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 Single : A 8 GLN : amide:sc= -0.903 K(o=-0.9,f=-5!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.16 X(o=-0.16,f=-0.51) USER MOD Single : A 21 GLN : amide:sc= -0.278 K(o=-0.28,f=-2.6!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.376 USER MOD Single : B 8 GLN : amide:sc= -0.365 K(o=-0.36,f=-2.2!) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.0902 X(o=-0.09,f=-0.56) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : B 23 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.048) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.0498 USER MOD Single : B 29 GLN : amide:sc= -1.95 K(o=-1.9,f=-11!) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -3.55! C(o=-3.5!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.111 16.386 0.866 1.00 0.66 N ATOM 72 CA GLU A 7 5.708 15.864 2.168 1.00 0.63 C ATOM 73 C GLU A 7 4.189 15.800 2.279 1.00 0.59 C ATOM 74 O GLU A 7 3.643 14.951 2.983 1.00 0.56 O ATOM 75 CB GLU A 7 6.278 16.739 3.288 1.00 0.76 C ATOM 76 CG GLU A 7 6.805 15.944 4.472 1.00 0.78 C ATOM 77 CD GLU A 7 7.577 16.805 5.454 1.00 1.41 C ATOM 78 OE1 GLU A 7 7.091 17.905 5.787 1.00 2.15 O ATOM 79 OE2 GLU A 7 8.667 16.377 5.888 1.00 1.96 O ATOM 0 HA GLU A 7 6.104 14.854 2.268 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.084 17.352 2.885 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.502 17.421 3.635 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.970 15.470 4.988 1.00 0.78 H new ATOM 0 HG3 GLU A 7 7.451 15.144 4.110 1.00 0.78 H new ATOM 86 N GLN A 8 3.512 16.697 1.572 1.00 0.64 N ATOM 87 CA GLN A 8 2.057 16.734 1.583 1.00 0.64 C ATOM 88 C GLN A 8 1.499 15.696 0.620 1.00 0.58 C ATOM 89 O GLN A 8 0.519 15.011 0.918 1.00 0.60 O ATOM 90 CB GLN A 8 1.560 18.127 1.199 1.00 0.74 C ATOM 91 CG GLN A 8 0.051 18.283 1.287 1.00 1.08 C ATOM 92 CD GLN A 8 -0.447 18.346 2.717 1.00 1.55 C ATOM 93 OE1 GLN A 8 -0.013 17.574 3.573 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.362 19.271 2.985 1.00 2.21 N ATOM 0 H GLN A 8 3.948 17.408 0.985 1.00 0.64 H new ATOM 0 HA GLN A 8 1.709 16.503 2.590 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.031 18.863 1.850 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.881 18.350 0.181 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.248 19.190 0.762 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.427 17.447 0.776 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -1.693 19.890 2.245 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.733 19.362 3.931 1.00 2.21 H new ATOM 103 N LYS A 9 2.141 15.580 -0.537 1.00 0.56 N ATOM 104 CA LYS A 9 1.724 14.623 -1.551 1.00 0.54 C ATOM 105 C LYS A 9 1.830 13.198 -1.022 1.00 0.47 C ATOM 106 O LYS A 9 1.025 12.336 -1.372 1.00 0.52 O ATOM 107 CB LYS A 9 2.576 14.778 -2.812 1.00 0.59 C ATOM 108 CG LYS A 9 2.045 14.000 -4.005 1.00 0.86 C ATOM 109 CD LYS A 9 3.059 13.957 -5.138 1.00 1.16 C ATOM 110 CE LYS A 9 2.735 14.981 -6.215 1.00 1.65 C ATOM 111 NZ LYS A 9 2.982 14.445 -7.582 1.00 2.42 N ATOM 0 H LYS A 9 2.954 16.139 -0.795 1.00 0.56 H new ATOM 0 HA LYS A 9 0.682 14.824 -1.802 1.00 0.54 H new ATOM 0 HB2 LYS A 9 2.633 15.834 -3.074 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.592 14.448 -2.597 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.798 12.984 -3.697 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.122 14.459 -4.359 1.00 0.86 H new ATOM 0 HD2 LYS A 9 4.057 14.147 -4.742 1.00 1.16 H new ATOM 0 HD3 LYS A 9 3.075 12.959 -5.576 1.00 1.16 H new ATOM 0 HE2 LYS A 9 1.692 15.283 -6.127 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.340 15.874 -6.060 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 2.749 15.173 -8.288 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 3.983 14.180 -7.675 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 2.386 13.607 -7.739 1.00 2.42 H new ATOM 125 N ILE A 10 2.826 12.956 -0.173 1.00 0.42 N ATOM 126 CA ILE A 10 3.023 11.631 0.400 1.00 0.38 C ATOM 127 C ILE A 10 1.949 11.311 1.428 1.00 0.38 C ATOM 128 O ILE A 10 1.410 10.207 1.444 1.00 0.38 O ATOM 129 CB ILE A 10 4.401 11.477 1.065 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.687 12.632 2.027 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.491 11.373 0.011 1.00 0.46 C ATOM 132 CD1 ILE A 10 5.919 12.416 2.877 1.00 0.95 C ATOM 0 H ILE A 10 3.503 13.656 0.130 1.00 0.42 H new ATOM 0 HA ILE A 10 2.959 10.932 -0.434 1.00 0.38 H new ATOM 0 HB ILE A 10 4.392 10.556 1.647 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.807 13.551 1.454 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.825 12.774 2.679 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.460 11.265 0.499 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.304 10.505 -0.621 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.492 12.275 -0.601 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.062 13.273 3.535 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.794 11.515 3.477 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.791 12.304 2.232 1.00 0.95 H new ATOM 144 N ASP A 11 1.631 12.280 2.283 1.00 0.41 N ATOM 145 CA ASP A 11 0.609 12.082 3.305 1.00 0.46 C ATOM 146 C ASP A 11 -0.658 11.532 2.664 1.00 0.46 C ATOM 147 O ASP A 11 -1.370 10.710 3.249 1.00 0.50 O ATOM 148 CB ASP A 11 0.307 13.398 4.024 1.00 0.54 C ATOM 149 CG ASP A 11 -0.065 13.190 5.479 1.00 0.75 C ATOM 150 OD1 ASP A 11 0.851 12.970 6.300 1.00 1.32 O ATOM 151 OD2 ASP A 11 -1.271 13.247 5.798 1.00 1.48 O ATOM 0 H ASP A 11 2.063 13.204 2.288 1.00 0.41 H new ATOM 0 HA ASP A 11 0.980 11.367 4.039 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.179 14.050 3.964 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.509 13.909 3.513 1.00 0.54 H new ATOM 156 N ASP A 12 -0.913 11.975 1.440 1.00 0.46 N ATOM 157 CA ASP A 12 -2.075 11.518 0.695 1.00 0.51 C ATOM 158 C ASP A 12 -1.916 10.043 0.369 1.00 0.48 C ATOM 159 O ASP A 12 -2.828 9.240 0.579 1.00 0.52 O ATOM 160 CB ASP A 12 -2.240 12.329 -0.593 1.00 0.56 C ATOM 161 CG ASP A 12 -3.176 13.508 -0.417 1.00 0.70 C ATOM 162 OD1 ASP A 12 -2.696 14.596 -0.035 1.00 1.41 O ATOM 163 OD2 ASP A 12 -4.390 13.344 -0.662 1.00 1.28 O ATOM 0 H ASP A 12 -0.331 12.650 0.944 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.967 11.660 1.304 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.264 12.689 -0.920 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.621 11.680 -1.381 1.00 0.56 H new ATOM 168 N ILE A 13 -0.736 9.689 -0.124 1.00 0.43 N ATOM 169 CA ILE A 13 -0.435 8.310 -0.460 1.00 0.44 C ATOM 170 C ILE A 13 -0.536 7.430 0.779 1.00 0.44 C ATOM 171 O ILE A 13 -1.147 6.369 0.744 1.00 0.47 O ATOM 172 CB ILE A 13 0.974 8.171 -1.069 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.152 9.154 -2.227 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.215 6.741 -1.533 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.480 9.019 -2.941 1.00 0.47 C ATOM 0 H ILE A 13 0.028 10.342 -0.299 1.00 0.43 H new ATOM 0 HA ILE A 13 -1.166 7.988 -1.202 1.00 0.44 H new ATOM 0 HB ILE A 13 1.710 8.408 -0.301 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.346 9.005 -2.946 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.056 10.171 -1.847 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.215 6.661 -1.960 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.128 6.063 -0.684 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.475 6.474 -2.288 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.534 9.748 -3.750 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.292 9.198 -2.236 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.571 8.014 -3.352 1.00 0.47 H new ATOM 187 N ASP A 14 0.060 7.889 1.878 1.00 0.43 N ATOM 188 CA ASP A 14 0.032 7.146 3.136 1.00 0.47 C ATOM 189 C ASP A 14 -1.382 6.682 3.466 1.00 0.51 C ATOM 190 O ASP A 14 -1.576 5.616 4.051 1.00 0.55 O ATOM 191 CB ASP A 14 0.574 8.011 4.275 1.00 0.49 C ATOM 192 CG ASP A 14 1.391 7.211 5.269 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.114 6.289 4.838 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.308 7.507 6.480 1.00 1.26 O ATOM 0 H ASP A 14 0.568 8.772 1.923 1.00 0.43 H new ATOM 0 HA ASP A 14 0.665 6.266 3.021 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.191 8.808 3.860 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.258 8.488 4.793 1.00 0.49 H new ATOM 199 N HIS A 15 -2.367 7.485 3.080 1.00 0.51 N ATOM 200 CA HIS A 15 -3.760 7.147 3.331 1.00 0.56 C ATOM 201 C HIS A 15 -4.230 6.072 2.359 1.00 0.57 C ATOM 202 O HIS A 15 -5.115 5.276 2.675 1.00 0.62 O ATOM 203 CB HIS A 15 -4.641 8.389 3.199 1.00 0.59 C ATOM 204 CG HIS A 15 -5.968 8.257 3.881 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.174 7.443 4.975 1.00 0.87 N ATOM 206 CD2 HIS A 15 -7.161 8.841 3.619 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.437 7.531 5.355 1.00 1.04 C ATOM 208 NE2 HIS A 15 -8.056 8.373 4.550 1.00 1.11 N ATOM 0 H HIS A 15 -2.226 8.371 2.594 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.842 6.762 4.348 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -4.111 9.246 3.615 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.804 8.598 2.142 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -7.370 9.544 2.826 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.886 7.003 6.184 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -9.040 8.634 4.609 1.00 1.11 H new ATOM 217 N GLU A 16 -3.629 6.057 1.174 1.00 0.54 N ATOM 218 CA GLU A 16 -3.986 5.082 0.155 1.00 0.57 C ATOM 219 C GLU A 16 -3.238 3.770 0.369 1.00 0.57 C ATOM 220 O GLU A 16 -3.760 2.694 0.088 1.00 0.63 O ATOM 221 CB GLU A 16 -3.683 5.635 -1.239 1.00 0.56 C ATOM 222 CG GLU A 16 -4.080 7.090 -1.415 1.00 0.57 C ATOM 223 CD GLU A 16 -3.425 7.732 -2.622 1.00 1.30 C ATOM 224 OE1 GLU A 16 -2.392 7.206 -3.087 1.00 2.07 O ATOM 225 OE2 GLU A 16 -3.944 8.761 -3.104 1.00 1.99 O ATOM 0 H GLU A 16 -2.894 6.708 0.898 1.00 0.54 H new ATOM 0 HA GLU A 16 -5.055 4.886 0.236 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.616 5.531 -1.438 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -4.206 5.032 -1.982 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -5.163 7.157 -1.516 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.808 7.648 -0.519 1.00 0.57 H new ATOM 232 N ILE A 17 -2.014 3.872 0.873 1.00 0.54 N ATOM 233 CA ILE A 17 -1.187 2.702 1.132 1.00 0.57 C ATOM 234 C ILE A 17 -1.811 1.831 2.216 1.00 0.59 C ATOM 235 O ILE A 17 -1.709 0.604 2.184 1.00 0.62 O ATOM 236 CB ILE A 17 0.233 3.106 1.574 1.00 0.59 C ATOM 237 CG1 ILE A 17 0.821 4.131 0.605 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.132 1.882 1.664 1.00 0.66 C ATOM 239 CD1 ILE A 17 1.845 5.046 1.240 1.00 0.94 C ATOM 0 H ILE A 17 -1.571 4.759 1.111 1.00 0.54 H new ATOM 0 HA ILE A 17 -1.123 2.140 0.200 1.00 0.57 H new ATOM 0 HB ILE A 17 0.171 3.560 2.563 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.284 3.605 -0.230 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.012 4.735 0.193 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.131 2.186 1.977 1.00 0.66 H new ATOM 0 HG22 ILE A 17 0.721 1.182 2.391 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.189 1.400 0.688 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.219 5.747 0.494 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.382 5.599 2.057 1.00 0.94 H new ATOM 0 HD13 ILE A 17 2.673 4.452 1.627 1.00 0.94 H new ATOM 251 N ALA A 18 -2.455 2.483 3.178 1.00 0.58 N ATOM 252 CA ALA A 18 -3.098 1.787 4.284 1.00 0.61 C ATOM 253 C ALA A 18 -4.436 1.191 3.863 1.00 0.62 C ATOM 254 O ALA A 18 -4.811 0.107 4.310 1.00 0.66 O ATOM 255 CB ALA A 18 -3.288 2.735 5.460 1.00 0.65 C ATOM 0 H ALA A 18 -2.545 3.498 3.213 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.449 0.966 4.588 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.770 2.204 6.281 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -2.317 3.107 5.788 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.913 3.574 5.154 1.00 0.65 H new ATOM 261 N ASP A 19 -5.155 1.904 3.000 1.00 0.61 N ATOM 262 CA ASP A 19 -6.453 1.439 2.522 1.00 0.64 C ATOM 263 C ASP A 19 -6.337 0.049 1.906 1.00 0.61 C ATOM 264 O ASP A 19 -7.116 -0.851 2.225 1.00 0.66 O ATOM 265 CB ASP A 19 -7.024 2.421 1.497 1.00 0.66 C ATOM 266 CG ASP A 19 -8.526 2.580 1.623 1.00 1.09 C ATOM 267 OD1 ASP A 19 -9.033 2.543 2.765 1.00 1.64 O ATOM 268 OD2 ASP A 19 -9.195 2.742 0.581 1.00 1.79 O ATOM 0 H ASP A 19 -4.862 2.803 2.619 1.00 0.61 H new ATOM 0 HA ASP A 19 -7.130 1.383 3.375 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.547 3.393 1.624 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.781 2.075 0.492 1.00 0.66 H new ATOM 273 N LEU A 20 -5.359 -0.118 1.023 1.00 0.56 N ATOM 274 CA LEU A 20 -5.139 -1.400 0.362 1.00 0.54 C ATOM 275 C LEU A 20 -4.778 -2.481 1.373 1.00 0.52 C ATOM 276 O LEU A 20 -5.390 -3.549 1.399 1.00 0.50 O ATOM 277 CB LEU A 20 -4.033 -1.278 -0.687 1.00 0.58 C ATOM 278 CG LEU A 20 -4.080 -0.013 -1.547 1.00 0.58 C ATOM 279 CD1 LEU A 20 -3.183 -0.170 -2.762 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.507 0.298 -1.976 1.00 0.62 C ATOM 0 H LEU A 20 -4.707 0.616 0.748 1.00 0.56 H new ATOM 0 HA LEU A 20 -6.068 -1.686 -0.132 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -3.069 -1.316 -0.180 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -4.082 -2.146 -1.345 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.716 0.822 -0.948 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -3.226 0.737 -3.365 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -2.157 -0.342 -2.437 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -3.522 -1.018 -3.357 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.515 1.201 -2.586 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.902 -0.536 -2.557 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -6.127 0.451 -1.093 1.00 0.62 H new ATOM 292 N GLN A 21 -3.777 -2.199 2.202 1.00 0.54 N ATOM 293 CA GLN A 21 -3.330 -3.151 3.214 1.00 0.55 C ATOM 294 C GLN A 21 -4.507 -3.689 4.023 1.00 0.53 C ATOM 295 O GLN A 21 -4.482 -4.826 4.495 1.00 0.53 O ATOM 296 CB GLN A 21 -2.313 -2.494 4.148 1.00 0.60 C ATOM 297 CG GLN A 21 -1.420 -3.488 4.872 1.00 0.87 C ATOM 298 CD GLN A 21 0.031 -3.050 4.905 1.00 1.25 C ATOM 299 OE1 GLN A 21 0.368 -1.945 4.484 1.00 1.99 O ATOM 300 NE2 GLN A 21 0.900 -3.920 5.409 1.00 1.74 N ATOM 0 H GLN A 21 -3.260 -1.320 2.193 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.857 -3.988 2.701 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.689 -1.812 3.570 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.845 -1.892 4.885 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.780 -3.618 5.893 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -1.492 -4.459 4.382 1.00 0.87 H new ATOM 0 HE21 GLN A 21 0.576 -4.826 5.747 1.00 1.74 H new ATOM 0 HE22 GLN A 21 1.891 -3.681 5.458 1.00 1.74 H new ATOM 309 N ALA A 22 -5.540 -2.866 4.175 1.00 0.55 N ATOM 310 CA ALA A 22 -6.727 -3.262 4.923 1.00 0.57 C ATOM 311 C ALA A 22 -7.557 -4.268 4.136 1.00 0.55 C ATOM 312 O ALA A 22 -8.169 -5.168 4.711 1.00 0.65 O ATOM 313 CB ALA A 22 -7.563 -2.039 5.270 1.00 0.65 C ATOM 0 H ALA A 22 -5.579 -1.922 3.790 1.00 0.55 H new ATOM 0 HA ALA A 22 -6.404 -3.741 5.848 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -8.446 -2.349 5.828 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.971 -1.354 5.877 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.871 -1.537 4.353 1.00 0.65 H new ATOM 319 N LYS A 23 -7.575 -4.109 2.817 1.00 0.53 N ATOM 320 CA LYS A 23 -8.334 -5.004 1.950 1.00 0.55 C ATOM 321 C LYS A 23 -7.744 -6.410 1.958 1.00 0.50 C ATOM 322 O LYS A 23 -8.470 -7.398 1.842 1.00 0.57 O ATOM 323 CB LYS A 23 -8.362 -4.462 0.519 1.00 0.61 C ATOM 324 CG LYS A 23 -8.699 -2.982 0.431 1.00 0.70 C ATOM 325 CD LYS A 23 -9.989 -2.656 1.168 1.00 0.79 C ATOM 326 CE LYS A 23 -10.174 -1.155 1.328 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.725 -0.803 2.666 1.00 1.53 N ATOM 0 H LYS A 23 -7.073 -3.370 2.325 1.00 0.53 H new ATOM 0 HA LYS A 23 -9.353 -5.056 2.335 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -7.390 -4.632 0.057 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -9.093 -5.027 -0.059 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -7.881 -2.397 0.851 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -8.794 -2.692 -0.615 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -10.836 -3.072 0.623 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -9.978 -3.129 2.150 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -9.216 -0.654 1.187 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -10.844 -0.787 0.551 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.836 0.229 2.735 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -11.651 -1.260 2.791 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -10.073 -1.131 3.407 1.00 1.53 H new ATOM 341 N ARG A 24 -6.424 -6.499 2.091 1.00 0.46 N ATOM 342 CA ARG A 24 -5.744 -7.790 2.107 1.00 0.50 C ATOM 343 C ARG A 24 -6.018 -8.546 3.405 1.00 0.52 C ATOM 344 O ARG A 24 -6.336 -9.734 3.386 1.00 0.60 O ATOM 345 CB ARG A 24 -4.237 -7.596 1.928 1.00 0.61 C ATOM 346 CG ARG A 24 -3.738 -7.981 0.545 1.00 1.15 C ATOM 347 CD ARG A 24 -2.269 -8.370 0.568 1.00 1.41 C ATOM 348 NE ARG A 24 -2.061 -9.750 0.133 1.00 1.70 N ATOM 349 CZ ARG A 24 -1.045 -10.512 0.534 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.131 -10.033 1.369 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.939 -11.758 0.092 1.00 2.74 N ATOM 0 H ARG A 24 -5.805 -5.694 2.189 1.00 0.46 H new ATOM 0 HA ARG A 24 -6.133 -8.382 1.279 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.988 -6.552 2.118 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.711 -8.191 2.674 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -4.329 -8.813 0.163 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.883 -7.146 -0.140 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.706 -7.697 -0.079 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.877 -8.245 1.577 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.735 -10.154 -0.517 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.203 -9.074 1.709 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.644 -10.624 1.671 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.635 -12.131 -0.554 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -0.162 -12.343 0.398 1.00 2.74 H new ATOM 365 N THR A 25 -5.887 -7.850 4.529 1.00 0.53 N ATOM 366 CA THR A 25 -6.112 -8.456 5.836 1.00 0.60 C ATOM 367 C THR A 25 -7.525 -9.011 5.952 1.00 0.59 C ATOM 368 O THR A 25 -7.721 -10.176 6.296 1.00 0.67 O ATOM 369 CB THR A 25 -5.877 -7.431 6.941 1.00 0.66 C ATOM 370 OG1 THR A 25 -5.044 -6.380 6.485 1.00 0.77 O ATOM 371 CG2 THR A 25 -5.240 -8.020 8.180 1.00 0.81 C ATOM 0 H THR A 25 -5.626 -6.865 4.561 1.00 0.53 H new ATOM 0 HA THR A 25 -5.406 -9.279 5.945 1.00 0.60 H new ATOM 0 HB THR A 25 -6.868 -7.061 7.204 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.908 -5.733 7.209 1.00 0.77 H new ATOM 0 HG21 THR A 25 -5.101 -7.237 8.925 1.00 0.81 H new ATOM 0 HG22 THR A 25 -5.886 -8.798 8.587 1.00 0.81 H new ATOM 0 HG23 THR A 25 -4.273 -8.451 7.922 1.00 0.81 H new ATOM 379 N ARG A 26 -8.510 -8.165 5.666 1.00 0.56 N ATOM 380 CA ARG A 26 -9.910 -8.567 5.742 1.00 0.61 C ATOM 381 C ARG A 26 -10.142 -9.856 4.965 1.00 0.58 C ATOM 382 O ARG A 26 -10.814 -10.773 5.441 1.00 0.65 O ATOM 383 CB ARG A 26 -10.812 -7.455 5.204 1.00 0.64 C ATOM 384 CG ARG A 26 -10.506 -7.066 3.766 1.00 0.59 C ATOM 385 CD ARG A 26 -11.456 -5.990 3.267 1.00 1.02 C ATOM 386 NE ARG A 26 -11.660 -6.066 1.822 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.689 -5.510 1.187 1.00 1.88 C ATOM 388 NH1 ARG A 26 -13.608 -4.833 1.864 1.00 2.38 N ATOM 389 NH2 ARG A 26 -12.797 -5.629 -0.129 1.00 2.54 N ATOM 0 H ARG A 26 -8.364 -7.197 5.380 1.00 0.56 H new ATOM 0 HA ARG A 26 -10.159 -8.746 6.788 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.851 -7.777 5.271 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -10.709 -6.575 5.839 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.479 -6.708 3.695 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -10.582 -7.945 3.126 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -12.416 -6.090 3.774 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.060 -5.008 3.526 1.00 1.02 H new ATOM 0 HE ARG A 26 -10.973 -6.576 1.267 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -13.528 -4.737 2.876 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -14.394 -4.409 1.372 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -12.092 -6.146 -0.654 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -13.585 -5.203 -0.617 1.00 2.54 H new ATOM 403 N LEU A 27 -9.569 -9.925 3.770 1.00 0.51 N ATOM 404 CA LEU A 27 -9.703 -11.106 2.934 1.00 0.51 C ATOM 405 C LEU A 27 -9.019 -12.299 3.590 1.00 0.53 C ATOM 406 O LEU A 27 -9.492 -13.430 3.487 1.00 0.59 O ATOM 407 CB LEU A 27 -9.110 -10.856 1.546 1.00 0.47 C ATOM 408 CG LEU A 27 -10.122 -10.458 0.472 1.00 0.66 C ATOM 409 CD1 LEU A 27 -10.893 -9.218 0.898 1.00 1.31 C ATOM 410 CD2 LEU A 27 -9.422 -10.223 -0.857 1.00 1.35 C ATOM 0 H LEU A 27 -9.009 -9.177 3.361 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.764 -11.327 2.821 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -8.359 -10.070 1.625 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -8.594 -11.759 1.220 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.832 -11.276 0.347 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -11.609 -8.950 0.121 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -11.425 -9.422 1.827 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -10.198 -8.392 1.052 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.157 -9.940 -1.611 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -8.690 -9.423 -0.746 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -8.916 -11.137 -1.168 1.00 1.35 H new ATOM 599 N GLU B 7 -7.830 -16.227 -1.989 1.00 0.60 N ATOM 600 CA GLU B 7 -6.382 -16.167 -1.831 1.00 0.59 C ATOM 601 C GLU B 7 -5.736 -15.465 -3.021 1.00 0.57 C ATOM 602 O GLU B 7 -4.718 -14.788 -2.879 1.00 0.53 O ATOM 603 CB GLU B 7 -5.807 -17.575 -1.680 1.00 0.75 C ATOM 604 CG GLU B 7 -4.676 -17.663 -0.670 1.00 0.78 C ATOM 605 CD GLU B 7 -3.658 -18.729 -1.025 1.00 1.29 C ATOM 606 OE1 GLU B 7 -3.444 -18.967 -2.233 1.00 1.94 O ATOM 607 OE2 GLU B 7 -3.075 -19.326 -0.096 1.00 1.93 O ATOM 0 HA GLU B 7 -6.161 -15.594 -0.930 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -6.605 -18.254 -1.380 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -5.445 -17.917 -2.650 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -4.176 -16.696 -0.605 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -5.090 -17.875 0.316 1.00 0.78 H new ATOM 614 N GLN B 8 -6.338 -15.625 -4.194 1.00 0.64 N ATOM 615 CA GLN B 8 -5.823 -15.000 -5.404 1.00 0.69 C ATOM 616 C GLN B 8 -6.219 -13.529 -5.451 1.00 0.63 C ATOM 617 O GLN B 8 -5.470 -12.686 -5.947 1.00 0.67 O ATOM 618 CB GLN B 8 -6.350 -15.724 -6.645 1.00 0.82 C ATOM 619 CG GLN B 8 -5.463 -15.558 -7.869 1.00 1.18 C ATOM 620 CD GLN B 8 -5.249 -16.860 -8.615 1.00 1.54 C ATOM 621 OE1 GLN B 8 -5.389 -17.944 -8.050 1.00 2.16 O ATOM 622 NE2 GLN B 8 -4.905 -16.758 -9.894 1.00 2.22 N ATOM 0 H GLN B 8 -7.182 -16.181 -4.332 1.00 0.64 H new ATOM 0 HA GLN B 8 -4.735 -15.071 -5.392 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -6.450 -16.786 -6.421 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -7.348 -15.351 -6.876 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.912 -14.828 -8.542 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.497 -15.157 -7.562 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -4.800 -15.838 -10.322 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -4.746 -17.600 -10.448 1.00 2.22 H new ATOM 631 N LYS B 9 -7.401 -13.229 -4.924 1.00 0.57 N ATOM 632 CA LYS B 9 -7.900 -11.861 -4.898 1.00 0.58 C ATOM 633 C LYS B 9 -6.971 -10.962 -4.092 1.00 0.50 C ATOM 634 O LYS B 9 -6.732 -9.811 -4.459 1.00 0.59 O ATOM 635 CB LYS B 9 -9.313 -11.822 -4.310 1.00 0.64 C ATOM 636 CG LYS B 9 -10.325 -11.128 -5.206 1.00 1.01 C ATOM 637 CD LYS B 9 -11.706 -11.102 -4.572 1.00 1.26 C ATOM 638 CE LYS B 9 -12.584 -12.223 -5.101 1.00 1.86 C ATOM 639 NZ LYS B 9 -14.008 -12.050 -4.701 1.00 2.37 N ATOM 0 H LYS B 9 -8.031 -13.916 -4.509 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.934 -11.491 -5.923 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -9.647 -12.842 -4.121 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -9.283 -11.312 -3.347 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.996 -10.108 -5.406 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -10.374 -11.641 -6.166 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.612 -11.192 -3.490 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -12.181 -10.142 -4.772 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -12.514 -12.256 -6.188 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -12.216 -13.179 -4.728 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -14.573 -12.835 -5.082 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -14.079 -12.044 -3.663 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -14.368 -11.150 -5.078 1.00 2.37 H new ATOM 653 N ILE B 10 -6.442 -11.492 -2.993 1.00 0.41 N ATOM 654 CA ILE B 10 -5.538 -10.726 -2.147 1.00 0.38 C ATOM 655 C ILE B 10 -4.198 -10.509 -2.833 1.00 0.36 C ATOM 656 O ILE B 10 -3.648 -9.410 -2.795 1.00 0.37 O ATOM 657 CB ILE B 10 -5.290 -11.403 -0.787 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.942 -12.881 -0.961 1.00 0.41 C ATOM 659 CG2 ILE B 10 -6.501 -11.238 0.116 1.00 0.54 C ATOM 660 CD1 ILE B 10 -4.438 -13.532 0.308 1.00 1.11 C ATOM 0 H ILE B 10 -6.623 -12.443 -2.671 1.00 0.41 H new ATOM 0 HA ILE B 10 -6.028 -9.768 -1.974 1.00 0.38 H new ATOM 0 HB ILE B 10 -4.437 -10.914 -0.316 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.825 -13.416 -1.309 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -4.183 -12.979 -1.737 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -6.310 -11.722 1.074 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.692 -10.177 0.278 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -7.371 -11.696 -0.355 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -4.210 -14.580 0.113 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -3.536 -13.021 0.646 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -5.204 -13.465 1.080 1.00 1.11 H new ATOM 672 N ASP B 11 -3.674 -11.556 -3.469 1.00 0.39 N ATOM 673 CA ASP B 11 -2.397 -11.457 -4.169 1.00 0.47 C ATOM 674 C ASP B 11 -2.393 -10.232 -5.072 1.00 0.48 C ATOM 675 O ASP B 11 -1.371 -9.560 -5.238 1.00 0.52 O ATOM 676 CB ASP B 11 -2.142 -12.720 -4.994 1.00 0.58 C ATOM 677 CG ASP B 11 -1.379 -13.775 -4.218 1.00 0.84 C ATOM 678 OD1 ASP B 11 -1.955 -14.346 -3.268 1.00 1.45 O ATOM 679 OD2 ASP B 11 -0.204 -14.030 -4.558 1.00 1.51 O ATOM 0 H ASP B 11 -4.112 -12.476 -3.513 1.00 0.39 H new ATOM 0 HA ASP B 11 -1.600 -11.357 -3.432 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -3.095 -13.134 -5.323 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.582 -12.457 -5.891 1.00 0.58 H new ATOM 684 N ASP B 12 -3.558 -9.932 -5.630 1.00 0.48 N ATOM 685 CA ASP B 12 -3.710 -8.774 -6.498 1.00 0.53 C ATOM 686 C ASP B 12 -3.542 -7.505 -5.678 1.00 0.49 C ATOM 687 O ASP B 12 -2.799 -6.598 -6.052 1.00 0.54 O ATOM 688 CB ASP B 12 -5.081 -8.787 -7.178 1.00 0.60 C ATOM 689 CG ASP B 12 -5.017 -9.316 -8.597 1.00 0.75 C ATOM 690 OD1 ASP B 12 -4.090 -10.099 -8.898 1.00 1.44 O ATOM 691 OD2 ASP B 12 -5.891 -8.947 -9.409 1.00 1.32 O ATOM 0 H ASP B 12 -4.411 -10.475 -5.497 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.946 -8.808 -7.274 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -5.767 -9.401 -6.595 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.488 -7.776 -7.188 1.00 0.60 H new ATOM 696 N ILE B 13 -4.225 -7.465 -4.541 1.00 0.43 N ATOM 697 CA ILE B 13 -4.143 -6.325 -3.645 1.00 0.44 C ATOM 698 C ILE B 13 -2.708 -6.120 -3.181 1.00 0.42 C ATOM 699 O ILE B 13 -2.188 -5.011 -3.225 1.00 0.45 O ATOM 700 CB ILE B 13 -5.051 -6.508 -2.413 1.00 0.43 C ATOM 701 CG1 ILE B 13 -6.468 -6.888 -2.848 1.00 0.46 C ATOM 702 CG2 ILE B 13 -5.067 -5.238 -1.571 1.00 0.55 C ATOM 703 CD1 ILE B 13 -7.456 -6.966 -1.704 1.00 0.50 C ATOM 0 H ILE B 13 -4.842 -8.211 -4.220 1.00 0.43 H new ATOM 0 HA ILE B 13 -4.481 -5.450 -4.200 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.651 -7.318 -1.802 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.824 -6.157 -3.574 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -6.436 -7.852 -3.355 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.713 -5.384 -0.705 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -4.055 -5.011 -1.235 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -5.445 -4.409 -2.170 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -8.438 -7.240 -2.089 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -7.125 -7.718 -0.988 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -7.518 -5.996 -1.210 1.00 0.50 H new ATOM 715 N ASP B 14 -2.068 -7.205 -2.746 1.00 0.40 N ATOM 716 CA ASP B 14 -0.685 -7.147 -2.280 1.00 0.43 C ATOM 717 C ASP B 14 0.195 -6.396 -3.274 1.00 0.46 C ATOM 718 O ASP B 14 1.152 -5.726 -2.888 1.00 0.48 O ATOM 719 CB ASP B 14 -0.138 -8.559 -2.066 1.00 0.44 C ATOM 720 CG ASP B 14 0.838 -8.633 -0.907 1.00 0.51 C ATOM 721 OD1 ASP B 14 0.878 -7.677 -0.103 1.00 1.13 O ATOM 722 OD2 ASP B 14 1.562 -9.644 -0.804 1.00 1.32 O ATOM 0 H ASP B 14 -2.486 -8.134 -2.707 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.671 -6.610 -1.332 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.967 -9.243 -1.883 1.00 0.44 H new ATOM 0 HB3 ASP B 14 0.358 -8.895 -2.977 1.00 0.44 H new ATOM 727 N HIS B 15 -0.143 -6.504 -4.555 1.00 0.47 N ATOM 728 CA HIS B 15 0.611 -5.826 -5.599 1.00 0.52 C ATOM 729 C HIS B 15 0.289 -4.339 -5.603 1.00 0.53 C ATOM 730 O HIS B 15 1.117 -3.511 -5.983 1.00 0.56 O ATOM 731 CB HIS B 15 0.288 -6.432 -6.964 1.00 0.56 C ATOM 732 CG HIS B 15 1.382 -6.258 -7.971 1.00 0.76 C ATOM 733 ND1 HIS B 15 2.490 -5.468 -7.751 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.534 -6.778 -9.213 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.276 -5.509 -8.812 1.00 1.12 C ATOM 736 NE2 HIS B 15 2.719 -6.297 -9.713 1.00 1.19 N ATOM 0 H HIS B 15 -0.933 -7.054 -4.893 1.00 0.47 H new ATOM 0 HA HIS B 15 1.674 -5.956 -5.397 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.085 -7.496 -6.841 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.624 -5.975 -7.348 1.00 0.56 H new ATOM 0 HD2 HIS B 15 0.851 -7.446 -9.716 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.215 -4.987 -8.923 1.00 1.12 H new ATOM 0 HE2 HIS B 15 3.106 -6.513 -10.632 1.00 1.19 H new ATOM 745 N GLU B 16 -0.924 -4.007 -5.174 1.00 0.52 N ATOM 746 CA GLU B 16 -1.364 -2.622 -5.129 1.00 0.56 C ATOM 747 C GLU B 16 -0.929 -1.951 -3.830 1.00 0.57 C ATOM 748 O GLU B 16 -0.594 -0.768 -3.814 1.00 0.64 O ATOM 749 CB GLU B 16 -2.885 -2.547 -5.270 1.00 0.58 C ATOM 750 CG GLU B 16 -3.440 -3.471 -6.341 1.00 0.59 C ATOM 751 CD GLU B 16 -4.939 -3.666 -6.223 1.00 1.29 C ATOM 752 OE1 GLU B 16 -5.671 -2.655 -6.208 1.00 2.03 O ATOM 753 OE2 GLU B 16 -5.381 -4.833 -6.145 1.00 1.99 O ATOM 0 H GLU B 16 -1.619 -4.681 -4.853 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.900 -2.092 -5.961 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -3.344 -2.796 -4.313 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -3.170 -1.521 -5.503 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -3.207 -3.063 -7.324 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.945 -4.440 -6.272 1.00 0.59 H new ATOM 760 N ILE B 17 -0.932 -2.719 -2.746 1.00 0.53 N ATOM 761 CA ILE B 17 -0.537 -2.206 -1.441 1.00 0.57 C ATOM 762 C ILE B 17 0.927 -1.784 -1.445 1.00 0.57 C ATOM 763 O ILE B 17 1.319 -0.849 -0.748 1.00 0.61 O ATOM 764 CB ILE B 17 -0.748 -3.261 -0.336 1.00 0.58 C ATOM 765 CG1 ILE B 17 -2.147 -3.871 -0.436 1.00 0.58 C ATOM 766 CG2 ILE B 17 -0.537 -2.640 1.037 1.00 0.66 C ATOM 767 CD1 ILE B 17 -2.226 -5.285 0.093 1.00 1.06 C ATOM 0 H ILE B 17 -1.205 -3.702 -2.746 1.00 0.53 H new ATOM 0 HA ILE B 17 -1.167 -1.341 -1.234 1.00 0.57 H new ATOM 0 HB ILE B 17 -0.015 -4.056 -0.474 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.848 -3.245 0.116 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -2.465 -3.863 -1.479 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.689 -3.397 1.806 1.00 0.66 H new ATOM 0 HG22 ILE B 17 0.478 -2.250 1.108 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -1.249 -1.827 1.182 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -3.246 -5.655 -0.009 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -1.550 -5.924 -0.475 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.939 -5.297 1.145 1.00 1.06 H new ATOM 779 N ALA B 18 1.731 -2.486 -2.239 1.00 0.53 N ATOM 780 CA ALA B 18 3.155 -2.196 -2.341 1.00 0.55 C ATOM 781 C ALA B 18 3.412 -1.025 -3.283 1.00 0.55 C ATOM 782 O ALA B 18 4.292 -0.199 -3.038 1.00 0.57 O ATOM 783 CB ALA B 18 3.910 -3.432 -2.809 1.00 0.58 C ATOM 0 H ALA B 18 1.418 -3.262 -2.822 1.00 0.53 H new ATOM 0 HA ALA B 18 3.517 -1.915 -1.352 1.00 0.55 H new ATOM 0 HB1 ALA B 18 4.973 -3.203 -2.882 1.00 0.58 H new ATOM 0 HB2 ALA B 18 3.761 -4.242 -2.095 1.00 0.58 H new ATOM 0 HB3 ALA B 18 3.537 -3.738 -3.787 1.00 0.58 H new ATOM 789 N ASP B 19 2.640 -0.957 -4.364 1.00 0.55 N ATOM 790 CA ASP B 19 2.787 0.115 -5.344 1.00 0.57 C ATOM 791 C ASP B 19 2.712 1.482 -4.670 1.00 0.55 C ATOM 792 O ASP B 19 3.500 2.379 -4.972 1.00 0.57 O ATOM 793 CB ASP B 19 1.704 0.004 -6.419 1.00 0.61 C ATOM 794 CG ASP B 19 2.211 0.400 -7.792 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.035 1.335 -7.874 1.00 1.57 O ATOM 796 OD2 ASP B 19 1.784 -0.225 -8.785 1.00 1.58 O ATOM 0 H ASP B 19 1.907 -1.631 -4.584 1.00 0.55 H new ATOM 0 HA ASP B 19 3.766 0.013 -5.812 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.333 -1.020 -6.453 1.00 0.61 H new ATOM 0 HB3 ASP B 19 0.861 0.640 -6.149 1.00 0.61 H new ATOM 801 N LEU B 20 1.761 1.632 -3.755 1.00 0.52 N ATOM 802 CA LEU B 20 1.583 2.888 -3.037 1.00 0.52 C ATOM 803 C LEU B 20 2.734 3.128 -2.065 1.00 0.50 C ATOM 804 O LEU B 20 3.350 4.193 -2.067 1.00 0.50 O ATOM 805 CB LEU B 20 0.253 2.889 -2.282 1.00 0.57 C ATOM 806 CG LEU B 20 -0.943 2.346 -3.068 1.00 0.58 C ATOM 807 CD1 LEU B 20 -2.237 2.621 -2.321 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.994 2.953 -4.463 1.00 0.62 C ATOM 0 H LEU B 20 1.102 0.899 -3.493 1.00 0.52 H new ATOM 0 HA LEU B 20 1.575 3.695 -3.769 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.369 2.298 -1.373 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.030 3.910 -1.972 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.823 1.267 -3.170 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -3.078 2.229 -2.893 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -2.204 2.136 -1.345 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -2.359 3.696 -2.188 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.852 2.552 -5.003 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -1.088 4.036 -4.385 1.00 0.62 H new ATOM 0 HD23 LEU B 20 -0.079 2.706 -5.001 1.00 0.62 H new ATOM 820 N GLN B 21 3.015 2.130 -1.233 1.00 0.51 N ATOM 821 CA GLN B 21 4.090 2.230 -0.250 1.00 0.52 C ATOM 822 C GLN B 21 5.404 2.631 -0.912 1.00 0.51 C ATOM 823 O GLN B 21 6.215 3.345 -0.321 1.00 0.51 O ATOM 824 CB GLN B 21 4.261 0.900 0.486 1.00 0.56 C ATOM 825 CG GLN B 21 5.097 1.009 1.751 1.00 0.88 C ATOM 826 CD GLN B 21 4.935 -0.193 2.661 1.00 1.31 C ATOM 827 OE1 GLN B 21 3.818 -0.580 3.005 1.00 1.98 O ATOM 828 NE2 GLN B 21 6.054 -0.790 3.057 1.00 1.93 N ATOM 0 H GLN B 21 2.513 1.242 -1.219 1.00 0.51 H new ATOM 0 HA GLN B 21 3.818 3.004 0.468 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.277 0.507 0.743 1.00 0.56 H new ATOM 0 HB3 GLN B 21 4.726 0.179 -0.186 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.147 1.116 1.480 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.814 1.911 2.293 1.00 0.88 H new ATOM 0 HE21 GLN B 21 6.959 -0.435 2.747 1.00 1.93 H new ATOM 0 HE22 GLN B 21 6.008 -1.603 3.671 1.00 1.93 H new ATOM 837 N ALA B 22 5.608 2.168 -2.140 1.00 0.52 N ATOM 838 CA ALA B 22 6.823 2.481 -2.880 1.00 0.55 C ATOM 839 C ALA B 22 6.820 3.931 -3.352 1.00 0.54 C ATOM 840 O ALA B 22 7.873 4.555 -3.482 1.00 0.62 O ATOM 841 CB ALA B 22 6.977 1.539 -4.066 1.00 0.60 C ATOM 0 H ALA B 22 4.948 1.575 -2.643 1.00 0.52 H new ATOM 0 HA ALA B 22 7.672 2.346 -2.210 1.00 0.55 H new ATOM 0 HB1 ALA B 22 7.889 1.785 -4.610 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.033 0.511 -3.709 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.119 1.646 -4.730 1.00 0.60 H new ATOM 847 N LYS B 23 5.629 4.462 -3.607 1.00 0.54 N ATOM 848 CA LYS B 23 5.487 5.838 -4.066 1.00 0.55 C ATOM 849 C LYS B 23 5.789 6.825 -2.942 1.00 0.49 C ATOM 850 O LYS B 23 6.318 7.911 -3.181 1.00 0.55 O ATOM 851 CB LYS B 23 4.074 6.076 -4.602 1.00 0.59 C ATOM 852 CG LYS B 23 3.925 5.757 -6.082 1.00 0.69 C ATOM 853 CD LYS B 23 2.689 4.911 -6.350 1.00 0.76 C ATOM 854 CE LYS B 23 1.523 5.763 -6.825 1.00 0.96 C ATOM 855 NZ LYS B 23 0.359 4.931 -7.237 1.00 1.43 N ATOM 0 H LYS B 23 4.748 3.959 -3.503 1.00 0.54 H new ATOM 0 HA LYS B 23 6.206 6.000 -4.869 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.371 5.466 -4.034 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.801 7.118 -4.434 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.862 6.685 -6.650 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.812 5.228 -6.432 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.919 4.156 -7.102 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.406 4.380 -5.441 1.00 0.76 H new ATOM 0 HE2 LYS B 23 1.220 6.441 -6.027 1.00 0.96 H new ATOM 0 HE3 LYS B 23 1.843 6.381 -7.664 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 -0.257 5.483 -7.868 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 0.697 4.084 -7.737 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 -0.178 4.643 -6.394 1.00 1.43 H new ATOM 869 N ARG B 24 5.446 6.444 -1.715 1.00 0.45 N ATOM 870 CA ARG B 24 5.680 7.301 -0.557 1.00 0.47 C ATOM 871 C ARG B 24 7.172 7.430 -0.260 1.00 0.52 C ATOM 872 O ARG B 24 7.673 8.529 -0.024 1.00 0.60 O ATOM 873 CB ARG B 24 4.955 6.742 0.669 1.00 0.55 C ATOM 874 CG ARG B 24 3.737 7.554 1.076 1.00 1.05 C ATOM 875 CD ARG B 24 3.450 7.427 2.563 1.00 1.09 C ATOM 876 NE ARG B 24 3.450 8.726 3.235 1.00 1.29 N ATOM 877 CZ ARG B 24 3.791 8.905 4.511 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.151 7.873 5.265 1.00 2.28 N ATOM 879 NH2 ARG B 24 3.768 10.122 5.036 1.00 2.12 N ATOM 0 H ARG B 24 5.006 5.550 -1.497 1.00 0.45 H new ATOM 0 HA ARG B 24 5.288 8.292 -0.788 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.646 5.717 0.463 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.652 6.702 1.506 1.00 0.55 H new ATOM 0 HG2 ARG B 24 3.897 8.602 0.824 1.00 1.05 H new ATOM 0 HG3 ARG B 24 2.869 7.219 0.508 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.483 6.945 2.705 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.198 6.781 3.023 1.00 1.09 H new ATOM 0 HE ARG B 24 3.172 9.545 2.694 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.168 6.933 4.869 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.410 8.020 6.240 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.490 10.919 4.464 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.029 10.261 6.012 1.00 2.12 H new ATOM 893 N THR B 25 7.874 6.301 -0.269 1.00 0.52 N ATOM 894 CA THR B 25 9.306 6.287 0.008 1.00 0.60 C ATOM 895 C THR B 25 10.075 7.104 -1.023 1.00 0.61 C ATOM 896 O THR B 25 10.822 8.016 -0.673 1.00 0.67 O ATOM 897 CB THR B 25 9.828 4.853 0.016 1.00 0.64 C ATOM 898 OG1 THR B 25 8.775 3.933 0.247 1.00 0.70 O ATOM 899 CG2 THR B 25 10.890 4.608 1.066 1.00 0.75 C ATOM 0 H THR B 25 7.474 5.383 -0.465 1.00 0.52 H new ATOM 0 HA THR B 25 9.460 6.736 0.989 1.00 0.60 H new ATOM 0 HB THR B 25 10.271 4.704 -0.969 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.132 3.020 0.246 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.217 3.569 1.017 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.740 5.265 0.884 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.478 4.813 2.054 1.00 0.75 H new ATOM 907 N ARG B 26 9.889 6.768 -2.297 1.00 0.61 N ATOM 908 CA ARG B 26 10.571 7.475 -3.376 1.00 0.68 C ATOM 909 C ARG B 26 10.402 8.979 -3.217 1.00 0.64 C ATOM 910 O ARG B 26 11.358 9.746 -3.357 1.00 0.71 O ATOM 911 CB ARG B 26 10.033 7.024 -4.736 1.00 0.72 C ATOM 912 CG ARG B 26 8.553 7.308 -4.932 1.00 0.67 C ATOM 913 CD ARG B 26 8.072 6.832 -6.292 1.00 1.10 C ATOM 914 NE ARG B 26 7.034 7.701 -6.841 1.00 1.56 N ATOM 915 CZ ARG B 26 7.282 8.868 -7.434 1.00 2.14 C ATOM 916 NH1 ARG B 26 8.528 9.309 -7.553 1.00 2.60 N ATOM 917 NH2 ARG B 26 6.280 9.596 -7.907 1.00 2.89 N ATOM 0 H ARG B 26 9.275 6.014 -2.606 1.00 0.61 H new ATOM 0 HA ARG B 26 11.633 7.236 -3.325 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.597 7.523 -5.524 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.207 5.954 -4.849 1.00 0.72 H new ATOM 0 HG2 ARG B 26 7.979 6.814 -4.148 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.370 8.378 -4.834 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.915 6.794 -6.982 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.686 5.816 -6.205 1.00 1.10 H new ATOM 0 HE ARG B 26 6.063 7.397 -6.766 1.00 1.56 H new ATOM 0 HH11 ARG B 26 9.302 8.754 -7.189 1.00 2.60 H new ATOM 0 HH12 ARG B 26 8.711 10.203 -8.008 1.00 2.60 H new ATOM 0 HH21 ARG B 26 5.320 9.263 -7.817 1.00 2.89 H new ATOM 0 HH22 ARG B 26 6.469 10.490 -8.361 1.00 2.89 H new ATOM 931 N LEU B 27 9.182 9.393 -2.902 1.00 0.57 N ATOM 932 CA LEU B 27 8.889 10.802 -2.703 1.00 0.55 C ATOM 933 C LEU B 27 9.696 11.342 -1.529 1.00 0.56 C ATOM 934 O LEU B 27 10.183 12.472 -1.566 1.00 0.61 O ATOM 935 CB LEU B 27 7.393 11.013 -2.458 1.00 0.51 C ATOM 936 CG LEU B 27 6.614 11.567 -3.653 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.742 10.640 -4.851 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.152 11.770 -3.287 1.00 1.34 C ATOM 0 H LEU B 27 8.382 8.773 -2.779 1.00 0.57 H new ATOM 0 HA LEU B 27 9.169 11.345 -3.606 1.00 0.55 H new ATOM 0 HB2 LEU B 27 6.950 10.061 -2.165 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.271 11.694 -1.616 1.00 0.51 H new ATOM 0 HG LEU B 27 7.039 12.534 -3.922 1.00 0.60 H new ATOM 0 HD11 LEU B 27 6.181 11.051 -5.691 1.00 1.38 H new ATOM 0 HD12 LEU B 27 7.792 10.546 -5.127 1.00 1.38 H new ATOM 0 HD13 LEU B 27 6.344 9.658 -4.595 1.00 1.38 H new ATOM 0 HD21 LEU B 27 4.613 12.164 -4.148 1.00 1.34 H new ATOM 0 HD22 LEU B 27 4.715 10.816 -2.991 1.00 1.34 H new ATOM 0 HD23 LEU B 27 5.079 12.475 -2.459 1.00 1.34 H new ATOM 950 N VAL B 28 9.849 10.520 -0.492 1.00 0.57 N ATOM 951 CA VAL B 28 10.614 10.917 0.683 1.00 0.63 C ATOM 952 C VAL B 28 12.063 11.174 0.306 1.00 0.73 C ATOM 953 O VAL B 28 12.641 12.197 0.675 1.00 0.79 O ATOM 954 CB VAL B 28 10.565 9.846 1.783 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.270 10.335 3.040 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.127 9.450 2.088 1.00 0.63 C ATOM 0 H VAL B 28 9.455 9.581 -0.444 1.00 0.57 H new ATOM 0 HA VAL B 28 10.161 11.830 1.069 1.00 0.63 H new ATOM 0 HB VAL B 28 11.089 8.961 1.421 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.224 9.562 3.807 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.312 10.556 2.810 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.779 11.237 3.405 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.117 8.691 2.870 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.572 10.326 2.425 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.661 9.050 1.187 1.00 0.63 H new ATOM 966 N GLN B 29 12.641 10.244 -0.447 1.00 0.80 N ATOM 967 CA GLN B 29 14.022 10.377 -0.894 1.00 0.92 C ATOM 968 C GLN B 29 14.225 11.744 -1.536 1.00 0.94 C ATOM 969 O GLN B 29 15.315 12.314 -1.487 1.00 1.02 O ATOM 970 CB GLN B 29 14.373 9.269 -1.888 1.00 1.05 C ATOM 971 CG GLN B 29 15.124 8.104 -1.262 1.00 1.34 C ATOM 972 CD GLN B 29 14.316 7.395 -0.194 1.00 1.63 C ATOM 973 OE1 GLN B 29 13.180 7.772 0.095 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.898 6.361 0.401 1.00 1.99 N ATOM 0 H GLN B 29 12.175 9.392 -0.760 1.00 0.80 H new ATOM 0 HA GLN B 29 14.682 10.285 -0.031 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.455 8.896 -2.343 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.978 9.691 -2.691 1.00 1.05 H new ATOM 0 HG2 GLN B 29 15.395 7.391 -2.041 1.00 1.34 H new ATOM 0 HG3 GLN B 29 16.054 8.469 -0.826 1.00 1.34 H new ATOM 0 HE21 GLN B 29 15.841 6.082 0.131 1.00 1.99 H new ATOM 0 HE22 GLN B 29 14.402 5.846 1.128 1.00 1.99 H new ATOM 983 N GLN B 30 13.152 12.267 -2.125 1.00 0.93 N ATOM 984 CA GLN B 30 13.189 13.573 -2.764 1.00 1.05 C ATOM 985 C GLN B 30 13.272 14.676 -1.713 1.00 1.03 C ATOM 986 O GLN B 30 13.914 15.703 -1.928 1.00 1.16 O ATOM 987 CB GLN B 30 11.946 13.771 -3.635 1.00 1.14 C ATOM 988 CG GLN B 30 12.255 13.863 -5.121 1.00 1.56 C ATOM 989 CD GLN B 30 12.697 15.251 -5.539 1.00 1.85 C ATOM 990 OE1 GLN B 30 13.886 15.505 -5.732 1.00 2.32 O ATOM 991 NE2 GLN B 30 11.739 16.160 -5.681 1.00 2.39 N ATOM 0 H GLN B 30 12.245 11.802 -2.171 1.00 0.93 H new ATOM 0 HA GLN B 30 14.075 13.625 -3.397 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.258 12.943 -3.466 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.434 14.681 -3.322 1.00 1.14 H new ATOM 0 HG2 GLN B 30 13.037 13.146 -5.371 1.00 1.56 H new ATOM 0 HG3 GLN B 30 11.370 13.581 -5.691 1.00 1.56 H new ATOM 0 HE21 GLN B 30 10.766 15.906 -5.511 1.00 2.39 H new ATOM 0 HE22 GLN B 30 11.976 17.112 -5.960 1.00 2.39 H new ATOM 1000 N HIS B 31 12.623 14.451 -0.572 1.00 0.92 N ATOM 1001 CA HIS B 31 12.635 15.428 0.514 1.00 1.01 C ATOM 1002 C HIS B 31 12.916 14.754 1.856 1.00 1.11 C ATOM 1003 O HIS B 31 12.039 14.672 2.718 1.00 1.33 O ATOM 1004 CB HIS B 31 11.309 16.193 0.575 1.00 1.26 C ATOM 1005 CG HIS B 31 10.132 15.334 0.912 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.715 14.296 0.116 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.277 15.368 1.961 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.653 13.728 0.655 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.367 14.357 1.780 1.00 3.18 N ATOM 0 H HIS B 31 12.086 13.606 -0.377 1.00 0.92 H new ATOM 0 HA HIS B 31 13.437 16.138 0.311 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.392 16.987 1.317 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.133 16.673 -0.387 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.158 14.008 -0.757 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.306 16.062 2.788 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.109 12.890 0.245 1.00 2.71 H new