USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=7 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 :FLIP amide:sc= -0.365 F(o=-1.1,f=-0.37) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= 0.544 K(o=0.54,f=-2.4!) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0277 USER MOD Single : B 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 9 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.105) USER MOD Single : B 15 HIS : no HD1:sc= -0.0893 X(o=-0.089,f=-0.55) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 LYS NZ :NH3+ -174:sc= 0.00209 (180deg=0.000265) USER MOD Single : B 25 THR OG1 : rot 82:sc= 0.15 USER MOD Single : B 29 GLN : amide:sc= -0.369 X(o=-0.37,f=-0.39) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -2.13 K(o=-2.1,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.125 16.741 0.950 1.00 0.66 N ATOM 72 CA GLU A 7 5.739 16.148 2.224 1.00 0.63 C ATOM 73 C GLU A 7 4.224 16.001 2.316 1.00 0.59 C ATOM 74 O GLU A 7 3.716 15.095 2.975 1.00 0.56 O ATOM 75 CB GLU A 7 6.253 17.002 3.385 1.00 0.76 C ATOM 76 CG GLU A 7 5.994 16.389 4.752 1.00 0.78 C ATOM 77 CD GLU A 7 4.614 16.717 5.285 1.00 1.41 C ATOM 78 OE1 GLU A 7 4.055 17.761 4.888 1.00 2.15 O ATOM 79 OE2 GLU A 7 4.091 15.928 6.102 1.00 1.96 O ATOM 0 HA GLU A 7 6.187 15.156 2.287 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.325 17.159 3.263 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.780 17.983 3.341 1.00 0.76 H new ATOM 0 HG2 GLU A 7 6.107 15.307 4.688 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.746 16.747 5.455 1.00 0.78 H new ATOM 86 N GLN A 8 3.508 16.895 1.644 1.00 0.64 N ATOM 87 CA GLN A 8 2.053 16.856 1.641 1.00 0.64 C ATOM 88 C GLN A 8 1.559 15.805 0.655 1.00 0.58 C ATOM 89 O GLN A 8 0.610 15.068 0.932 1.00 0.60 O ATOM 90 CB GLN A 8 1.485 18.228 1.274 1.00 0.74 C ATOM 91 CG GLN A 8 0.012 18.387 1.612 1.00 1.08 C ATOM 92 CD GLN A 8 -0.245 18.418 3.106 1.00 1.55 C ATOM 93 OE1 GLN A 8 -0.313 17.241 3.719 1.00 2.21 O flip ATOM 94 NE2 GLN A 8 -0.381 19.486 3.702 1.00 2.21 N flip ATOM 0 H GLN A 8 3.912 17.654 1.095 1.00 0.64 H new ATOM 0 HA GLN A 8 1.709 16.592 2.641 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.054 18.998 1.795 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.624 18.396 0.206 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.362 19.307 1.164 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.549 17.565 1.168 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -0.321 20.367 3.191 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -0.554 19.491 4.707 1.00 2.21 H new ATOM 103 N LYS A 9 2.220 15.739 -0.494 1.00 0.56 N ATOM 104 CA LYS A 9 1.864 14.777 -1.527 1.00 0.54 C ATOM 105 C LYS A 9 2.013 13.352 -1.011 1.00 0.47 C ATOM 106 O LYS A 9 1.225 12.471 -1.357 1.00 0.52 O ATOM 107 CB LYS A 9 2.738 14.981 -2.766 1.00 0.59 C ATOM 108 CG LYS A 9 2.143 15.946 -3.779 1.00 0.86 C ATOM 109 CD LYS A 9 3.143 16.293 -4.871 1.00 1.16 C ATOM 110 CE LYS A 9 2.762 17.579 -5.589 1.00 1.65 C ATOM 111 NZ LYS A 9 2.715 17.397 -7.066 1.00 2.42 N ATOM 0 H LYS A 9 3.007 16.342 -0.733 1.00 0.56 H new ATOM 0 HA LYS A 9 0.821 14.939 -1.799 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.715 15.351 -2.454 1.00 0.59 H new ATOM 0 HB3 LYS A 9 2.901 14.017 -3.248 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.253 15.503 -4.226 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.825 16.857 -3.272 1.00 0.86 H new ATOM 0 HD2 LYS A 9 4.137 16.399 -4.435 1.00 1.16 H new ATOM 0 HD3 LYS A 9 3.196 15.476 -5.590 1.00 1.16 H new ATOM 0 HE2 LYS A 9 1.789 17.919 -5.234 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.482 18.360 -5.342 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 2.452 18.296 -7.518 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 3.650 17.098 -7.409 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 2.010 16.670 -7.304 1.00 2.42 H new ATOM 125 N ILE A 10 3.028 13.127 -0.180 1.00 0.42 N ATOM 126 CA ILE A 10 3.264 11.802 0.376 1.00 0.38 C ATOM 127 C ILE A 10 2.200 11.441 1.400 1.00 0.38 C ATOM 128 O ILE A 10 1.694 10.321 1.406 1.00 0.38 O ATOM 129 CB ILE A 10 4.647 11.676 1.036 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.914 12.839 1.993 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.736 11.591 -0.022 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.137 12.636 2.860 1.00 0.95 C ATOM 0 H ILE A 10 3.693 13.840 0.120 1.00 0.42 H new ATOM 0 HA ILE A 10 3.220 11.112 -0.467 1.00 0.38 H new ATOM 0 HB ILE A 10 4.657 10.756 1.620 1.00 0.40 H new ATOM 0 HG12 ILE A 10 5.036 13.755 1.415 1.00 0.44 H new ATOM 0 HG13 ILE A 10 4.043 12.980 2.633 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.708 11.502 0.463 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.564 10.718 -0.652 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.718 12.491 -0.636 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.267 13.498 3.514 1.00 0.95 H new ATOM 0 HD12 ILE A 10 6.009 11.738 3.465 1.00 0.95 H new ATOM 0 HD13 ILE A 10 7.017 12.525 2.227 1.00 0.95 H new ATOM 144 N ASP A 11 1.853 12.395 2.263 1.00 0.41 N ATOM 145 CA ASP A 11 0.835 12.159 3.281 1.00 0.46 C ATOM 146 C ASP A 11 -0.403 11.549 2.641 1.00 0.46 C ATOM 147 O ASP A 11 -1.082 10.704 3.232 1.00 0.50 O ATOM 148 CB ASP A 11 0.473 13.467 3.989 1.00 0.54 C ATOM 149 CG ASP A 11 1.297 13.694 5.241 1.00 0.75 C ATOM 150 OD1 ASP A 11 0.891 13.207 6.316 1.00 1.32 O ATOM 151 OD2 ASP A 11 2.350 14.360 5.145 1.00 1.48 O ATOM 0 H ASP A 11 2.259 13.331 2.277 1.00 0.41 H new ATOM 0 HA ASP A 11 1.233 11.465 4.021 1.00 0.46 H new ATOM 0 HB2 ASP A 11 0.622 14.301 3.303 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.585 13.454 4.251 1.00 0.54 H new ATOM 156 N ASP A 12 -0.671 11.968 1.411 1.00 0.46 N ATOM 157 CA ASP A 12 -1.808 11.452 0.664 1.00 0.51 C ATOM 158 C ASP A 12 -1.572 9.989 0.326 1.00 0.48 C ATOM 159 O ASP A 12 -2.449 9.144 0.506 1.00 0.52 O ATOM 160 CB ASP A 12 -2.022 12.263 -0.615 1.00 0.56 C ATOM 161 CG ASP A 12 -3.019 13.390 -0.425 1.00 0.70 C ATOM 162 OD1 ASP A 12 -4.221 13.096 -0.253 1.00 1.41 O ATOM 163 OD2 ASP A 12 -2.598 14.565 -0.448 1.00 1.28 O ATOM 0 H ASP A 12 -0.117 12.663 0.911 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.705 11.539 1.278 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.069 12.677 -0.944 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.372 11.601 -1.407 1.00 0.56 H new ATOM 168 N ILE A 13 -0.366 9.698 -0.149 1.00 0.43 N ATOM 169 CA ILE A 13 0.005 8.336 -0.496 1.00 0.44 C ATOM 170 C ILE A 13 -0.058 7.441 0.734 1.00 0.44 C ATOM 171 O ILE A 13 -0.636 6.360 0.694 1.00 0.47 O ATOM 172 CB ILE A 13 1.424 8.273 -1.099 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.567 9.289 -2.235 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.724 6.868 -1.598 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.926 9.266 -2.899 1.00 0.47 C ATOM 0 H ILE A 13 0.369 10.388 -0.302 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.706 7.984 -1.244 1.00 0.44 H new ATOM 0 HB ILE A 13 2.144 8.524 -0.321 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.802 9.093 -2.986 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.380 10.289 -1.843 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.728 6.839 -2.021 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.659 6.165 -0.767 1.00 0.48 H new ATOM 0 HG23 ILE A 13 1.000 6.592 -2.364 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.955 10.011 -3.694 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.695 9.492 -2.161 1.00 0.47 H new ATOM 0 HD13 ILE A 13 3.108 8.278 -3.321 1.00 0.47 H new ATOM 187 N ASP A 14 0.532 7.907 1.834 1.00 0.43 N ATOM 188 CA ASP A 14 0.538 7.153 3.085 1.00 0.47 C ATOM 189 C ASP A 14 -0.862 6.659 3.432 1.00 0.51 C ATOM 190 O ASP A 14 -1.026 5.589 4.021 1.00 0.55 O ATOM 191 CB ASP A 14 1.078 8.021 4.223 1.00 0.49 C ATOM 192 CG ASP A 14 1.966 7.242 5.174 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.483 6.180 4.769 1.00 1.26 O ATOM 194 OD2 ASP A 14 2.144 7.696 6.324 1.00 1.29 O ATOM 0 H ASP A 14 1.013 8.805 1.883 1.00 0.43 H new ATOM 0 HA ASP A 14 1.187 6.287 2.954 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.642 8.854 3.804 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.243 8.448 4.778 1.00 0.49 H new ATOM 199 N HIS A 15 -1.870 7.438 3.056 1.00 0.51 N ATOM 200 CA HIS A 15 -3.253 7.072 3.322 1.00 0.56 C ATOM 201 C HIS A 15 -3.708 5.986 2.358 1.00 0.57 C ATOM 202 O HIS A 15 -4.580 5.177 2.678 1.00 0.62 O ATOM 203 CB HIS A 15 -4.160 8.296 3.191 1.00 0.59 C ATOM 204 CG HIS A 15 -5.475 8.145 3.890 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.982 6.924 4.283 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.390 9.069 4.267 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.152 7.104 4.871 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.421 8.396 4.874 1.00 1.11 N ATOM 0 H HIS A 15 -1.754 8.325 2.567 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.319 6.690 4.341 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.642 9.166 3.594 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.340 8.493 2.134 1.00 0.59 H new ATOM 0 HD1 HIS A 15 -5.525 6.023 4.142 1.00 0.87 H new ATOM 0 HD2 HIS A 15 -6.321 10.136 4.118 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.781 6.326 5.279 1.00 1.04 H new ATOM 217 N GLU A 16 -3.110 5.975 1.172 1.00 0.54 N ATOM 218 CA GLU A 16 -3.450 4.991 0.156 1.00 0.57 C ATOM 219 C GLU A 16 -2.681 3.694 0.378 1.00 0.57 C ATOM 220 O GLU A 16 -3.188 2.606 0.113 1.00 0.63 O ATOM 221 CB GLU A 16 -3.152 5.546 -1.239 1.00 0.56 C ATOM 222 CG GLU A 16 -3.590 6.990 -1.425 1.00 0.57 C ATOM 223 CD GLU A 16 -5.029 7.107 -1.892 1.00 1.30 C ATOM 224 OE1 GLU A 16 -5.258 7.092 -3.119 1.00 2.07 O ATOM 225 OE2 GLU A 16 -5.926 7.210 -1.029 1.00 1.99 O ATOM 0 H GLU A 16 -2.387 6.638 0.892 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.516 4.776 0.233 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.081 5.472 -1.429 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.651 4.925 -1.983 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.473 7.526 -0.483 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -2.936 7.474 -2.150 1.00 0.57 H new ATOM 232 N ILE A 17 -1.454 3.823 0.872 1.00 0.54 N ATOM 233 CA ILE A 17 -0.606 2.668 1.137 1.00 0.57 C ATOM 234 C ILE A 17 -1.213 1.791 2.227 1.00 0.59 C ATOM 235 O ILE A 17 -1.093 0.565 2.201 1.00 0.62 O ATOM 236 CB ILE A 17 0.806 3.101 1.578 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.379 4.128 0.601 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.726 1.893 1.681 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.402 5.053 1.224 1.00 0.94 C ATOM 0 H ILE A 17 -1.024 4.720 1.097 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.534 2.103 0.208 1.00 0.57 H new ATOM 0 HB ILE A 17 0.733 3.564 2.562 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.839 3.603 -0.236 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.563 4.725 0.194 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.719 2.217 1.993 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.326 1.192 2.414 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.793 1.403 0.710 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.764 5.754 0.472 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.942 5.605 2.043 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.238 4.467 1.606 1.00 0.94 H new ATOM 251 N ALA A 18 -1.864 2.437 3.189 1.00 0.58 N ATOM 252 CA ALA A 18 -2.492 1.736 4.301 1.00 0.61 C ATOM 253 C ALA A 18 -3.826 1.123 3.891 1.00 0.62 C ATOM 254 O ALA A 18 -4.188 0.040 4.349 1.00 0.66 O ATOM 255 CB ALA A 18 -2.683 2.683 5.476 1.00 0.65 C ATOM 0 H ALA A 18 -1.970 3.451 3.220 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.832 0.923 4.602 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.153 2.148 6.301 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.714 3.065 5.796 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.319 3.515 5.173 1.00 0.65 H new ATOM 261 N ASP A 19 -4.553 1.822 3.024 1.00 0.61 N ATOM 262 CA ASP A 19 -5.847 1.340 2.555 1.00 0.64 C ATOM 263 C ASP A 19 -5.720 -0.058 1.959 1.00 0.61 C ATOM 264 O ASP A 19 -6.488 -0.961 2.294 1.00 0.66 O ATOM 265 CB ASP A 19 -6.427 2.300 1.515 1.00 0.66 C ATOM 266 CG ASP A 19 -7.923 2.488 1.672 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.682 1.604 1.222 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.336 3.519 2.244 1.00 1.64 O ATOM 0 H ASP A 19 -4.269 2.721 2.634 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.522 1.293 3.410 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.931 3.267 1.601 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.214 1.920 0.516 1.00 0.66 H new ATOM 273 N LEU A 20 -4.742 -0.229 1.077 1.00 0.56 N ATOM 274 CA LEU A 20 -4.510 -1.517 0.434 1.00 0.54 C ATOM 275 C LEU A 20 -4.135 -2.579 1.461 1.00 0.52 C ATOM 276 O LEU A 20 -4.745 -3.647 1.515 1.00 0.50 O ATOM 277 CB LEU A 20 -3.406 -1.399 -0.617 1.00 0.58 C ATOM 278 CG LEU A 20 -3.474 -0.151 -1.499 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.513 -0.280 -2.669 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.894 0.080 -1.999 1.00 0.62 C ATOM 0 H LEU A 20 -4.097 0.508 0.791 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.436 -1.819 -0.055 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.441 -1.413 -0.110 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.442 -2.280 -1.258 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.180 0.710 -0.899 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.572 0.615 -3.288 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.496 -0.395 -2.294 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.781 -1.152 -3.265 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -4.919 0.973 -2.624 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.219 -0.781 -2.583 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.562 0.214 -1.148 1.00 0.62 H new ATOM 292 N GLN A 21 -3.124 -2.281 2.274 1.00 0.54 N ATOM 293 CA GLN A 21 -2.666 -3.215 3.298 1.00 0.55 C ATOM 294 C GLN A 21 -3.838 -3.760 4.111 1.00 0.53 C ATOM 295 O GLN A 21 -3.796 -4.890 4.598 1.00 0.53 O ATOM 296 CB GLN A 21 -1.661 -2.531 4.228 1.00 0.60 C ATOM 297 CG GLN A 21 -0.869 -3.504 5.087 1.00 0.87 C ATOM 298 CD GLN A 21 0.200 -2.815 5.913 1.00 1.25 C ATOM 299 OE1 GLN A 21 0.095 -1.628 6.219 1.00 1.99 O ATOM 300 NE2 GLN A 21 1.238 -3.560 6.275 1.00 1.74 N ATOM 0 H GLN A 21 -2.608 -1.402 2.243 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.179 -4.051 2.796 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -0.968 -1.940 3.629 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.194 -1.836 4.877 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.551 -4.035 5.752 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -0.402 -4.252 4.446 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.283 -4.541 5.998 1.00 1.74 H new ATOM 0 HE22 GLN A 21 1.990 -3.151 6.830 1.00 1.74 H new ATOM 309 N ALA A 22 -4.884 -2.952 4.248 1.00 0.55 N ATOM 310 CA ALA A 22 -6.067 -3.355 4.995 1.00 0.57 C ATOM 311 C ALA A 22 -6.890 -4.367 4.207 1.00 0.55 C ATOM 312 O ALA A 22 -7.505 -5.266 4.782 1.00 0.65 O ATOM 313 CB ALA A 22 -6.913 -2.139 5.341 1.00 0.65 C ATOM 0 H ALA A 22 -4.935 -2.014 3.851 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.740 -3.830 5.920 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.794 -2.456 5.899 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.327 -1.449 5.948 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.225 -1.640 4.424 1.00 0.65 H new ATOM 319 N LYS A 23 -6.898 -4.216 2.886 1.00 0.53 N ATOM 320 CA LYS A 23 -7.647 -5.118 2.018 1.00 0.55 C ATOM 321 C LYS A 23 -7.041 -6.518 2.024 1.00 0.50 C ATOM 322 O LYS A 23 -7.751 -7.511 1.867 1.00 0.57 O ATOM 323 CB LYS A 23 -7.682 -4.575 0.587 1.00 0.61 C ATOM 324 CG LYS A 23 -8.004 -3.092 0.501 1.00 0.70 C ATOM 325 CD LYS A 23 -9.281 -2.751 1.254 1.00 0.79 C ATOM 326 CE LYS A 23 -9.434 -1.250 1.438 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.851 -0.816 1.305 1.00 1.53 N ATOM 0 H LYS A 23 -6.395 -3.478 2.394 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.665 -5.181 2.403 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.716 -4.755 0.116 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.424 -5.132 0.015 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -7.175 -2.515 0.910 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -8.109 -2.802 -0.544 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -10.141 -3.142 0.710 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -9.272 -3.239 2.229 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -9.058 -0.965 2.420 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -8.824 -0.730 0.699 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.913 0.214 1.437 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -11.203 -1.065 0.359 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -11.429 -1.293 2.026 1.00 1.53 H new ATOM 341 N ARG A 24 -5.726 -6.595 2.201 1.00 0.46 N ATOM 342 CA ARG A 24 -5.035 -7.880 2.218 1.00 0.50 C ATOM 343 C ARG A 24 -5.341 -8.656 3.497 1.00 0.52 C ATOM 344 O ARG A 24 -5.563 -9.865 3.462 1.00 0.60 O ATOM 345 CB ARG A 24 -3.525 -7.672 2.085 1.00 0.61 C ATOM 346 CG ARG A 24 -2.981 -8.061 0.722 1.00 1.15 C ATOM 347 CD ARG A 24 -1.504 -8.421 0.790 1.00 1.41 C ATOM 348 NE ARG A 24 -1.263 -9.812 0.415 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.215 -10.524 0.828 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.699 -9.978 1.622 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.079 -11.785 0.444 1.00 2.74 N ATOM 0 H ARG A 24 -5.119 -5.786 2.334 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.394 -8.463 1.370 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.292 -6.624 2.276 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.016 -8.257 2.852 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.545 -8.909 0.333 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.123 -7.236 0.024 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -0.940 -7.764 0.128 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.135 -8.249 1.801 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.938 -10.266 -0.200 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.602 -9.007 1.920 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.498 -10.529 1.934 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.776 -12.210 -0.167 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.723 -12.331 0.760 1.00 2.74 H new ATOM 365 N THR A 25 -5.343 -7.955 4.626 1.00 0.53 N ATOM 366 CA THR A 25 -5.612 -8.581 5.917 1.00 0.60 C ATOM 367 C THR A 25 -7.036 -9.116 5.991 1.00 0.59 C ATOM 368 O THR A 25 -7.251 -10.303 6.240 1.00 0.67 O ATOM 369 CB THR A 25 -5.380 -7.581 7.049 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.585 -6.495 6.608 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.700 -8.190 8.255 1.00 0.81 C ATOM 0 H THR A 25 -5.161 -6.952 4.674 1.00 0.53 H new ATOM 0 HA THR A 25 -4.925 -9.420 6.026 1.00 0.60 H new ATOM 0 HB THR A 25 -6.374 -7.245 7.344 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.450 -5.866 7.348 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.565 -7.426 9.021 1.00 0.81 H new ATOM 0 HG22 THR A 25 -5.316 -8.997 8.651 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.727 -8.586 7.963 1.00 0.81 H new ATOM 379 N ARG A 26 -8.011 -8.235 5.781 1.00 0.56 N ATOM 380 CA ARG A 26 -9.416 -8.626 5.833 1.00 0.61 C ATOM 381 C ARG A 26 -9.658 -9.874 4.992 1.00 0.58 C ATOM 382 O ARG A 26 -10.413 -10.768 5.383 1.00 0.65 O ATOM 383 CB ARG A 26 -10.312 -7.478 5.358 1.00 0.64 C ATOM 384 CG ARG A 26 -10.168 -7.155 3.880 1.00 0.59 C ATOM 385 CD ARG A 26 -11.214 -7.877 3.048 1.00 1.02 C ATOM 386 NE ARG A 26 -11.605 -7.106 1.869 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.232 -5.933 1.926 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.542 -5.393 3.099 1.00 2.38 N ATOM 389 NH2 ARG A 26 -12.551 -5.297 0.807 1.00 2.54 N ATOM 0 H ARG A 26 -7.854 -7.249 5.574 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.669 -8.855 6.868 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.352 -7.732 5.565 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -10.081 -6.585 5.939 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -10.262 -6.079 3.731 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.172 -7.438 3.540 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.823 -8.845 2.735 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -12.094 -8.072 3.661 1.00 1.02 H new ATOM 0 HE ARG A 26 -11.385 -7.489 0.950 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.300 -5.877 3.963 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.022 -4.494 3.136 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -12.316 -5.707 -0.097 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -13.031 -4.398 0.850 1.00 2.54 H new ATOM 403 N LEU A 27 -8.996 -9.941 3.843 1.00 0.51 N ATOM 404 CA LEU A 27 -9.128 -11.090 2.962 1.00 0.51 C ATOM 405 C LEU A 27 -8.521 -12.323 3.621 1.00 0.53 C ATOM 406 O LEU A 27 -9.062 -13.423 3.520 1.00 0.59 O ATOM 407 CB LEU A 27 -8.451 -10.820 1.616 1.00 0.47 C ATOM 408 CG LEU A 27 -9.402 -10.454 0.475 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.407 -8.951 0.242 1.00 1.31 C ATOM 410 CD2 LEU A 27 -9.018 -11.189 -0.801 1.00 1.35 C ATOM 0 H LEU A 27 -8.365 -9.215 3.502 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.188 -11.269 2.781 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.733 -10.010 1.744 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.885 -11.706 1.327 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.408 -10.761 0.759 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.090 -8.711 -0.573 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -9.734 -8.443 1.150 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.401 -8.620 -0.017 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -9.707 -10.915 -1.600 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -8.003 -10.915 -1.087 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -9.069 -12.264 -0.631 1.00 1.35 H new ATOM 599 N GLU B 7 -6.644 -16.385 -1.573 1.00 0.60 N ATOM 600 CA GLU B 7 -5.207 -16.179 -1.437 1.00 0.59 C ATOM 601 C GLU B 7 -4.625 -15.573 -2.710 1.00 0.57 C ATOM 602 O GLU B 7 -3.588 -14.910 -2.678 1.00 0.53 O ATOM 603 CB GLU B 7 -4.508 -17.502 -1.121 1.00 0.75 C ATOM 604 CG GLU B 7 -3.379 -17.367 -0.111 1.00 0.78 C ATOM 605 CD GLU B 7 -2.562 -18.637 0.022 1.00 1.29 C ATOM 606 OE1 GLU B 7 -1.618 -18.822 -0.775 1.00 1.93 O ATOM 607 OE2 GLU B 7 -2.864 -19.446 0.924 1.00 1.94 O ATOM 0 HA GLU B 7 -5.039 -15.484 -0.614 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.244 -18.210 -0.739 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.110 -17.923 -2.044 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.725 -16.548 -0.410 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.796 -17.104 0.861 1.00 0.78 H new ATOM 614 N GLN B 8 -5.304 -15.797 -3.830 1.00 0.64 N ATOM 615 CA GLN B 8 -4.861 -15.264 -5.110 1.00 0.69 C ATOM 616 C GLN B 8 -5.248 -13.795 -5.228 1.00 0.63 C ATOM 617 O GLN B 8 -4.476 -12.972 -5.721 1.00 0.67 O ATOM 618 CB GLN B 8 -5.478 -16.064 -6.259 1.00 0.82 C ATOM 619 CG GLN B 8 -4.577 -16.163 -7.481 1.00 1.18 C ATOM 620 CD GLN B 8 -4.226 -17.596 -7.833 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.110 -18.052 -7.588 1.00 2.16 O ATOM 622 NE2 GLN B 8 -5.182 -18.314 -8.412 1.00 2.22 N ATOM 0 H GLN B 8 -6.163 -16.344 -3.876 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.776 -15.349 -5.167 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.712 -17.069 -5.907 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.421 -15.600 -6.549 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.072 -15.695 -8.332 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -3.660 -15.603 -7.298 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -6.093 -17.895 -8.597 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -5.005 -19.284 -8.672 1.00 2.22 H new ATOM 631 N LYS B 9 -6.450 -13.476 -4.760 1.00 0.57 N ATOM 632 CA LYS B 9 -6.949 -12.109 -4.800 1.00 0.58 C ATOM 633 C LYS B 9 -6.064 -11.186 -3.974 1.00 0.50 C ATOM 634 O LYS B 9 -5.834 -10.035 -4.345 1.00 0.59 O ATOM 635 CB LYS B 9 -8.389 -12.054 -4.284 1.00 0.64 C ATOM 636 CG LYS B 9 -9.225 -10.962 -4.931 1.00 1.01 C ATOM 637 CD LYS B 9 -10.711 -11.199 -4.714 1.00 1.26 C ATOM 638 CE LYS B 9 -11.495 -9.897 -4.771 1.00 1.86 C ATOM 639 NZ LYS B 9 -11.184 -9.114 -5.999 1.00 2.37 N ATOM 0 H LYS B 9 -7.097 -14.148 -4.348 1.00 0.57 H new ATOM 0 HA LYS B 9 -6.930 -11.770 -5.836 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.866 -13.018 -4.460 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.374 -11.898 -3.205 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -8.945 -9.994 -4.516 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.013 -10.924 -6.000 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.086 -11.885 -5.473 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.867 -11.677 -3.747 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -12.563 -10.115 -4.740 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -11.266 -9.297 -3.890 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -11.876 -8.345 -6.105 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -10.228 -8.712 -5.922 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -11.231 -9.738 -6.830 1.00 2.37 H new ATOM 653 N ILE B 10 -5.564 -11.696 -2.852 1.00 0.41 N ATOM 654 CA ILE B 10 -4.701 -10.908 -1.982 1.00 0.38 C ATOM 655 C ILE B 10 -3.344 -10.670 -2.627 1.00 0.36 C ATOM 656 O ILE B 10 -2.820 -9.559 -2.589 1.00 0.37 O ATOM 657 CB ILE B 10 -4.485 -11.569 -0.610 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.093 -13.040 -0.761 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.730 -11.432 0.249 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.680 -13.688 0.541 1.00 1.11 C ATOM 0 H ILE B 10 -5.741 -12.646 -2.526 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.214 -9.958 -1.831 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.663 -11.053 -0.114 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.934 -13.591 -1.182 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.272 -13.118 -1.474 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.559 -11.905 1.216 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.956 -10.376 0.397 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.570 -11.916 -0.248 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.415 -14.730 0.361 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.819 -13.161 0.953 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.507 -13.641 1.249 1.00 1.11 H new ATOM 672 N ASP B 11 -2.779 -11.714 -3.230 1.00 0.39 N ATOM 673 CA ASP B 11 -1.483 -11.597 -3.890 1.00 0.47 C ATOM 674 C ASP B 11 -1.485 -10.393 -4.820 1.00 0.48 C ATOM 675 O ASP B 11 -0.479 -9.695 -4.971 1.00 0.52 O ATOM 676 CB ASP B 11 -1.167 -12.870 -4.679 1.00 0.58 C ATOM 677 CG ASP B 11 -0.607 -13.971 -3.799 1.00 0.84 C ATOM 678 OD1 ASP B 11 -1.140 -14.171 -2.688 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.365 -14.632 -4.222 1.00 1.45 O ATOM 0 H ASP B 11 -3.196 -12.644 -3.275 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.713 -11.461 -3.130 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.074 -13.225 -5.168 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -0.450 -12.638 -5.466 1.00 0.58 H new ATOM 684 N ASP B 12 -2.642 -10.141 -5.419 1.00 0.48 N ATOM 685 CA ASP B 12 -2.800 -9.005 -6.315 1.00 0.53 C ATOM 686 C ASP B 12 -2.687 -7.715 -5.518 1.00 0.49 C ATOM 687 O ASP B 12 -1.984 -6.782 -5.909 1.00 0.54 O ATOM 688 CB ASP B 12 -4.152 -9.069 -7.029 1.00 0.60 C ATOM 689 CG ASP B 12 -4.054 -9.728 -8.392 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.568 -10.876 -8.461 1.00 1.32 O ATOM 691 OD2 ASP B 12 -4.464 -9.096 -9.388 1.00 1.44 O ATOM 0 H ASP B 12 -3.482 -10.707 -5.300 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.014 -9.034 -7.070 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.861 -9.621 -6.411 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.548 -8.060 -7.144 1.00 0.60 H new ATOM 696 N ILE B 13 -3.371 -7.684 -4.380 1.00 0.43 N ATOM 697 CA ILE B 13 -3.340 -6.528 -3.504 1.00 0.44 C ATOM 698 C ILE B 13 -1.919 -6.273 -3.019 1.00 0.42 C ATOM 699 O ILE B 13 -1.430 -5.151 -3.076 1.00 0.45 O ATOM 700 CB ILE B 13 -4.264 -6.716 -2.286 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.660 -7.151 -2.739 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.338 -5.431 -1.472 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.666 -7.240 -1.612 1.00 0.50 C ATOM 0 H ILE B 13 -3.954 -8.451 -4.045 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.695 -5.673 -4.079 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.850 -7.499 -1.651 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.026 -6.446 -3.486 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.587 -8.123 -3.227 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.995 -5.580 -0.615 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.341 -5.164 -1.123 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.732 -4.628 -2.095 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.631 -7.554 -2.010 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.324 -7.967 -0.875 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.769 -6.264 -1.138 1.00 0.50 H new ATOM 715 N ASP B 14 -1.258 -7.330 -2.551 1.00 0.40 N ATOM 716 CA ASP B 14 0.115 -7.224 -2.063 1.00 0.43 C ATOM 717 C ASP B 14 0.992 -6.472 -3.058 1.00 0.46 C ATOM 718 O ASP B 14 1.930 -5.774 -2.671 1.00 0.48 O ATOM 719 CB ASP B 14 0.695 -8.616 -1.806 1.00 0.44 C ATOM 720 CG ASP B 14 1.702 -8.624 -0.673 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.676 -7.684 0.150 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.516 -9.568 -0.608 1.00 1.32 O ATOM 0 H ASP B 14 -1.651 -8.270 -2.500 1.00 0.40 H new ATOM 0 HA ASP B 14 0.098 -6.665 -1.127 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.115 -9.307 -1.573 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.173 -8.981 -2.715 1.00 0.44 H new ATOM 727 N HIS B 15 0.673 -6.609 -4.341 1.00 0.47 N ATOM 728 CA HIS B 15 1.426 -5.935 -5.387 1.00 0.52 C ATOM 729 C HIS B 15 1.059 -4.458 -5.436 1.00 0.53 C ATOM 730 O HIS B 15 1.868 -3.616 -5.827 1.00 0.56 O ATOM 731 CB HIS B 15 1.150 -6.584 -6.743 1.00 0.56 C ATOM 732 CG HIS B 15 2.213 -6.314 -7.762 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.356 -5.595 -7.485 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.302 -6.671 -9.066 1.00 1.01 C ATOM 735 CE1 HIS B 15 4.102 -5.521 -8.574 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.485 -6.167 -9.546 1.00 1.19 N ATOM 0 H HIS B 15 -0.101 -7.181 -4.679 1.00 0.47 H new ATOM 0 HA HIS B 15 2.488 -6.028 -5.161 1.00 0.52 H new ATOM 0 HB2 HIS B 15 1.052 -7.661 -6.608 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.194 -6.222 -7.122 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.577 -7.245 -9.624 1.00 1.01 H new ATOM 0 HE1 HIS B 15 5.054 -5.018 -8.655 1.00 1.12 H new ATOM 0 HE2 HIS B 15 3.831 -6.274 -10.499 1.00 1.19 H new ATOM 745 N GLU B 16 -0.170 -4.153 -5.034 1.00 0.52 N ATOM 746 CA GLU B 16 -0.652 -2.780 -5.032 1.00 0.56 C ATOM 747 C GLU B 16 -0.260 -2.066 -3.743 1.00 0.57 C ATOM 748 O GLU B 16 0.025 -0.869 -3.747 1.00 0.64 O ATOM 749 CB GLU B 16 -2.172 -2.753 -5.201 1.00 0.58 C ATOM 750 CG GLU B 16 -2.683 -3.715 -6.262 1.00 0.59 C ATOM 751 CD GLU B 16 -2.580 -3.146 -7.664 1.00 1.29 C ATOM 752 OE1 GLU B 16 -1.689 -2.304 -7.899 1.00 1.99 O ATOM 753 OE2 GLU B 16 -3.391 -3.544 -8.527 1.00 2.03 O ATOM 0 H GLU B 16 -0.849 -4.839 -4.706 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.189 -2.258 -5.869 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.640 -2.996 -4.247 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.483 -1.741 -5.460 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.115 -4.644 -6.208 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.723 -3.964 -6.051 1.00 0.59 H new ATOM 760 N ILE B 17 -0.244 -2.810 -2.643 1.00 0.53 N ATOM 761 CA ILE B 17 0.115 -2.255 -1.344 1.00 0.57 C ATOM 762 C ILE B 17 1.564 -1.785 -1.340 1.00 0.57 C ATOM 763 O ILE B 17 1.913 -0.805 -0.680 1.00 0.61 O ATOM 764 CB ILE B 17 -0.079 -3.292 -0.218 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.458 -3.943 -0.320 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.099 -2.637 1.145 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.505 -5.348 0.236 1.00 1.06 C ATOM 0 H ILE B 17 -0.477 -3.803 -2.626 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.545 -1.407 -1.163 1.00 0.57 H new ATOM 0 HB ILE B 17 0.678 -4.068 -0.331 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.182 -3.326 0.212 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.764 -3.964 -1.366 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.041 -3.382 1.928 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.102 -2.217 1.219 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.637 -1.842 1.265 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.514 -5.748 0.130 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.805 -5.980 -0.312 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.230 -5.331 1.291 1.00 1.06 H new ATOM 779 N ALA B 18 2.404 -2.496 -2.084 1.00 0.53 N ATOM 780 CA ALA B 18 3.820 -2.163 -2.175 1.00 0.55 C ATOM 781 C ALA B 18 4.055 -1.022 -3.159 1.00 0.55 C ATOM 782 O ALA B 18 4.916 -0.171 -2.941 1.00 0.57 O ATOM 783 CB ALA B 18 4.623 -3.390 -2.586 1.00 0.58 C ATOM 0 H ALA B 18 2.127 -3.309 -2.634 1.00 0.53 H new ATOM 0 HA ALA B 18 4.155 -1.833 -1.191 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.679 -3.129 -2.651 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.489 -4.178 -1.845 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.277 -3.743 -3.557 1.00 0.58 H new ATOM 789 N ASP B 19 3.282 -1.010 -4.240 1.00 0.55 N ATOM 790 CA ASP B 19 3.406 0.030 -5.257 1.00 0.57 C ATOM 791 C ASP B 19 3.297 1.417 -4.631 1.00 0.55 C ATOM 792 O ASP B 19 4.067 2.320 -4.959 1.00 0.57 O ATOM 793 CB ASP B 19 2.329 -0.145 -6.330 1.00 0.61 C ATOM 794 CG ASP B 19 2.700 0.527 -7.637 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.912 0.648 -7.920 1.00 1.58 O ATOM 796 OD2 ASP B 19 1.781 0.935 -8.377 1.00 1.57 O ATOM 0 H ASP B 19 2.564 -1.707 -4.435 1.00 0.55 H new ATOM 0 HA ASP B 19 4.388 -0.064 -5.720 1.00 0.57 H new ATOM 0 HB2 ASP B 19 2.164 -1.208 -6.505 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.388 0.268 -5.967 1.00 0.61 H new ATOM 801 N LEU B 20 2.338 1.576 -3.725 1.00 0.52 N ATOM 802 CA LEU B 20 2.132 2.851 -3.050 1.00 0.52 C ATOM 803 C LEU B 20 3.281 3.150 -2.093 1.00 0.50 C ATOM 804 O LEU B 20 3.866 4.232 -2.130 1.00 0.50 O ATOM 805 CB LEU B 20 0.806 2.843 -2.289 1.00 0.57 C ATOM 806 CG LEU B 20 -0.380 2.237 -3.044 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.682 2.561 -2.331 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.421 2.740 -4.481 1.00 0.62 C ATOM 0 H LEU B 20 1.692 0.839 -3.442 1.00 0.52 H new ATOM 0 HA LEU B 20 2.100 3.634 -3.808 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.943 2.291 -1.359 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.556 3.869 -2.017 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.254 1.155 -3.066 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.516 2.123 -2.880 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.656 2.150 -1.322 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.809 3.642 -2.279 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.272 2.296 -4.998 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.521 3.825 -4.484 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.500 2.459 -4.991 1.00 0.62 H new ATOM 820 N GLN B 21 3.597 2.184 -1.235 1.00 0.51 N ATOM 821 CA GLN B 21 4.676 2.344 -0.265 1.00 0.52 C ATOM 822 C GLN B 21 5.967 2.788 -0.947 1.00 0.51 C ATOM 823 O GLN B 21 6.762 3.529 -0.370 1.00 0.51 O ATOM 824 CB GLN B 21 4.911 1.034 0.489 1.00 0.56 C ATOM 825 CG GLN B 21 5.345 1.231 1.932 1.00 0.88 C ATOM 826 CD GLN B 21 5.930 -0.027 2.544 1.00 1.31 C ATOM 827 OE1 GLN B 21 5.234 -0.782 3.222 1.00 1.98 O ATOM 828 NE2 GLN B 21 7.215 -0.258 2.305 1.00 1.93 N ATOM 0 H GLN B 21 3.121 1.283 -1.192 1.00 0.51 H new ATOM 0 HA GLN B 21 4.378 3.117 0.443 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.994 0.445 0.472 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.672 0.455 -0.034 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.084 2.031 1.979 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.488 1.554 2.524 1.00 0.88 H new ATOM 0 HE21 GLN B 21 7.754 0.396 1.737 1.00 1.93 H new ATOM 0 HE22 GLN B 21 7.664 -1.089 2.689 1.00 1.93 H new ATOM 837 N ALA B 22 6.165 2.334 -2.180 1.00 0.52 N ATOM 838 CA ALA B 22 7.356 2.687 -2.942 1.00 0.55 C ATOM 839 C ALA B 22 7.284 4.131 -3.426 1.00 0.54 C ATOM 840 O ALA B 22 8.308 4.804 -3.556 1.00 0.62 O ATOM 841 CB ALA B 22 7.530 1.741 -4.121 1.00 0.60 C ATOM 0 H ALA B 22 5.516 1.721 -2.673 1.00 0.52 H new ATOM 0 HA ALA B 22 8.221 2.591 -2.286 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.424 2.017 -4.680 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.632 0.719 -3.756 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.659 1.808 -4.773 1.00 0.60 H new ATOM 847 N LYS B 23 6.070 4.602 -3.692 1.00 0.54 N ATOM 848 CA LYS B 23 5.864 5.966 -4.161 1.00 0.55 C ATOM 849 C LYS B 23 6.100 6.973 -3.038 1.00 0.49 C ATOM 850 O LYS B 23 6.625 8.062 -3.268 1.00 0.55 O ATOM 851 CB LYS B 23 4.448 6.127 -4.720 1.00 0.59 C ATOM 852 CG LYS B 23 4.405 6.272 -6.233 1.00 0.69 C ATOM 853 CD LYS B 23 3.893 5.005 -6.902 1.00 0.76 C ATOM 854 CE LYS B 23 2.432 5.137 -7.302 1.00 0.96 C ATOM 855 NZ LYS B 23 1.781 3.809 -7.476 1.00 1.43 N ATOM 0 H LYS B 23 5.213 4.058 -3.590 1.00 0.54 H new ATOM 0 HA LYS B 23 6.585 6.162 -4.955 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.851 5.263 -4.429 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.984 7.003 -4.266 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.762 7.111 -6.501 1.00 0.69 H new ATOM 0 HG3 LYS B 23 5.403 6.503 -6.606 1.00 0.69 H new ATOM 0 HD2 LYS B 23 4.495 4.790 -7.785 1.00 0.76 H new ATOM 0 HD3 LYS B 23 4.010 4.161 -6.223 1.00 0.76 H new ATOM 0 HE2 LYS B 23 1.898 5.706 -6.541 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.360 5.701 -8.232 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 0.818 3.940 -7.846 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 2.334 3.236 -8.145 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 1.736 3.322 -6.558 1.00 1.43 H new ATOM 869 N ARG B 24 5.709 6.600 -1.824 1.00 0.45 N ATOM 870 CA ARG B 24 5.878 7.472 -0.667 1.00 0.47 C ATOM 871 C ARG B 24 7.355 7.648 -0.325 1.00 0.52 C ATOM 872 O ARG B 24 7.808 8.757 -0.040 1.00 0.60 O ATOM 873 CB ARG B 24 5.127 6.902 0.539 1.00 0.55 C ATOM 874 CG ARG B 24 5.299 7.723 1.808 1.00 1.05 C ATOM 875 CD ARG B 24 3.989 7.864 2.566 1.00 1.09 C ATOM 876 NE ARG B 24 3.901 9.138 3.273 1.00 1.29 N ATOM 877 CZ ARG B 24 4.653 9.458 4.323 1.00 1.81 C ATOM 878 NH1 ARG B 24 5.550 8.598 4.791 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.508 10.639 4.907 1.00 2.12 N ATOM 0 H ARG B 24 5.274 5.701 -1.616 1.00 0.45 H new ATOM 0 HA ARG B 24 5.465 8.449 -0.917 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.066 6.838 0.299 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.473 5.885 0.724 1.00 0.55 H new ATOM 0 HG2 ARG B 24 6.042 7.250 2.450 1.00 1.05 H new ATOM 0 HG3 ARG B 24 5.681 8.712 1.553 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.156 7.778 1.869 1.00 1.09 H new ATOM 0 HD3 ARG B 24 3.893 7.046 3.280 1.00 1.09 H new ATOM 0 HE ARG B 24 3.222 9.824 2.942 1.00 1.29 H new ATOM 0 HH11 ARG B 24 5.665 7.688 4.345 1.00 2.28 H new ATOM 0 HH12 ARG B 24 6.124 8.848 5.596 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.820 11.303 4.552 1.00 2.12 H new ATOM 0 HH22 ARG B 24 5.085 10.884 5.712 1.00 2.12 H new ATOM 893 N THR B 25 8.101 6.549 -0.352 1.00 0.52 N ATOM 894 CA THR B 25 9.525 6.581 -0.039 1.00 0.60 C ATOM 895 C THR B 25 10.293 7.427 -1.048 1.00 0.61 C ATOM 896 O THR B 25 11.014 8.353 -0.674 1.00 0.67 O ATOM 897 CB THR B 25 10.097 5.166 -0.020 1.00 0.64 C ATOM 898 OG1 THR B 25 9.076 4.214 0.217 1.00 0.70 O ATOM 899 CG2 THR B 25 11.166 4.967 1.031 1.00 0.75 C ATOM 0 H THR B 25 7.743 5.624 -0.588 1.00 0.52 H new ATOM 0 HA THR B 25 9.637 7.031 0.948 1.00 0.60 H new ATOM 0 HB THR B 25 10.547 5.024 -1.003 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.609 4.019 -0.622 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.530 3.940 0.990 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.993 5.652 0.844 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.747 5.165 2.018 1.00 0.75 H new ATOM 907 N ARG B 26 10.138 7.105 -2.330 1.00 0.61 N ATOM 908 CA ARG B 26 10.823 7.837 -3.390 1.00 0.68 C ATOM 909 C ARG B 26 10.629 9.338 -3.209 1.00 0.64 C ATOM 910 O ARG B 26 11.576 10.119 -3.325 1.00 0.71 O ATOM 911 CB ARG B 26 10.310 7.399 -4.762 1.00 0.72 C ATOM 912 CG ARG B 26 8.810 7.574 -4.939 1.00 0.67 C ATOM 913 CD ARG B 26 8.367 7.191 -6.342 1.00 1.10 C ATOM 914 NE ARG B 26 9.076 7.954 -7.368 1.00 1.56 N ATOM 915 CZ ARG B 26 9.154 7.586 -8.645 1.00 2.14 C ATOM 916 NH1 ARG B 26 8.568 6.469 -9.058 1.00 2.60 N ATOM 917 NH2 ARG B 26 9.819 8.338 -9.510 1.00 2.89 N ATOM 0 H ARG B 26 9.545 6.343 -2.659 1.00 0.61 H new ATOM 0 HA ARG B 26 11.888 7.613 -3.330 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.827 7.971 -5.533 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.565 6.351 -4.918 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.282 6.960 -4.209 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.537 8.610 -4.740 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.539 6.126 -6.498 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.295 7.359 -6.442 1.00 1.10 H new ATOM 0 HE ARG B 26 9.538 8.819 -7.089 1.00 1.56 H new ATOM 0 HH11 ARG B 26 8.055 5.888 -8.396 1.00 2.60 H new ATOM 0 HH12 ARG B 26 8.631 6.192 -10.038 1.00 2.60 H new ATOM 0 HH21 ARG B 26 10.270 9.198 -9.197 1.00 2.89 H new ATOM 0 HH22 ARG B 26 9.880 8.057 -10.489 1.00 2.89 H new ATOM 931 N LEU B 27 9.399 9.729 -2.904 1.00 0.57 N ATOM 932 CA LEU B 27 9.086 11.132 -2.687 1.00 0.55 C ATOM 933 C LEU B 27 9.880 11.664 -1.500 1.00 0.56 C ATOM 934 O LEU B 27 10.357 12.798 -1.515 1.00 0.61 O ATOM 935 CB LEU B 27 7.587 11.321 -2.448 1.00 0.51 C ATOM 936 CG LEU B 27 6.783 11.740 -3.680 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.210 10.522 -4.385 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.672 12.705 -3.290 1.00 1.34 C ATOM 0 H LEU B 27 8.606 9.096 -2.802 1.00 0.57 H new ATOM 0 HA LEU B 27 9.363 11.692 -3.580 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.175 10.388 -2.064 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.450 12.073 -1.671 1.00 0.51 H new ATOM 0 HG LEU B 27 7.455 12.250 -4.370 1.00 0.60 H new ATOM 0 HD11 LEU B 27 5.642 10.841 -5.259 1.00 1.38 H new ATOM 0 HD12 LEU B 27 7.023 9.868 -4.700 1.00 1.38 H new ATOM 0 HD13 LEU B 27 5.554 9.982 -3.703 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.111 12.992 -4.179 1.00 1.34 H new ATOM 0 HD22 LEU B 27 5.003 12.221 -2.579 1.00 1.34 H new ATOM 0 HD23 LEU B 27 6.106 13.594 -2.832 1.00 1.34 H new ATOM 950 N VAL B 28 10.037 10.825 -0.478 1.00 0.57 N ATOM 951 CA VAL B 28 10.791 11.209 0.706 1.00 0.63 C ATOM 952 C VAL B 28 12.249 11.443 0.344 1.00 0.73 C ATOM 953 O VAL B 28 12.855 12.430 0.761 1.00 0.79 O ATOM 954 CB VAL B 28 10.712 10.136 1.804 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.374 10.628 3.082 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.266 9.736 2.063 1.00 0.63 C ATOM 0 H VAL B 28 9.653 9.880 -0.449 1.00 0.57 H new ATOM 0 HA VAL B 28 10.348 12.128 1.090 1.00 0.63 H new ATOM 0 HB VAL B 28 11.251 9.253 1.460 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.308 9.855 3.847 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.422 10.855 2.885 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.867 11.528 3.431 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.233 8.976 2.843 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.699 10.610 2.383 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.830 9.336 1.148 1.00 0.63 H new ATOM 966 N GLN B 29 12.801 10.533 -0.454 1.00 0.80 N ATOM 967 CA GLN B 29 14.184 10.647 -0.896 1.00 0.92 C ATOM 968 C GLN B 29 14.421 12.022 -1.509 1.00 0.94 C ATOM 969 O GLN B 29 15.532 12.551 -1.473 1.00 1.02 O ATOM 970 CB GLN B 29 14.512 9.553 -1.915 1.00 1.05 C ATOM 971 CG GLN B 29 14.806 8.203 -1.283 1.00 1.34 C ATOM 972 CD GLN B 29 15.960 8.258 -0.301 1.00 1.63 C ATOM 973 OE1 GLN B 29 17.024 8.796 -0.605 1.00 2.33 O ATOM 974 NE2 GLN B 29 15.754 7.698 0.886 1.00 1.99 N ATOM 0 H GLN B 29 12.311 9.711 -0.806 1.00 0.80 H new ATOM 0 HA GLN B 29 14.838 10.524 -0.033 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.675 9.447 -2.605 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.374 9.864 -2.505 1.00 1.05 H new ATOM 0 HG2 GLN B 29 13.914 7.844 -0.770 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.035 7.481 -2.067 1.00 1.34 H new ATOM 0 HE21 GLN B 29 14.856 7.263 1.096 1.00 1.99 H new ATOM 0 HE22 GLN B 29 16.494 7.703 1.588 1.00 1.99 H new ATOM 983 N GLN B 30 13.355 12.599 -2.060 1.00 0.93 N ATOM 984 CA GLN B 30 13.428 13.918 -2.667 1.00 1.05 C ATOM 985 C GLN B 30 13.472 14.998 -1.590 1.00 1.03 C ATOM 986 O GLN B 30 14.097 16.043 -1.769 1.00 1.16 O ATOM 987 CB GLN B 30 12.228 14.147 -3.589 1.00 1.14 C ATOM 988 CG GLN B 30 12.569 14.922 -4.850 1.00 1.56 C ATOM 989 CD GLN B 30 11.851 14.388 -6.074 1.00 1.85 C ATOM 990 OE1 GLN B 30 12.471 13.816 -6.971 1.00 2.32 O ATOM 991 NE2 GLN B 30 10.536 14.572 -6.118 1.00 2.39 N ATOM 0 H GLN B 30 12.431 12.169 -2.096 1.00 0.93 H new ATOM 0 HA GLN B 30 14.342 13.975 -3.258 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.806 13.182 -3.869 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.456 14.685 -3.039 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.308 15.971 -4.709 1.00 1.56 H new ATOM 0 HG3 GLN B 30 13.645 14.881 -5.018 1.00 1.56 H new ATOM 0 HE21 GLN B 30 10.062 15.051 -5.352 1.00 2.39 H new ATOM 0 HE22 GLN B 30 10.000 14.234 -6.917 1.00 2.39 H new ATOM 1000 N HIS B 31 12.811 14.733 -0.462 1.00 0.92 N ATOM 1001 CA HIS B 31 12.788 15.685 0.645 1.00 1.01 C ATOM 1002 C HIS B 31 12.975 14.974 1.986 1.00 1.11 C ATOM 1003 O HIS B 31 12.097 15.012 2.848 1.00 1.33 O ATOM 1004 CB HIS B 31 11.482 16.484 0.650 1.00 1.26 C ATOM 1005 CG HIS B 31 10.272 15.658 0.948 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.810 14.679 0.101 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.422 15.670 2.004 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.728 14.129 0.617 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.472 14.707 1.774 1.00 3.18 N ATOM 0 H HIS B 31 12.289 13.873 -0.293 1.00 0.92 H new ATOM 0 HA HIS B 31 13.619 16.376 0.503 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.557 17.281 1.389 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.355 16.961 -0.322 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.237 14.419 -0.788 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.482 16.317 2.866 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.148 13.337 0.167 1.00 2.71 H new