.406 -11.725 -3.709 1.00 2.37 N ATOM 0 H LYS B 9 -7.428 -14.095 -3.872 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.379 -11.729 -5.376 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.693 -12.694 -2.850 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.762 -10.981 -3.216 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.503 -12.026 -5.634 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -10.112 -13.266 -4.556 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -10.659 -10.430 -3.773 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -11.507 -11.028 -5.185 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.847 -13.135 -3.454 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -11.802 -11.793 -2.328 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -14.049 -12.238 -3.072 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -13.556 -10.702 -3.602 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -13.600 -12.002 -4.693 1.00 2.37 H new ATOM 653 N ILE B 10 -5.652 -11.666 -2.588 1.00 0.41 N ATOM 654 CA ILE B 10 -4.681 -10.881 -1.838 1.00 0.38 C ATOM 655 C ILE B 10 -3.388 -10.708 -2.618 1.00 0.36 C ATOM 656 O ILE B 10 -2.834 -9.615 -2.666 1.00 0.37 O ATOM 657 CB ILE B 10 -4.351 -11.499 -0.468 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.021 -12.987 -0.593 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.500 -11.283 0.502 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.449 -13.582 0.675 1.00 1.11 C ATOM 0 H ILE B 10 -5.789 -12.617 -2.244 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.149 -9.910 -1.676 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.466 -10.996 -0.077 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.925 -13.531 -0.865 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.308 -13.127 -1.405 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.250 -11.726 1.466 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.674 -10.214 0.628 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.401 -11.753 0.109 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.237 -14.640 0.517 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.527 -13.063 0.937 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.170 -13.473 1.485 1.00 1.11 H new ATOM 672 N ASP B 11 -2.910 -11.787 -3.238 1.00 0.39 N ATOM 673 CA ASP B 11 -1.679 -11.725 -4.020 1.00 0.47 C ATOM 674 C ASP B 11 -1.719 -10.524 -4.954 1.00 0.48 C ATOM 675 O ASP B 11 -0.703 -9.866 -5.198 1.00 0.52 O ATOM 676 CB ASP B 11 -1.493 -13.012 -4.827 1.00 0.58 C ATOM 677 CG ASP B 11 -0.672 -14.047 -4.082 1.00 0.84 C ATOM 678 OD1 ASP B 11 -1.260 -14.814 -3.291 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.558 -14.091 -4.291 1.00 1.45 O ATOM 0 H ASP B 11 -3.353 -12.706 -3.214 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.836 -11.619 -3.338 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.470 -13.431 -5.068 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.005 -12.777 -5.773 1.00 0.58 H new ATOM 684 N ASP B 12 -2.913 -10.231 -5.451 1.00 0.48 N ATOM 685 CA ASP B 12 -3.108 -9.096 -6.340 1.00 0.53 C ATOM 686 C ASP B 12 -2.903 -7.801 -5.570 1.00 0.49 C ATOM 687 O ASP B 12 -2.161 -6.916 -5.999 1.00 0.54 O ATOM 688 CB ASP B 12 -4.511 -9.128 -6.951 1.00 0.60 C ATOM 689 CG ASP B 12 -4.738 -7.998 -7.935 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.794 -7.657 -8.677 1.00 1.32 O ATOM 691 OD2 ASP B 12 -5.863 -7.453 -7.963 1.00 1.44 O ATOM 0 H ASP B 12 -3.760 -10.764 -5.253 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.379 -9.153 -7.148 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.663 -10.082 -7.456 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.253 -9.067 -6.155 1.00 0.60 H new ATOM 696 N ILE B 13 -3.555 -7.706 -4.417 1.00 0.43 N ATOM 697 CA ILE B 13 -3.437 -6.530 -3.570 1.00 0.44 C ATOM 698 C ILE B 13 -1.986 -6.310 -3.157 1.00 0.42 C ATOM 699 O ILE B 13 -1.462 -5.209 -3.276 1.00 0.45 O ATOM 700 CB ILE B 13 -4.311 -6.649 -2.305 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.753 -6.994 -2.685 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.262 -5.358 -1.499 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.682 -7.108 -1.494 1.00 0.50 C ATOM 0 H ILE B 13 -4.171 -8.431 -4.049 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.786 -5.678 -4.154 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.916 -7.454 -1.685 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.135 -6.229 -3.361 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.760 -7.936 -3.233 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.884 -5.460 -0.610 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.234 -5.154 -1.200 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.633 -4.534 -2.109 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.686 -7.354 -1.838 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.324 -7.893 -0.827 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.705 -6.159 -0.958 1.00 0.50 H new ATOM 715 N ASP B 14 -1.341 -7.372 -2.676 1.00 0.40 N ATOM 716 CA ASP B 14 0.053 -7.299 -2.246 1.00 0.43 C ATOM 717 C ASP B 14 0.914 -6.598 -3.290 1.00 0.46 C ATOM 718 O ASP B 14 1.866 -5.892 -2.954 1.00 0.48 O ATOM 719 CB ASP B 14 0.598 -8.704 -1.981 1.00 0.44 C ATOM 720 CG ASP B 14 1.499 -8.756 -0.763 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.451 -7.813 0.055 1.00 1.32 O ATOM 722 OD2 ASP B 14 2.254 -9.742 -0.625 1.00 1.13 O ATOM 0 H ASP B 14 -1.764 -8.295 -2.575 1.00 0.40 H new ATOM 0 HA ASP B 14 0.091 -6.718 -1.324 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.235 -9.393 -1.843 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.153 -9.046 -2.855 1.00 0.44 H new ATOM 727 N HIS B 15 0.571 -6.790 -4.558 1.00 0.47 N ATOM 728 CA HIS B 15 1.311 -6.170 -5.648 1.00 0.52 C ATOM 729 C HIS B 15 0.988 -4.685 -5.730 1.00 0.53 C ATOM 730 O HIS B 15 1.808 -3.880 -6.176 1.00 0.56 O ATOM 731 CB HIS B 15 0.970 -6.849 -6.974 1.00 0.56 C ATOM 732 CG HIS B 15 2.011 -6.651 -8.032 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.198 -5.986 -7.807 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.039 -7.038 -9.330 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.909 -5.970 -8.920 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.229 -6.603 -9.858 1.00 1.19 N ATOM 0 H HIS B 15 -0.214 -7.369 -4.856 1.00 0.47 H new ATOM 0 HA HIS B 15 2.377 -6.289 -5.453 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.837 -7.917 -6.802 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.017 -6.463 -7.336 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.269 -7.586 -9.852 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.881 -5.516 -9.042 1.00 1.12 H new ATOM 0 HE2 HIS B 15 3.538 -6.746 -10.820 1.00 1.19 H new ATOM 745 N GLU B 16 -0.215 -4.329 -5.296 1.00 0.52 N ATOM 746 CA GLU B 16 -0.658 -2.945 -5.322 1.00 0.56 C ATOM 747 C GLU B 16 -0.208 -2.203 -4.066 1.00 0.57 C ATOM 748 O GLU B 16 0.120 -1.019 -4.116 1.00 0.64 O ATOM 749 CB GLU B 16 -2.181 -2.881 -5.451 1.00 0.58 C ATOM 750 CG GLU B 16 -2.748 -3.870 -6.456 1.00 0.59 C ATOM 751 CD GLU B 16 -2.701 -3.347 -7.878 1.00 1.29 C ATOM 752 OE1 GLU B 16 -1.590 -3.267 -8.445 1.00 1.99 O ATOM 753 OE2 GLU B 16 -3.775 -3.020 -8.426 1.00 2.03 O ATOM 0 H GLU B 16 -0.901 -4.984 -4.921 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.205 -2.460 -6.187 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.628 -3.070 -4.475 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.470 -1.872 -5.744 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.188 -4.803 -6.397 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.780 -4.100 -6.191 1.00 0.59 H new ATOM 760 N ILE B 17 -0.191 -2.914 -2.944 1.00 0.53 N ATOM 761 CA ILE B 17 0.216 -2.337 -1.670 1.00 0.57 C ATOM 762 C ILE B 17 1.677 -1.905 -1.712 1.00 0.57 C ATOM 763 O ILE B 17 2.073 -0.943 -1.054 1.00 0.61 O ATOM 764 CB ILE B 17 0.032 -3.343 -0.516 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.370 -3.952 -0.554 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.283 -2.665 0.823 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.442 -5.343 0.036 1.00 1.06 C ATOM 0 H ILE B 17 -0.456 -3.897 -2.892 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.419 -1.469 -1.495 1.00 0.57 H new ATOM 0 HB ILE B 17 0.758 -4.146 -0.638 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.055 -3.300 -0.012 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.714 -3.986 -1.588 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.149 -3.388 1.628 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.301 -2.277 0.849 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.422 -1.843 0.953 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.466 -5.712 -0.025 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.783 -6.009 -0.521 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.129 -5.312 1.080 1.00 1.06 H new ATOM 779 N ALA B 18 2.474 -2.631 -2.489 1.00 0.53 N ATOM 780 CA ALA B 18 3.895 -2.337 -2.622 1.00 0.55 C ATOM 781 C ALA B 18 4.135 -1.184 -3.590 1.00 0.55 C ATOM 782 O ALA B 18 4.928 -0.284 -3.313 1.00 0.57 O ATOM 783 CB ALA B 18 4.646 -3.579 -3.080 1.00 0.58 C ATOM 0 H ALA B 18 2.158 -3.430 -3.038 1.00 0.53 H new ATOM 0 HA ALA B 18 4.270 -2.034 -1.644 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.707 -3.348 -3.176 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.513 -4.375 -2.348 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.257 -3.904 -4.045 1.00 0.58 H new ATOM 789 N ASP B 19 3.446 -1.216 -4.728 1.00 0.55 N ATOM 790 CA ASP B 19 3.587 -0.169 -5.737 1.00 0.57 C ATOM 791 C ASP B 19 3.410 1.215 -5.116 1.00 0.55 C ATOM 792 O ASP B 19 4.113 2.162 -5.469 1.00 0.57 O ATOM 793 CB ASP B 19 2.569 -0.376 -6.860 1.00 0.61 C ATOM 794 CG ASP B 19 3.204 -0.318 -8.235 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.674 0.771 -8.627 1.00 1.58 O ATOM 796 OD2 ASP B 19 3.233 -1.361 -8.920 1.00 1.57 O ATOM 0 H ASP B 19 2.786 -1.954 -4.974 1.00 0.55 H new ATOM 0 HA ASP B 19 4.593 -0.231 -6.153 1.00 0.57 H new ATOM 0 HB2 ASP B 19 2.080 -1.341 -6.729 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.794 0.387 -6.789 1.00 0.61 H new ATOM 801 N LEU B 20 2.466 1.320 -4.187 1.00 0.52 N ATOM 802 CA LEU B 20 2.196 2.585 -3.515 1.00 0.52 C ATOM 803 C LEU B 20 3.343 2.969 -2.587 1.00 0.50 C ATOM 804 O LEU B 20 3.901 4.062 -2.693 1.00 0.50 O ATOM 805 CB LEU B 20 0.890 2.498 -2.719 1.00 0.57 C ATOM 806 CG LEU B 20 -0.339 2.018 -3.502 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.599 2.691 -2.975 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.178 2.283 -4.995 1.00 0.62 C ATOM 0 H LEU B 20 1.876 0.546 -3.883 1.00 0.52 H new ATOM 0 HA LEU B 20 2.099 3.356 -4.280 1.00 0.52 H new ATOM 0 HB2 LEU B 20 1.045 1.826 -1.875 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.672 3.483 -2.306 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.431 0.941 -3.360 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.462 2.340 -3.540 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.730 2.444 -1.922 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.508 3.772 -3.085 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.064 1.932 -5.524 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.054 3.353 -5.163 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.699 1.753 -5.366 1.00 0.62 H new ATOM 820 N GLN B 21 3.686 2.065 -1.674 1.00 0.51 N ATOM 821 CA GLN B 21 4.763 2.309 -0.719 1.00 0.52 C ATOM 822 C GLN B 21 6.037 2.769 -1.426 1.00 0.51 C ATOM 823 O GLN B 21 6.814 3.552 -0.878 1.00 0.51 O ATOM 824 CB GLN B 21 5.048 1.044 0.093 1.00 0.56 C ATOM 825 CG GLN B 21 5.594 1.324 1.484 1.00 0.88 C ATOM 826 CD GLN B 21 6.919 0.633 1.742 1.00 1.31 C ATOM 827 OE1 GLN B 21 7.034 -0.585 1.606 1.00 1.98 O ATOM 828 NE2 GLN B 21 7.928 1.411 2.117 1.00 1.93 N ATOM 0 H GLN B 21 3.234 1.156 -1.575 1.00 0.51 H new ATOM 0 HA GLN B 21 4.439 3.104 -0.047 1.00 0.52 H new ATOM 0 HB2 GLN B 21 4.129 0.465 0.182 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.762 0.426 -0.451 1.00 0.56 H new ATOM 0 HG2 GLN B 21 5.719 2.399 1.611 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.867 0.997 2.228 1.00 0.88 H new ATOM 0 HE21 GLN B 21 7.787 2.416 2.217 1.00 1.93 H new ATOM 0 HE22 GLN B 21 8.844 1.003 2.305 1.00 1.93 H new ATOM 837 N ALA B 22 6.244 2.280 -2.644 1.00 0.52 N ATOM 838 CA ALA B 22 7.422 2.643 -3.423 1.00 0.55 C ATOM 839 C ALA B 22 7.323 4.076 -3.932 1.00 0.54 C ATOM 840 O ALA B 22 8.330 4.775 -4.051 1.00 0.62 O ATOM 841 CB ALA B 22 7.602 1.678 -4.586 1.00 0.60 C ATOM 0 H ALA B 22 5.612 1.632 -3.113 1.00 0.52 H new ATOM 0 HA ALA B 22 8.293 2.577 -2.772 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.485 1.960 -5.160 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.727 0.665 -4.203 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.723 1.716 -5.230 1.00 0.60 H new ATOM 847 N LYS B 23 6.104 4.508 -4.233 1.00 0.54 N ATOM 848 CA LYS B 23 5.873 5.858 -4.734 1.00 0.55 C ATOM 849 C LYS B 23 6.125 6.900 -3.646 1.00 0.49 C ATOM 850 O LYS B 23 6.538 8.023 -3.935 1.00 0.55 O ATOM 851 CB LYS B 23 4.443 5.991 -5.260 1.00 0.59 C ATOM 852 CG LYS B 23 4.209 5.262 -6.573 1.00 0.69 C ATOM 853 CD LYS B 23 2.739 4.934 -6.773 1.00 0.76 C ATOM 854 CE LYS B 23 2.540 3.934 -7.903 1.00 0.96 C ATOM 855 NZ LYS B 23 1.184 4.041 -8.507 1.00 1.43 N ATOM 0 H LYS B 23 5.260 3.943 -4.139 1.00 0.54 H new ATOM 0 HA LYS B 23 6.574 6.037 -5.550 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.752 5.605 -4.511 1.00 0.59 H new ATOM 0 HB3 LYS B 23 4.210 7.047 -5.394 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.561 5.878 -7.400 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.794 4.342 -6.589 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.327 4.528 -5.849 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.188 5.848 -6.993 1.00 0.76 H new ATOM 0 HE2 LYS B 23 3.294 4.101 -8.672 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.690 2.923 -7.524 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 1.089 3.343 -9.272 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 0.464 3.857 -7.779 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 1.050 4.998 -8.892 1.00 1.43 H new ATOM 869 N ARG B 24 5.873 6.524 -2.396 1.00 0.45 N ATOM 870 CA ARG B 24 6.072 7.432 -1.272 1.00 0.47 C ATOM 871 C ARG B 24 7.557 7.635 -0.982 1.00 0.52 C ATOM 872 O ARG B 24 8.016 8.762 -0.802 1.00 0.60 O ATOM 873 CB ARG B 24 5.371 6.891 -0.024 1.00 0.55 C ATOM 874 CG ARG B 24 4.129 7.676 0.361 1.00 1.05 C ATOM 875 CD ARG B 24 3.840 7.571 1.851 1.00 1.09 C ATOM 876 NE ARG B 24 3.850 8.878 2.503 1.00 1.29 N ATOM 877 CZ ARG B 24 4.175 9.073 3.781 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.510 8.047 4.554 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.161 10.298 4.287 1.00 2.12 N ATOM 0 H ARG B 24 5.531 5.599 -2.136 1.00 0.45 H new ATOM 0 HA ARG B 24 5.640 8.396 -1.541 1.00 0.47 H new ATOM 0 HB2 ARG B 24 5.095 5.850 -0.194 1.00 0.55 H new ATOM 0 HB3 ARG B 24 6.072 6.903 0.811 1.00 0.55 H new ATOM 0 HG2 ARG B 24 4.261 8.723 0.088 1.00 1.05 H new ATOM 0 HG3 ARG B 24 3.274 7.305 -0.203 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.869 7.099 2.000 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.583 6.926 2.320 1.00 1.09 H new ATOM 0 HE ARG B 24 3.592 9.692 1.946 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.520 7.102 4.171 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.758 8.204 5.531 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.902 11.090 3.699 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.409 10.449 5.265 1.00 2.12 H new ATOM 893 N THR B 25 8.302 6.535 -0.936 1.00 0.52 N ATOM 894 CA THR B 25 9.733 6.588 -0.662 1.00 0.60 C ATOM 895 C THR B 25 10.460 7.436 -1.696 1.00 0.61 C ATOM 896 O THR B 25 11.185 8.370 -1.352 1.00 0.67 O ATOM 897 CB THR B 25 10.324 5.180 -0.651 1.00 0.64 C ATOM 898 OG1 THR B 25 9.318 4.213 -0.405 1.00 0.70 O ATOM 899 CG2 THR B 25 11.408 4.992 0.388 1.00 0.75 C ATOM 0 H THR B 25 7.937 5.594 -1.085 1.00 0.52 H new ATOM 0 HA THR B 25 9.866 7.045 0.318 1.00 0.60 H new ATOM 0 HB THR B 25 10.765 5.046 -1.639 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.718 3.318 -0.404 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.784 3.970 0.341 1.00 0.75 H new ATOM 0 HG22 THR B 25 12.224 5.688 0.193 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.998 5.183 1.380 1.00 0.75 H new ATOM 907 N ARG B 26 10.262 7.106 -2.968 1.00 0.61 N ATOM 908 CA ARG B 26 10.901 7.837 -4.056 1.00 0.68 C ATOM 909 C ARG B 26 10.674 9.335 -3.899 1.00 0.64 C ATOM 910 O ARG B 26 11.593 10.138 -4.066 1.00 0.71 O ATOM 911 CB ARG B 26 10.361 7.361 -5.406 1.00 0.72 C ATOM 912 CG ARG B 26 8.870 7.593 -5.584 1.00 0.67 C ATOM 913 CD ARG B 26 8.388 7.105 -6.940 1.00 1.10 C ATOM 914 NE ARG B 26 8.635 5.677 -7.128 1.00 1.56 N ATOM 915 CZ ARG B 26 8.649 5.076 -8.315 1.00 2.14 C ATOM 916 NH1 ARG B 26 8.432 5.774 -9.423 1.00 2.60 N ATOM 917 NH2 ARG B 26 8.882 3.773 -8.395 1.00 2.89 N ATOM 0 H ARG B 26 9.664 6.337 -3.271 1.00 0.61 H new ATOM 0 HA ARG B 26 11.973 7.642 -4.018 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.897 7.875 -6.204 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.570 6.297 -5.516 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.324 7.076 -4.795 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.651 8.656 -5.480 1.00 0.67 H new ATOM 0 HD2 ARG B 26 7.321 7.304 -7.039 1.00 1.10 H new ATOM 0 HD3 ARG B 26 8.891 7.667 -7.727 1.00 1.10 H new ATOM 0 HE ARG B 26 8.807 5.107 -6.300 1.00 1.56 H new ATOM 0 HH11 ARG B 26 8.253 6.777 -9.367 1.00 2.60 H new ATOM 0 HH12 ARG B 26 8.444 5.308 -10.330 1.00 2.60 H new ATOM 0 HH21 ARG B 26 9.050 3.232 -7.547 1.00 2.89 H new ATOM 0 HH22 ARG B 26 8.893 3.312 -9.305 1.00 2.89 H new ATOM 931 N LEU B 27 9.445 9.701 -3.561 1.00 0.57 N ATOM 932 CA LEU B 27 9.097 11.101 -3.365 1.00 0.55 C ATOM 933 C LEU B 27 9.857 11.671 -2.174 1.00 0.56 C ATOM 934 O LEU B 27 10.264 12.833 -2.185 1.00 0.61 O ATOM 935 CB LEU B 27 7.591 11.252 -3.150 1.00 0.51 C ATOM 936 CG LEU B 27 6.762 11.362 -4.431 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.414 10.684 -4.254 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.581 12.820 -4.824 1.00 1.34 C ATOM 0 H LEU B 27 8.674 9.049 -3.417 1.00 0.57 H new ATOM 0 HA LEU B 27 9.378 11.656 -4.260 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.234 10.397 -2.576 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.413 12.140 -2.543 1.00 0.51 H new ATOM 0 HG LEU B 27 7.298 10.854 -5.233 1.00 0.60 H new ATOM 0 HD11 LEU B 27 4.838 10.773 -5.175 1.00 1.38 H new ATOM 0 HD12 LEU B 27 5.565 9.630 -4.020 1.00 1.38 H new ATOM 0 HD13 LEU B 27 4.870 11.162 -3.439 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.989 12.880 -5.737 1.00 1.34 H new ATOM 0 HD22 LEU B 27 6.067 13.352 -4.023 1.00 1.34 H new ATOM 0 HD23 LEU B 27 7.557 13.275 -4.994 1.00 1.34 H new ATOM 950 N VAL B 28 10.058 10.845 -1.151 1.00 0.57 N ATOM 951 CA VAL B 28 10.783 11.277 0.037 1.00 0.63 C ATOM 952 C VAL B 28 12.233 11.571 -0.307 1.00 0.73 C ATOM 953 O VAL B 28 12.787 12.589 0.108 1.00 0.79 O ATOM 954 CB VAL B 28 10.738 10.216 1.149 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.351 10.760 2.431 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.310 9.745 1.388 1.00 0.63 C ATOM 0 H VAL B 28 9.731 9.879 -1.122 1.00 0.57 H new ATOM 0 HA VAL B 28 10.295 12.181 0.400 1.00 0.63 H new ATOM 0 HB VAL B 28 11.327 9.357 0.827 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.310 9.995 3.207 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.389 11.037 2.249 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.793 11.638 2.757 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.302 8.995 2.179 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.692 10.592 1.686 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.912 9.310 0.471 1.00 0.63 H new ATOM 966 N GLN B 29 12.841 10.679 -1.083 1.00 0.80 N ATOM 967 CA GLN B 29 14.226 10.851 -1.502 1.00 0.92 C ATOM 968 C GLN B 29 14.413 12.230 -2.119 1.00 0.94 C ATOM 969 O GLN B 29 15.465 12.854 -1.974 1.00 1.02 O ATOM 970 CB GLN B 29 14.621 9.762 -2.503 1.00 1.05 C ATOM 971 CG GLN B 29 15.848 8.968 -2.087 1.00 1.34 C ATOM 972 CD GLN B 29 15.852 7.561 -2.651 1.00 1.63 C ATOM 973 OE1 GLN B 29 16.813 7.141 -3.294 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.773 6.825 -2.413 1.00 1.99 N ATOM 0 H GLN B 29 12.396 9.831 -1.434 1.00 0.80 H new ATOM 0 HA GLN B 29 14.871 10.764 -0.628 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.782 9.078 -2.632 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.809 10.223 -3.473 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.744 9.491 -2.420 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.893 8.919 -0.999 1.00 1.34 H new ATOM 0 HE21 GLN B 29 13.999 7.214 -1.875 1.00 1.99 H new ATOM 0 HE22 GLN B 29 14.718 5.871 -2.768 1.00 1.99 H new ATOM 983 N GLN B 30 13.372 12.704 -2.795 1.00 0.93 N ATOM 984 CA GLN B 30 13.402 14.016 -3.423 1.00 1.05 C ATOM 985 C GLN B 30 13.377 15.111 -2.363 1.00 1.03 C ATOM 986 O GLN B 30 13.956 16.182 -2.548 1.00 1.16 O ATOM 987 CB GLN B 30 12.215 14.181 -4.373 1.00 1.14 C ATOM 988 CG GLN B 30 12.426 13.529 -5.730 1.00 1.56 C ATOM 989 CD GLN B 30 11.122 13.240 -6.446 1.00 1.85 C ATOM 990 OE1 GLN B 30 10.127 13.938 -6.253 1.00 2.32 O ATOM 991 NE2 GLN B 30 11.121 12.207 -7.281 1.00 2.39 N ATOM 0 H GLN B 30 12.496 12.197 -2.921 1.00 0.93 H new ATOM 0 HA GLN B 30 14.325 14.102 -3.997 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.326 13.754 -3.908 1.00 1.14 H new ATOM 0 HB3 GLN B 30 12.020 15.244 -4.516 1.00 1.14 H new ATOM 0 HG2 GLN B 30 13.040 14.181 -6.351 1.00 1.56 H new ATOM 0 HG3 GLN B 30 12.979 12.599 -5.600 1.00 1.56 H new ATOM 0 HE21 GLN B 30 11.969 11.655 -7.411 1.00 2.39 H new ATOM 0 HE22 GLN B 30 10.272 11.966 -7.793 1.00 2.39 H new ATOM 1000 N HIS B 31 12.710 14.832 -1.243 1.00 0.92 N ATOM 1001 CA HIS B 31 12.623 15.796 -0.151 1.00 1.01 C ATOM 1002 C HIS B 31 12.666 15.093 1.205 1.00 1.11 C ATOM 1003 O HIS B 31 11.650 14.979 1.890 1.00 1.33 O ATOM 1004 CB HIS B 31 11.351 16.637 -0.271 1.00 1.26 C ATOM 1005 CG HIS B 31 10.087 15.850 -0.126 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.583 15.049 -1.125 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.217 15.749 0.908 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.458 14.494 -0.716 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.213 14.900 0.516 1.00 3.18 N ATOM 0 H HIS B 31 12.225 13.951 -1.070 1.00 0.92 H new ATOM 0 HA HIS B 31 13.486 16.458 -0.221 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.370 17.418 0.489 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.347 17.136 -1.240 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.012 14.907 -2.039 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.299 16.245 1.864 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.841 13.821 -1.292 1.00 2.71 H new