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 : amide:sc= -0.0776 X(o=-0.078,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.133 X(o=-0.13,f=-0.47) USER MOD Single : A 21 GLN : amide:sc= -0.0208 K(o=-0.021,f=-2.2!) USER MOD Single : A 23 LYS NZ :NH3+ 143:sc= -0.14 (180deg=-0.833) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0506 USER MOD Single : B 8 GLN : amide:sc= -0.0128 X(o=-0.013,f=-0.013) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HE2:sc= -0.121 K(o=-0.12,f=-1.8) USER MOD Single : B 21 GLN : amide:sc= -0.15 K(o=-0.15,f=-1.8!) USER MOD Single : B 23 LYS NZ :NH3+ -149:sc= 0.0767 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 77:sc= -0.295 USER MOD Single : B 29 GLN :FLIP amide:sc= -0.434 F(o=-1,f=-0.43) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -3.42 K(o=-3.4,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.202 16.580 0.945 1.00 0.66 N ATOM 72 CA GLU A 7 5.818 15.999 2.228 1.00 0.63 C ATOM 73 C GLU A 7 4.302 15.879 2.336 1.00 0.59 C ATOM 74 O GLU A 7 3.786 14.990 3.012 1.00 0.56 O ATOM 75 CB GLU A 7 6.358 16.852 3.378 1.00 0.76 C ATOM 76 CG GLU A 7 6.044 16.286 4.754 1.00 0.78 C ATOM 77 CD GLU A 7 4.672 16.693 5.252 1.00 1.41 C ATOM 78 OE1 GLU A 7 4.472 17.894 5.528 1.00 1.96 O ATOM 79 OE2 GLU A 7 3.796 15.809 5.366 1.00 2.15 O ATOM 0 HA GLU A 7 6.249 15.000 2.292 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.439 16.948 3.272 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.939 17.856 3.303 1.00 0.76 H new ATOM 0 HG2 GLU A 7 6.106 15.198 4.718 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.799 16.625 5.463 1.00 0.78 H new ATOM 86 N GLN A 8 3.594 16.774 1.658 1.00 0.64 N ATOM 87 CA GLN A 8 2.139 16.761 1.669 1.00 0.64 C ATOM 88 C GLN A 8 1.616 15.722 0.685 1.00 0.58 C ATOM 89 O GLN A 8 0.679 14.979 0.980 1.00 0.60 O ATOM 90 CB GLN A 8 1.591 18.144 1.313 1.00 0.74 C ATOM 91 CG GLN A 8 0.304 18.495 2.041 1.00 1.08 C ATOM 92 CD GLN A 8 0.547 19.312 3.295 1.00 1.55 C ATOM 93 OE1 GLN A 8 0.217 18.885 4.402 1.00 2.21 O ATOM 94 NE2 GLN A 8 1.127 20.494 3.128 1.00 2.21 N ATOM 0 H GLN A 8 4.005 17.518 1.094 1.00 0.64 H new ATOM 0 HA GLN A 8 1.801 16.499 2.672 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.346 18.895 1.545 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.415 18.190 0.238 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.348 19.053 1.369 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.221 17.577 2.306 1.00 1.08 H new ATOM 0 HE21 GLN A 8 1.384 20.808 2.192 1.00 2.21 H new ATOM 0 HE22 GLN A 8 1.316 21.088 3.935 1.00 2.21 H new ATOM 103 N LYS A 9 2.242 15.674 -0.486 1.00 0.56 N ATOM 104 CA LYS A 9 1.856 14.725 -1.520 1.00 0.54 C ATOM 105 C LYS A 9 2.003 13.293 -1.021 1.00 0.47 C ATOM 106 O LYS A 9 1.214 12.417 -1.380 1.00 0.52 O ATOM 107 CB LYS A 9 2.705 14.932 -2.775 1.00 0.59 C ATOM 108 CG LYS A 9 1.959 14.650 -4.070 1.00 0.86 C ATOM 109 CD LYS A 9 2.894 14.137 -5.153 1.00 1.16 C ATOM 110 CE LYS A 9 3.380 15.263 -6.050 1.00 1.65 C ATOM 111 NZ LYS A 9 2.613 15.327 -7.325 1.00 2.42 N ATOM 0 H LYS A 9 3.020 16.283 -0.742 1.00 0.56 H new ATOM 0 HA LYS A 9 0.809 14.899 -1.768 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.069 15.959 -2.792 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.580 14.285 -2.722 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.175 13.915 -3.887 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.468 15.560 -4.414 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.749 13.643 -4.692 1.00 1.16 H new ATOM 0 HD3 LYS A 9 2.379 13.388 -5.755 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.288 16.213 -5.523 1.00 1.65 H new ATOM 0 HE3 LYS A 9 4.438 15.121 -6.270 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 2.975 16.108 -7.909 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 2.721 14.430 -7.841 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 1.607 15.488 -7.117 1.00 2.42 H new ATOM 125 N ILE A 10 3.012 13.057 -0.187 1.00 0.42 N ATOM 126 CA ILE A 10 3.244 11.726 0.354 1.00 0.38 C ATOM 127 C ILE A 10 2.183 11.361 1.380 1.00 0.38 C ATOM 128 O ILE A 10 1.667 10.247 1.372 1.00 0.38 O ATOM 129 CB ILE A 10 4.630 11.582 1.007 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.903 12.727 1.985 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.714 11.517 -0.056 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.146 12.515 2.822 1.00 0.95 C ATOM 0 H ILE A 10 3.676 13.765 0.126 1.00 0.42 H new ATOM 0 HA ILE A 10 3.193 11.047 -0.497 1.00 0.38 H new ATOM 0 HB ILE A 10 4.640 10.650 1.572 1.00 0.40 H new ATOM 0 HG12 ILE A 10 5.004 13.657 1.426 1.00 0.44 H new ATOM 0 HG13 ILE A 10 4.044 12.844 2.646 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.688 11.415 0.423 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.537 10.659 -0.704 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.696 12.430 -0.651 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.281 13.363 3.494 1.00 0.95 H new ATOM 0 HD12 ILE A 10 6.039 11.602 3.407 1.00 0.95 H new ATOM 0 HD13 ILE A 10 7.014 12.428 2.169 1.00 0.95 H new ATOM 144 N ASP A 11 1.850 12.305 2.258 1.00 0.41 N ATOM 145 CA ASP A 11 0.836 12.067 3.278 1.00 0.46 C ATOM 146 C ASP A 11 -0.405 11.462 2.638 1.00 0.46 C ATOM 147 O ASP A 11 -1.081 10.612 3.225 1.00 0.50 O ATOM 148 CB ASP A 11 0.478 13.373 3.991 1.00 0.54 C ATOM 149 CG ASP A 11 -0.344 13.141 5.243 1.00 0.75 C ATOM 150 OD1 ASP A 11 -1.583 13.037 5.129 1.00 1.32 O ATOM 151 OD2 ASP A 11 0.252 13.064 6.339 1.00 1.48 O ATOM 0 H ASP A 11 2.266 13.236 2.282 1.00 0.41 H new ATOM 0 HA ASP A 11 1.235 11.370 4.015 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.393 13.903 4.254 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.078 14.016 3.309 1.00 0.54 H new ATOM 156 N ASP A 12 -0.679 11.891 1.413 1.00 0.46 N ATOM 157 CA ASP A 12 -1.818 11.383 0.666 1.00 0.51 C ATOM 158 C ASP A 12 -1.596 9.916 0.330 1.00 0.48 C ATOM 159 O ASP A 12 -2.457 9.071 0.571 1.00 0.52 O ATOM 160 CB ASP A 12 -2.023 12.192 -0.616 1.00 0.56 C ATOM 161 CG ASP A 12 -2.490 13.607 -0.338 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.455 13.773 0.439 1.00 1.28 O ATOM 163 OD2 ASP A 12 -1.891 14.551 -0.897 1.00 1.41 O ATOM 0 H ASP A 12 -0.126 12.590 0.917 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.714 11.480 1.280 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.088 12.224 -1.175 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.755 11.688 -1.247 1.00 0.56 H new ATOM 168 N ILE A 13 -0.419 9.622 -0.211 1.00 0.43 N ATOM 169 CA ILE A 13 -0.064 8.258 -0.565 1.00 0.44 C ATOM 170 C ILE A 13 -0.101 7.362 0.668 1.00 0.44 C ATOM 171 O ILE A 13 -0.678 6.281 0.640 1.00 0.47 O ATOM 172 CB ILE A 13 1.337 8.183 -1.204 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.441 9.164 -2.374 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.637 6.764 -1.666 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.793 9.152 -3.055 1.00 0.47 C ATOM 0 H ILE A 13 0.304 10.312 -0.413 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.796 7.912 -1.295 1.00 0.44 H new ATOM 0 HB ILE A 13 2.076 8.462 -0.453 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.671 8.925 -3.108 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.234 10.171 -2.012 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.630 6.730 -2.115 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.601 6.088 -0.812 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.895 6.457 -2.403 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.794 9.871 -3.874 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.566 9.421 -2.335 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.994 8.155 -3.447 1.00 0.47 H new ATOM 187 N ASP A 14 0.511 7.829 1.755 1.00 0.43 N ATOM 188 CA ASP A 14 0.544 7.076 3.005 1.00 0.47 C ATOM 189 C ASP A 14 -0.847 6.571 3.376 1.00 0.51 C ATOM 190 O ASP A 14 -0.993 5.497 3.959 1.00 0.55 O ATOM 191 CB ASP A 14 1.099 7.947 4.134 1.00 0.49 C ATOM 192 CG ASP A 14 2.018 7.177 5.062 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.573 6.146 4.629 1.00 1.29 O ATOM 194 OD2 ASP A 14 2.181 7.605 6.224 1.00 1.26 O ATOM 0 H ASP A 14 0.992 8.728 1.794 1.00 0.43 H new ATOM 0 HA ASP A 14 1.197 6.215 2.863 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.643 8.789 3.705 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.271 8.362 4.709 1.00 0.49 H new ATOM 199 N HIS A 15 -1.865 7.349 3.024 1.00 0.51 N ATOM 200 CA HIS A 15 -3.242 6.974 3.313 1.00 0.56 C ATOM 201 C HIS A 15 -3.708 5.887 2.354 1.00 0.57 C ATOM 202 O HIS A 15 -4.570 5.074 2.688 1.00 0.62 O ATOM 203 CB HIS A 15 -4.157 8.193 3.201 1.00 0.59 C ATOM 204 CG HIS A 15 -5.466 8.024 3.909 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.625 7.210 5.010 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.682 8.569 3.666 1.00 0.98 C ATOM 207 CE1 HIS A 15 -6.883 7.261 5.414 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.544 8.078 4.617 1.00 1.11 N ATOM 0 H HIS A 15 -1.762 8.241 2.539 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.288 6.588 4.332 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.642 9.063 3.609 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.347 8.400 2.148 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.928 9.260 2.873 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.299 6.725 6.254 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.535 8.308 4.694 1.00 1.11 H new ATOM 217 N GLU A 16 -3.128 5.882 1.158 1.00 0.54 N ATOM 218 CA GLU A 16 -3.480 4.897 0.147 1.00 0.57 C ATOM 219 C GLU A 16 -2.692 3.608 0.346 1.00 0.57 C ATOM 220 O GLU A 16 -3.193 2.515 0.087 1.00 0.63 O ATOM 221 CB GLU A 16 -3.220 5.457 -1.253 1.00 0.56 C ATOM 222 CG GLU A 16 -3.667 6.899 -1.424 1.00 0.57 C ATOM 223 CD GLU A 16 -3.051 7.561 -2.642 1.00 1.30 C ATOM 224 OE1 GLU A 16 -2.003 7.073 -3.116 1.00 1.99 O ATOM 225 OE2 GLU A 16 -3.616 8.566 -3.122 1.00 2.07 O ATOM 0 H GLU A 16 -2.413 6.549 0.867 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.542 4.672 0.249 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.154 5.388 -1.471 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.736 4.836 -1.985 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.753 6.931 -1.508 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.400 7.466 -0.533 1.00 0.57 H new ATOM 232 N ILE A 17 -1.457 3.746 0.814 1.00 0.54 N ATOM 233 CA ILE A 17 -0.592 2.599 1.055 1.00 0.57 C ATOM 234 C ILE A 17 -1.168 1.712 2.154 1.00 0.59 C ATOM 235 O ILE A 17 -1.021 0.490 2.125 1.00 0.62 O ATOM 236 CB ILE A 17 0.827 3.044 1.462 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.364 4.082 0.476 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.761 1.844 1.533 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.386 5.020 1.081 1.00 0.94 C ATOM 0 H ILE A 17 -1.031 4.646 1.035 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.534 2.036 0.123 1.00 0.57 H new ATOM 0 HB ILE A 17 0.776 3.500 2.451 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.814 3.566 -0.372 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.531 4.668 0.088 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.758 2.176 1.822 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.387 1.135 2.271 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.808 1.361 0.557 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.723 5.729 0.324 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.935 5.563 1.911 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.238 4.445 1.444 1.00 0.94 H new ATOM 251 N ALA A 18 -1.822 2.345 3.123 1.00 0.58 N ATOM 252 CA ALA A 18 -2.424 1.629 4.240 1.00 0.61 C ATOM 253 C ALA A 18 -3.757 1.004 3.845 1.00 0.62 C ATOM 254 O ALA A 18 -4.093 -0.096 4.283 1.00 0.66 O ATOM 255 CB ALA A 18 -2.607 2.567 5.425 1.00 0.65 C ATOM 0 H ALA A 18 -1.948 3.357 3.156 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.751 0.821 4.526 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.058 2.022 6.254 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.637 2.958 5.732 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.257 3.393 5.138 1.00 0.65 H new ATOM 261 N ASP A 19 -4.517 1.713 3.013 1.00 0.61 N ATOM 262 CA ASP A 19 -5.817 1.226 2.561 1.00 0.64 C ATOM 263 C ASP A 19 -5.695 -0.166 1.948 1.00 0.61 C ATOM 264 O ASP A 19 -6.510 -1.049 2.220 1.00 0.66 O ATOM 265 CB ASP A 19 -6.420 2.194 1.541 1.00 0.66 C ATOM 266 CG ASP A 19 -7.279 3.260 2.193 1.00 1.09 C ATOM 267 OD1 ASP A 19 -7.113 3.495 3.408 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.119 3.859 1.488 1.00 1.64 O ATOM 0 H ASP A 19 -4.255 2.625 2.639 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.475 1.164 3.428 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.617 2.672 0.979 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -7.022 1.634 0.825 1.00 0.66 H new ATOM 273 N LEU A 20 -4.672 -0.355 1.122 1.00 0.56 N ATOM 274 CA LEU A 20 -4.445 -1.640 0.473 1.00 0.54 C ATOM 275 C LEU A 20 -4.016 -2.693 1.486 1.00 0.52 C ATOM 276 O LEU A 20 -4.583 -3.786 1.537 1.00 0.50 O ATOM 277 CB LEU A 20 -3.385 -1.504 -0.621 1.00 0.58 C ATOM 278 CG LEU A 20 -3.513 -0.261 -1.502 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.584 -0.363 -2.702 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.952 -0.066 -1.959 1.00 0.62 C ATOM 0 H LEU A 20 -3.988 0.364 0.887 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.383 -1.960 0.020 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.401 -1.497 -0.152 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.428 -2.387 -1.258 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.224 0.607 -0.910 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.687 0.530 -3.319 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.553 -0.449 -2.358 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.845 -1.243 -3.290 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.018 0.824 -2.584 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.273 -0.936 -2.532 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.597 0.053 -1.089 1.00 0.62 H new ATOM 292 N GLN A 21 -3.010 -2.362 2.291 1.00 0.54 N ATOM 293 CA GLN A 21 -2.503 -3.284 3.303 1.00 0.55 C ATOM 294 C GLN A 21 -3.638 -3.829 4.168 1.00 0.53 C ATOM 295 O GLN A 21 -3.605 -4.982 4.598 1.00 0.53 O ATOM 296 CB GLN A 21 -1.464 -2.589 4.183 1.00 0.60 C ATOM 297 CG GLN A 21 -0.390 -3.525 4.712 1.00 0.87 C ATOM 298 CD GLN A 21 -0.569 -3.844 6.184 1.00 1.25 C ATOM 299 OE1 GLN A 21 -1.691 -3.903 6.688 1.00 1.99 O ATOM 300 NE2 GLN A 21 0.542 -4.051 6.883 1.00 1.74 N ATOM 0 H GLN A 21 -2.530 -1.462 2.262 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.032 -4.121 2.788 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -0.990 -1.792 3.610 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -1.970 -2.118 5.025 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.406 -4.452 4.138 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.589 -3.072 4.558 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.451 -3.992 6.425 1.00 1.74 H new ATOM 0 HE22 GLN A 21 0.485 -4.269 7.878 1.00 1.74 H new ATOM 309 N ALA A 22 -4.639 -2.992 4.416 1.00 0.55 N ATOM 310 CA ALA A 22 -5.784 -3.391 5.225 1.00 0.57 C ATOM 311 C ALA A 22 -6.678 -4.363 4.465 1.00 0.55 C ATOM 312 O ALA A 22 -7.312 -5.234 5.058 1.00 0.65 O ATOM 313 CB ALA A 22 -6.578 -2.167 5.656 1.00 0.65 C ATOM 0 H ALA A 22 -4.681 -2.034 4.069 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.411 -3.899 6.114 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.430 -2.480 6.259 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -5.940 -1.508 6.244 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -6.934 -1.635 4.774 1.00 0.65 H new ATOM 319 N LYS A 23 -6.724 -4.205 3.146 1.00 0.53 N ATOM 320 CA LYS A 23 -7.539 -5.068 2.300 1.00 0.55 C ATOM 321 C LYS A 23 -6.971 -6.482 2.248 1.00 0.50 C ATOM 322 O LYS A 23 -7.714 -7.457 2.129 1.00 0.57 O ATOM 323 CB LYS A 23 -7.628 -4.491 0.886 1.00 0.61 C ATOM 324 CG LYS A 23 -8.738 -3.467 0.715 1.00 0.70 C ATOM 325 CD LYS A 23 -8.331 -2.357 -0.241 1.00 0.79 C ATOM 326 CE LYS A 23 -8.254 -2.856 -1.674 1.00 0.96 C ATOM 327 NZ LYS A 23 -9.496 -3.569 -2.082 1.00 1.53 N ATOM 0 H LYS A 23 -6.206 -3.487 2.640 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.538 -5.116 2.733 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.675 -4.027 0.631 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.785 -5.306 0.179 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.635 -3.960 0.340 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -8.991 -3.038 1.685 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -9.049 -1.539 -0.178 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.363 -1.955 0.058 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.083 -2.013 -2.343 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -7.400 -3.525 -1.780 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -9.710 -3.352 -3.076 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -9.360 -4.594 -1.973 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -10.287 -3.259 -1.482 1.00 1.53 H new ATOM 341 N ARG A 24 -5.649 -6.590 2.333 1.00 0.46 N ATOM 342 CA ARG A 24 -4.985 -7.889 2.292 1.00 0.50 C ATOM 343 C ARG A 24 -5.235 -8.680 3.574 1.00 0.52 C ATOM 344 O ARG A 24 -5.568 -9.863 3.529 1.00 0.60 O ATOM 345 CB ARG A 24 -3.480 -7.707 2.080 1.00 0.61 C ATOM 346 CG ARG A 24 -3.010 -8.112 0.693 1.00 1.15 C ATOM 347 CD ARG A 24 -1.551 -8.534 0.698 1.00 1.41 C ATOM 348 NE ARG A 24 -1.382 -9.929 0.294 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.348 -10.688 0.652 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.621 -10.192 1.410 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.281 -11.948 0.246 1.00 2.74 N ATOM 0 H ARG A 24 -5.017 -5.795 2.431 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.403 -8.451 1.457 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.221 -6.662 2.252 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.943 -8.296 2.823 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.625 -8.933 0.325 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.146 -7.278 0.004 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -0.985 -7.891 0.024 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.136 -8.393 1.696 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.100 -10.346 -0.298 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.578 -9.222 1.723 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.409 -10.780 1.680 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.021 -12.335 -0.340 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.510 -12.531 0.519 1.00 2.74 H new ATOM 365 N THR A 25 -5.065 -8.018 4.714 1.00 0.53 N ATOM 366 CA THR A 25 -5.265 -8.660 6.009 1.00 0.60 C ATOM 367 C THR A 25 -6.704 -9.130 6.177 1.00 0.59 C ATOM 368 O THR A 25 -6.957 -10.307 6.437 1.00 0.67 O ATOM 369 CB THR A 25 -4.910 -7.696 7.139 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.019 -6.694 6.683 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.268 -8.376 8.327 1.00 0.81 C ATOM 0 H THR A 25 -4.789 -7.037 4.768 1.00 0.53 H new ATOM 0 HA THR A 25 -4.609 -9.530 6.051 1.00 0.60 H new ATOM 0 HB THR A 25 -5.859 -7.265 7.458 1.00 0.66 H new ATOM 0 HG1 THR A 25 -3.805 -6.086 7.421 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.042 -7.634 9.093 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.953 -9.120 8.734 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.346 -8.865 8.012 1.00 0.81 H new ATOM 379 N ARG A 26 -7.646 -8.204 6.026 1.00 0.56 N ATOM 380 CA ARG A 26 -9.063 -8.526 6.162 1.00 0.61 C ATOM 381 C ARG A 26 -9.407 -9.758 5.336 1.00 0.58 C ATOM 382 O ARG A 26 -10.113 -10.657 5.798 1.00 0.65 O ATOM 383 CB ARG A 26 -9.924 -7.339 5.729 1.00 0.64 C ATOM 384 CG ARG A 26 -9.548 -6.779 4.367 1.00 0.59 C ATOM 385 CD ARG A 26 -10.451 -7.319 3.269 1.00 1.02 C ATOM 386 NE ARG A 26 -11.090 -6.246 2.511 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.151 -5.565 2.939 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.695 -5.844 4.118 1.00 2.38 N ATOM 389 NH2 ARG A 26 -12.669 -4.603 2.188 1.00 2.54 N ATOM 0 H ARG A 26 -7.454 -7.226 5.810 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.270 -8.740 7.210 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.969 -7.647 5.710 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.838 -6.548 6.474 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.613 -5.691 4.390 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -8.512 -7.031 4.143 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -9.867 -7.943 2.593 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.217 -7.957 3.710 1.00 1.02 H new ATOM 0 HE ARG A 26 -10.700 -6.004 1.600 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.300 -6.583 4.700 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.508 -5.319 4.442 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -12.255 -4.384 1.282 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -13.482 -4.082 2.516 1.00 2.54 H new ATOM 403 N LEU A 27 -8.883 -9.801 4.118 1.00 0.51 N ATOM 404 CA LEU A 27 -9.117 -10.930 3.234 1.00 0.51 C ATOM 405 C LEU A 27 -8.535 -12.198 3.845 1.00 0.53 C ATOM 406 O LEU A 27 -9.134 -13.271 3.765 1.00 0.59 O ATOM 407 CB LEU A 27 -8.498 -10.675 1.858 1.00 0.47 C ATOM 408 CG LEU A 27 -9.442 -10.053 0.829 1.00 0.66 C ATOM 409 CD1 LEU A 27 -8.672 -9.165 -0.135 1.00 1.31 C ATOM 410 CD2 LEU A 27 -10.193 -11.140 0.072 1.00 1.35 C ATOM 0 H LEU A 27 -8.295 -9.068 3.722 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.192 -11.056 3.109 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.636 -10.020 1.980 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -8.126 -11.620 1.463 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.169 -9.435 1.357 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -9.361 -8.731 -0.860 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -8.179 -8.367 0.420 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -7.923 -9.759 -0.658 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.861 -10.681 -0.657 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -9.480 -11.783 -0.444 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -10.777 -11.736 0.774 1.00 1.35 H new ATOM 599 N GLU B 7 -6.754 -16.293 -1.278 1.00 0.60 N ATOM 600 CA GLU B 7 -5.311 -16.103 -1.177 1.00 0.59 C ATOM 601 C GLU B 7 -4.747 -15.542 -2.479 1.00 0.57 C ATOM 602 O GLU B 7 -3.721 -14.863 -2.481 1.00 0.53 O ATOM 603 CB GLU B 7 -4.623 -17.428 -0.838 1.00 0.75 C ATOM 604 CG GLU B 7 -3.496 -17.287 0.171 1.00 0.78 C ATOM 605 CD GLU B 7 -3.186 -18.589 0.885 1.00 1.29 C ATOM 606 OE1 GLU B 7 -2.760 -19.549 0.210 1.00 1.94 O ATOM 607 OE2 GLU B 7 -3.370 -18.646 2.120 1.00 1.93 O ATOM 0 HA GLU B 7 -5.117 -15.387 -0.378 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.365 -18.123 -0.446 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.227 -17.867 -1.754 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.599 -16.934 -0.338 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.764 -16.529 0.906 1.00 0.78 H new ATOM 614 N GLN B 8 -5.430 -15.824 -3.582 1.00 0.64 N ATOM 615 CA GLN B 8 -5.004 -15.339 -4.887 1.00 0.69 C ATOM 616 C GLN B 8 -5.385 -13.873 -5.057 1.00 0.63 C ATOM 617 O GLN B 8 -4.608 -13.071 -5.578 1.00 0.67 O ATOM 618 CB GLN B 8 -5.636 -16.179 -5.999 1.00 0.82 C ATOM 619 CG GLN B 8 -4.765 -16.303 -7.237 1.00 1.18 C ATOM 620 CD GLN B 8 -3.617 -17.275 -7.047 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.825 -18.480 -6.905 1.00 2.16 O ATOM 622 NE2 GLN B 8 -2.395 -16.754 -7.043 1.00 2.22 N ATOM 0 H GLN B 8 -6.281 -16.386 -3.598 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.920 -15.429 -4.953 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.849 -17.176 -5.613 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.591 -15.735 -6.280 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.378 -16.630 -8.077 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.367 -15.322 -7.496 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -2.269 -15.749 -7.164 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -1.583 -17.359 -6.919 1.00 2.22 H new ATOM 631 N LYS B 9 -6.587 -13.534 -4.606 1.00 0.57 N ATOM 632 CA LYS B 9 -7.080 -12.166 -4.698 1.00 0.58 C ATOM 633 C LYS B 9 -6.197 -11.220 -3.894 1.00 0.50 C ATOM 634 O LYS B 9 -5.930 -10.094 -4.317 1.00 0.59 O ATOM 635 CB LYS B 9 -8.524 -12.085 -4.201 1.00 0.64 C ATOM 636 CG LYS B 9 -9.557 -12.289 -5.299 1.00 1.01 C ATOM 637 CD LYS B 9 -10.660 -11.243 -5.237 1.00 1.26 C ATOM 638 CE LYS B 9 -11.977 -11.848 -4.777 1.00 1.86 C ATOM 639 NZ LYS B 9 -12.108 -11.832 -3.293 1.00 2.37 N ATOM 0 H LYS B 9 -7.238 -14.189 -4.173 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.050 -11.863 -5.745 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.676 -12.837 -3.426 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.686 -11.112 -3.737 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.067 -12.244 -6.272 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.993 -13.284 -5.207 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -10.368 -10.444 -4.555 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.790 -10.791 -6.220 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -12.805 -11.295 -5.220 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -12.050 -12.874 -5.137 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -13.019 -12.253 -3.020 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -11.333 -12.381 -2.870 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -12.064 -10.851 -2.951 1.00 2.37 H new ATOM 653 N ILE B 10 -5.742 -11.682 -2.734 1.00 0.41 N ATOM 654 CA ILE B 10 -4.886 -10.868 -1.880 1.00 0.38 C ATOM 655 C ILE B 10 -3.517 -10.666 -2.512 1.00 0.36 C ATOM 656 O ILE B 10 -2.982 -9.559 -2.504 1.00 0.37 O ATOM 657 CB ILE B 10 -4.699 -11.482 -0.482 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.311 -12.958 -0.573 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.961 -11.308 0.348 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.906 -13.553 0.757 1.00 1.11 C ATOM 0 H ILE B 10 -5.950 -12.610 -2.366 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.391 -9.908 -1.772 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.883 -10.954 0.012 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.152 -13.523 -0.975 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.487 -13.067 -1.278 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.812 -11.748 1.334 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.183 -10.246 0.454 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.794 -11.805 -0.148 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.643 -14.602 0.621 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -3.046 -13.011 1.151 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.737 -13.475 1.459 1.00 1.11 H new ATOM 672 N ASP B 11 -2.955 -11.736 -3.071 1.00 0.39 N ATOM 673 CA ASP B 11 -1.649 -11.657 -3.717 1.00 0.47 C ATOM 674 C ASP B 11 -1.628 -10.490 -4.692 1.00 0.48 C ATOM 675 O ASP B 11 -0.615 -9.805 -4.854 1.00 0.52 O ATOM 676 CB ASP B 11 -1.332 -12.962 -4.450 1.00 0.58 C ATOM 677 CG ASP B 11 0.088 -12.997 -4.979 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.388 -12.242 -5.928 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.902 -13.780 -4.444 1.00 1.45 O ATOM 0 H ASP B 11 -3.382 -12.662 -3.089 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.888 -11.499 -2.952 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.485 -13.802 -3.773 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -2.029 -13.089 -5.279 1.00 0.58 H new ATOM 684 N ASP B 12 -2.774 -10.251 -5.317 1.00 0.48 N ATOM 685 CA ASP B 12 -2.910 -9.147 -6.255 1.00 0.53 C ATOM 686 C ASP B 12 -2.771 -7.835 -5.502 1.00 0.49 C ATOM 687 O ASP B 12 -2.049 -6.929 -5.921 1.00 0.54 O ATOM 688 CB ASP B 12 -4.262 -9.209 -6.968 1.00 0.60 C ATOM 689 CG ASP B 12 -4.334 -8.266 -8.153 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.419 -8.308 -9.003 1.00 1.44 O ATOM 691 OD2 ASP B 12 -5.306 -7.485 -8.232 1.00 1.32 O ATOM 0 H ASP B 12 -3.620 -10.806 -5.191 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.127 -9.219 -7.010 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.445 -10.229 -7.307 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.054 -8.961 -6.261 1.00 0.60 H new ATOM 696 N ILE B 13 -3.452 -7.758 -4.364 1.00 0.43 N ATOM 697 CA ILE B 13 -3.395 -6.577 -3.523 1.00 0.44 C ATOM 698 C ILE B 13 -1.966 -6.341 -3.055 1.00 0.42 C ATOM 699 O ILE B 13 -1.466 -5.223 -3.112 1.00 0.45 O ATOM 700 CB ILE B 13 -4.317 -6.713 -2.296 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.731 -7.096 -2.734 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.334 -5.418 -1.496 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.711 -7.214 -1.586 1.00 0.50 C ATOM 0 H ILE B 13 -4.050 -8.503 -4.006 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.737 -5.730 -4.117 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.929 -7.505 -1.655 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.098 -6.350 -3.439 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.692 -8.046 -3.267 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.990 -5.532 -0.633 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.324 -5.187 -1.156 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.700 -4.606 -2.125 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.693 -7.488 -1.972 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.367 -7.981 -0.892 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.780 -6.258 -1.066 1.00 0.50 H new ATOM 715 N ASP B 14 -1.308 -7.408 -2.606 1.00 0.40 N ATOM 716 CA ASP B 14 0.073 -7.321 -2.138 1.00 0.43 C ATOM 717 C ASP B 14 0.940 -6.569 -3.141 1.00 0.46 C ATOM 718 O ASP B 14 1.883 -5.871 -2.765 1.00 0.48 O ATOM 719 CB ASP B 14 0.643 -8.720 -1.903 1.00 0.44 C ATOM 720 CG ASP B 14 1.680 -8.744 -0.797 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.680 -7.814 0.036 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.492 -9.692 -0.765 1.00 1.32 O ATOM 0 H ASP B 14 -1.710 -8.344 -2.557 1.00 0.40 H new ATOM 0 HA ASP B 14 0.077 -6.772 -1.197 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.169 -9.402 -1.651 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.092 -9.086 -2.826 1.00 0.44 H new ATOM 727 N HIS B 15 0.608 -6.709 -4.420 1.00 0.47 N ATOM 728 CA HIS B 15 1.350 -6.036 -5.476 1.00 0.52 C ATOM 729 C HIS B 15 0.984 -4.559 -5.522 1.00 0.53 C ATOM 730 O HIS B 15 1.791 -3.718 -5.921 1.00 0.56 O ATOM 731 CB HIS B 15 1.058 -6.687 -6.827 1.00 0.56 C ATOM 732 CG HIS B 15 2.036 -6.310 -7.897 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.067 -5.417 -7.694 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.136 -6.712 -9.186 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.758 -5.286 -8.812 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.215 -6.060 -9.732 1.00 1.19 N ATOM 0 H HIS B 15 -0.169 -7.282 -4.749 1.00 0.47 H new ATOM 0 HA HIS B 15 2.415 -6.128 -5.262 1.00 0.52 H new ATOM 0 HB2 HIS B 15 1.062 -7.770 -6.708 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.055 -6.406 -7.147 1.00 0.56 H new ATOM 0 HD1 HIS B 15 3.265 -4.934 -6.818 1.00 0.92 H new ATOM 0 HD2 HIS B 15 1.489 -7.414 -9.691 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.622 -4.652 -8.950 1.00 1.12 H new ATOM 745 N GLU B 16 -0.240 -4.249 -5.108 1.00 0.52 N ATOM 746 CA GLU B 16 -0.716 -2.874 -5.101 1.00 0.56 C ATOM 747 C GLU B 16 -0.299 -2.158 -3.822 1.00 0.57 C ATOM 748 O GLU B 16 -0.022 -0.960 -3.832 1.00 0.64 O ATOM 749 CB GLU B 16 -2.240 -2.840 -5.246 1.00 0.58 C ATOM 750 CG GLU B 16 -2.774 -3.817 -6.280 1.00 0.59 C ATOM 751 CD GLU B 16 -4.267 -4.045 -6.149 1.00 1.29 C ATOM 752 OE1 GLU B 16 -4.987 -3.082 -5.809 1.00 1.99 O ATOM 753 OE2 GLU B 16 -4.717 -5.186 -6.386 1.00 2.03 O ATOM 0 H GLU B 16 -0.919 -4.933 -4.773 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.265 -2.356 -5.947 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.694 -3.062 -4.280 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.548 -1.831 -5.519 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.554 -3.440 -7.279 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.254 -4.770 -6.177 1.00 0.59 H new ATOM 760 N ILE B 17 -0.251 -2.903 -2.724 1.00 0.53 N ATOM 761 CA ILE B 17 0.136 -2.349 -1.433 1.00 0.57 C ATOM 762 C ILE B 17 1.582 -1.872 -1.464 1.00 0.57 C ATOM 763 O ILE B 17 1.940 -0.883 -0.823 1.00 0.61 O ATOM 764 CB ILE B 17 -0.023 -3.391 -0.307 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.411 -4.030 -0.365 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.210 -2.747 1.052 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.454 -5.434 0.195 1.00 1.06 C ATOM 0 H ILE B 17 -0.477 -3.898 -2.703 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.524 -1.505 -1.233 1.00 0.57 H new ATOM 0 HB ILE B 17 0.724 -4.172 -0.450 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.113 -3.406 0.188 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.750 -4.050 -1.401 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.094 -3.497 1.835 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.218 -2.335 1.091 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.515 -1.948 1.205 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.469 -5.824 0.121 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.778 -6.073 -0.373 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.146 -5.418 1.241 1.00 1.06 H new ATOM 779 N ALA B 18 2.409 -2.588 -2.220 1.00 0.53 N ATOM 780 CA ALA B 18 3.821 -2.254 -2.346 1.00 0.55 C ATOM 781 C ALA B 18 4.030 -1.110 -3.332 1.00 0.55 C ATOM 782 O ALA B 18 4.904 -0.264 -3.139 1.00 0.57 O ATOM 783 CB ALA B 18 4.612 -3.480 -2.778 1.00 0.58 C ATOM 0 H ALA B 18 2.122 -3.407 -2.756 1.00 0.53 H new ATOM 0 HA ALA B 18 4.182 -1.925 -1.371 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.666 -3.219 -2.869 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.496 -4.268 -2.034 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.241 -3.832 -3.741 1.00 0.58 H new ATOM 789 N ASP B 19 3.225 -1.089 -4.390 1.00 0.55 N ATOM 790 CA ASP B 19 3.325 -0.048 -5.406 1.00 0.57 C ATOM 791 C ASP B 19 3.221 1.338 -4.777 1.00 0.55 C ATOM 792 O ASP B 19 3.996 2.238 -5.101 1.00 0.57 O ATOM 793 CB ASP B 19 2.230 -0.225 -6.459 1.00 0.61 C ATOM 794 CG ASP B 19 2.568 0.464 -7.766 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.328 -0.121 -8.568 1.00 1.57 O ATOM 796 OD2 ASP B 19 2.073 1.589 -7.990 1.00 1.58 O ATOM 0 H ASP B 19 2.497 -1.781 -4.566 1.00 0.55 H new ATOM 0 HA ASP B 19 4.299 -0.138 -5.887 1.00 0.57 H new ATOM 0 HB2 ASP B 19 2.074 -1.288 -6.642 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.291 0.173 -6.074 1.00 0.61 H new ATOM 801 N LEU B 20 2.261 1.500 -3.874 1.00 0.52 N ATOM 802 CA LEU B 20 2.058 2.775 -3.196 1.00 0.52 C ATOM 803 C LEU B 20 3.225 3.090 -2.270 1.00 0.50 C ATOM 804 O LEU B 20 3.793 4.182 -2.319 1.00 0.50 O ATOM 805 CB LEU B 20 0.751 2.756 -2.401 1.00 0.57 C ATOM 806 CG LEU B 20 -0.442 2.115 -3.115 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.738 2.486 -2.412 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.490 2.536 -4.579 1.00 0.62 C ATOM 0 H LEU B 20 1.611 0.765 -3.594 1.00 0.52 H new ATOM 0 HA LEU B 20 1.999 3.554 -3.956 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.922 2.223 -1.466 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.489 3.781 -2.141 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.321 1.032 -3.078 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.578 2.024 -2.930 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.707 2.132 -1.382 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.859 3.569 -2.420 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.346 2.068 -5.064 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.585 3.620 -4.643 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.427 2.222 -5.078 1.00 0.62 H new ATOM 820 N GLN B 21 3.579 2.128 -1.422 1.00 0.51 N ATOM 821 CA GLN B 21 4.680 2.305 -0.480 1.00 0.52 C ATOM 822 C GLN B 21 5.942 2.781 -1.193 1.00 0.51 C ATOM 823 O GLN B 21 6.758 3.501 -0.618 1.00 0.51 O ATOM 824 CB GLN B 21 4.960 0.995 0.259 1.00 0.56 C ATOM 825 CG GLN B 21 5.827 1.167 1.496 1.00 0.88 C ATOM 826 CD GLN B 21 5.453 0.207 2.608 1.00 1.31 C ATOM 827 OE1 GLN B 21 4.287 -0.158 2.764 1.00 1.98 O ATOM 828 NE2 GLN B 21 6.443 -0.209 3.390 1.00 1.93 N ATOM 0 H GLN B 21 3.120 1.219 -1.368 1.00 0.51 H new ATOM 0 HA GLN B 21 4.387 3.068 0.241 1.00 0.52 H new ATOM 0 HB2 GLN B 21 4.012 0.542 0.550 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.449 0.300 -0.423 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.872 1.016 1.226 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.737 2.191 1.859 1.00 0.88 H new ATOM 0 HE21 GLN B 21 7.395 0.118 3.225 1.00 1.93 H new ATOM 0 HE22 GLN B 21 6.251 -0.856 4.155 1.00 1.93 H new ATOM 837 N ALA B 22 6.094 2.378 -2.449 1.00 0.52 N ATOM 838 CA ALA B 22 7.254 2.767 -3.242 1.00 0.55 C ATOM 839 C ALA B 22 7.150 4.224 -3.680 1.00 0.54 C ATOM 840 O ALA B 22 8.155 4.926 -3.782 1.00 0.62 O ATOM 841 CB ALA B 22 7.398 1.858 -4.452 1.00 0.60 C ATOM 0 H ALA B 22 5.428 1.782 -2.940 1.00 0.52 H new ATOM 0 HA ALA B 22 8.142 2.662 -2.619 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.268 2.162 -5.034 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.525 0.828 -4.120 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.504 1.932 -5.071 1.00 0.60 H new ATOM 847 N LYS B 23 5.925 4.670 -3.936 1.00 0.54 N ATOM 848 CA LYS B 23 5.686 6.044 -4.361 1.00 0.55 C ATOM 849 C LYS B 23 5.966 7.021 -3.224 1.00 0.49 C ATOM 850 O LYS B 23 6.444 8.133 -3.451 1.00 0.55 O ATOM 851 CB LYS B 23 4.243 6.206 -4.846 1.00 0.59 C ATOM 852 CG LYS B 23 4.097 6.133 -6.357 1.00 0.69 C ATOM 853 CD LYS B 23 3.716 4.735 -6.814 1.00 0.76 C ATOM 854 CE LYS B 23 2.306 4.370 -6.376 1.00 0.96 C ATOM 855 NZ LYS B 23 1.317 4.558 -7.473 1.00 1.43 N ATOM 0 H LYS B 23 5.083 4.100 -3.857 1.00 0.54 H new ATOM 0 HA LYS B 23 6.365 6.268 -5.183 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.627 5.430 -4.392 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.857 7.164 -4.498 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.338 6.843 -6.685 1.00 0.69 H new ATOM 0 HG3 LYS B 23 5.034 6.428 -6.829 1.00 0.69 H new ATOM 0 HD2 LYS B 23 3.788 4.674 -7.900 1.00 0.76 H new ATOM 0 HD3 LYS B 23 4.423 4.013 -6.406 1.00 0.76 H new ATOM 0 HE2 LYS B 23 2.286 3.332 -6.044 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.021 4.984 -5.521 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 0.395 4.818 -7.068 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 1.642 5.315 -8.108 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 1.222 3.673 -8.010 1.00 1.43 H new ATOM 869 N ARG B 24 5.666 6.599 -2.001 1.00 0.45 N ATOM 870 CA ARG B 24 5.885 7.437 -0.826 1.00 0.47 C ATOM 871 C ARG B 24 7.377 7.607 -0.549 1.00 0.52 C ATOM 872 O ARG B 24 7.835 8.703 -0.224 1.00 0.60 O ATOM 873 CB ARG B 24 5.192 6.828 0.394 1.00 0.55 C ATOM 874 CG ARG B 24 5.390 7.631 1.670 1.00 1.05 C ATOM 875 CD ARG B 24 4.123 7.668 2.509 1.00 1.09 C ATOM 876 NE ARG B 24 3.922 8.972 3.138 1.00 1.29 N ATOM 877 CZ ARG B 24 4.603 9.395 4.200 1.00 1.81 C ATOM 878 NH1 ARG B 24 5.531 8.623 4.753 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.357 10.594 4.711 1.00 2.12 N ATOM 0 H ARG B 24 5.270 5.681 -1.796 1.00 0.45 H new ATOM 0 HA ARG B 24 5.458 8.420 -1.025 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.125 6.743 0.190 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.569 5.817 0.549 1.00 0.55 H new ATOM 0 HG2 ARG B 24 6.201 7.195 2.253 1.00 1.05 H new ATOM 0 HG3 ARG B 24 5.690 8.648 1.418 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.264 7.432 1.880 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.175 6.898 3.279 1.00 1.09 H new ATOM 0 HE ARG B 24 3.219 9.594 2.740 1.00 1.29 H new ATOM 0 HH11 ARG B 24 5.725 7.700 4.364 1.00 2.28 H new ATOM 0 HH12 ARG B 24 6.050 8.953 5.567 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.646 11.192 4.290 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.879 10.918 5.525 1.00 2.12 H new ATOM 893 N THR B 25 8.126 6.517 -0.675 1.00 0.52 N ATOM 894 CA THR B 25 9.565 6.544 -0.433 1.00 0.60 C ATOM 895 C THR B 25 10.280 7.428 -1.449 1.00 0.61 C ATOM 896 O THR B 25 11.003 8.353 -1.080 1.00 0.67 O ATOM 897 CB THR B 25 10.139 5.131 -0.493 1.00 0.64 C ATOM 898 OG1 THR B 25 9.128 4.166 -0.268 1.00 0.70 O ATOM 899 CG2 THR B 25 11.240 4.889 0.517 1.00 0.75 C ATOM 0 H THR B 25 7.761 5.603 -0.943 1.00 0.52 H new ATOM 0 HA THR B 25 9.726 6.960 0.562 1.00 0.60 H new ATOM 0 HB THR B 25 10.559 5.034 -1.494 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.584 4.067 -1.077 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.604 3.866 0.421 1.00 0.75 H new ATOM 0 HG22 THR B 25 12.060 5.584 0.335 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.851 5.042 1.523 1.00 0.75 H new ATOM 907 N ARG B 26 10.077 7.138 -2.733 1.00 0.61 N ATOM 908 CA ARG B 26 10.707 7.908 -3.800 1.00 0.68 C ATOM 909 C ARG B 26 10.514 9.400 -3.565 1.00 0.64 C ATOM 910 O ARG B 26 11.442 10.195 -3.725 1.00 0.71 O ATOM 911 CB ARG B 26 10.129 7.508 -5.160 1.00 0.72 C ATOM 912 CG ARG B 26 8.634 7.753 -5.283 1.00 0.67 C ATOM 913 CD ARG B 26 8.125 7.396 -6.671 1.00 1.10 C ATOM 914 NE ARG B 26 7.098 8.327 -7.133 1.00 1.56 N ATOM 915 CZ ARG B 26 7.359 9.546 -7.600 1.00 2.14 C ATOM 916 NH1 ARG B 26 8.610 9.983 -7.672 1.00 2.60 N ATOM 917 NH2 ARG B 26 6.366 10.329 -7.998 1.00 2.89 N ATOM 0 H ARG B 26 9.482 6.376 -3.058 1.00 0.61 H new ATOM 0 HA ARG B 26 11.775 7.690 -3.797 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.645 8.064 -5.942 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.331 6.451 -5.334 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.104 7.161 -4.536 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.417 8.800 -5.073 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.958 7.397 -7.374 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.719 6.385 -6.659 1.00 1.10 H new ATOM 0 HE ARG B 26 6.124 8.025 -7.096 1.00 1.56 H new ATOM 0 HH11 ARG B 26 9.378 9.384 -7.369 1.00 2.60 H new ATOM 0 HH12 ARG B 26 8.804 10.918 -8.031 1.00 2.60 H new ATOM 0 HH21 ARG B 26 5.403 9.997 -7.946 1.00 2.89 H new ATOM 0 HH22 ARG B 26 6.565 11.263 -8.356 1.00 2.89 H new ATOM 931 N LEU B 27 9.303 9.771 -3.165 1.00 0.57 N ATOM 932 CA LEU B 27 8.994 11.164 -2.889 1.00 0.55 C ATOM 933 C LEU B 27 9.836 11.663 -1.723 1.00 0.56 C ATOM 934 O LEU B 27 10.319 12.796 -1.729 1.00 0.61 O ATOM 935 CB LEU B 27 7.505 11.333 -2.577 1.00 0.51 C ATOM 936 CG LEU B 27 6.656 11.859 -3.735 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.845 10.994 -4.971 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.189 11.914 -3.337 1.00 1.34 C ATOM 0 H LEU B 27 8.524 9.128 -3.026 1.00 0.57 H new ATOM 0 HA LEU B 27 9.229 11.755 -3.774 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.104 10.370 -2.261 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.402 12.014 -1.732 1.00 0.51 H new ATOM 0 HG LEU B 27 6.985 12.871 -3.973 1.00 0.60 H new ATOM 0 HD11 LEU B 27 6.233 11.383 -5.785 1.00 1.38 H new ATOM 0 HD12 LEU B 27 7.894 11.007 -5.267 1.00 1.38 H new ATOM 0 HD13 LEU B 27 6.544 9.970 -4.748 1.00 1.38 H new ATOM 0 HD21 LEU B 27 4.599 12.291 -4.173 1.00 1.34 H new ATOM 0 HD22 LEU B 27 4.846 10.914 -3.072 1.00 1.34 H new ATOM 0 HD23 LEU B 27 5.069 12.577 -2.480 1.00 1.34 H new ATOM 950 N VAL B 28 10.027 10.801 -0.726 1.00 0.57 N ATOM 951 CA VAL B 28 10.828 11.155 0.436 1.00 0.63 C ATOM 952 C VAL B 28 12.255 11.470 0.016 1.00 0.73 C ATOM 953 O VAL B 28 12.847 12.448 0.468 1.00 0.79 O ATOM 954 CB VAL B 28 10.847 10.025 1.480 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.597 10.460 2.731 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.430 9.586 1.821 1.00 0.63 C ATOM 0 H VAL B 28 9.639 9.858 -0.702 1.00 0.57 H new ATOM 0 HA VAL B 28 10.371 12.035 0.889 1.00 0.63 H new ATOM 0 HB VAL B 28 11.372 9.172 1.052 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.598 9.646 3.456 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.624 10.715 2.469 1.00 0.77 H new ATOM 0 HG13 VAL B 28 11.106 11.331 3.165 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.465 8.786 2.561 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.875 10.432 2.227 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.934 9.225 0.920 1.00 0.63 H new ATOM 966 N GLN B 29 12.794 10.639 -0.873 1.00 0.80 N ATOM 967 CA GLN B 29 14.146 10.839 -1.376 1.00 0.92 C ATOM 968 C GLN B 29 14.287 12.257 -1.912 1.00 0.94 C ATOM 969 O GLN B 29 15.346 12.875 -1.805 1.00 1.02 O ATOM 970 CB GLN B 29 14.465 9.824 -2.476 1.00 1.05 C ATOM 971 CG GLN B 29 15.130 8.559 -1.961 1.00 1.34 C ATOM 972 CD GLN B 29 14.603 7.307 -2.635 1.00 1.63 C ATOM 973 OE1 GLN B 29 13.389 6.908 -2.277 1.00 2.33 O flip ATOM 974 NE2 GLN B 29 15.281 6.706 -3.470 1.00 1.99 N flip ATOM 0 H GLN B 29 12.315 9.824 -1.257 1.00 0.80 H new ATOM 0 HA GLN B 29 14.852 10.692 -0.559 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.542 9.556 -2.990 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.116 10.293 -3.214 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.206 8.628 -2.121 1.00 1.34 H new ATOM 0 HG3 GLN B 29 14.972 8.482 -0.885 1.00 1.34 H new ATOM 0 HE21 GLN B 29 16.210 7.049 -3.715 1.00 1.99 H new ATOM 0 HE22 GLN B 29 14.913 5.866 -3.916 1.00 1.99 H new ATOM 983 N GLN B 30 13.196 12.770 -2.473 1.00 0.93 N ATOM 984 CA GLN B 30 13.178 14.122 -3.008 1.00 1.05 C ATOM 985 C GLN B 30 13.286 15.137 -1.877 1.00 1.03 C ATOM 986 O GLN B 30 13.854 16.216 -2.051 1.00 1.16 O ATOM 987 CB GLN B 30 11.896 14.363 -3.808 1.00 1.14 C ATOM 988 CG GLN B 30 11.631 13.306 -4.868 1.00 1.56 C ATOM 989 CD GLN B 30 10.919 13.865 -6.084 1.00 1.85 C ATOM 990 OE1 GLN B 30 9.904 14.550 -5.964 1.00 2.32 O ATOM 991 NE2 GLN B 30 11.450 13.575 -7.266 1.00 2.39 N ATOM 0 H GLN B 30 12.314 12.267 -2.568 1.00 0.93 H new ATOM 0 HA GLN B 30 14.033 14.242 -3.674 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.050 14.397 -3.121 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.956 15.340 -4.288 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.577 12.862 -5.178 1.00 1.56 H new ATOM 0 HG3 GLN B 30 11.030 12.506 -4.436 1.00 1.56 H new ATOM 0 HE21 GLN B 30 12.293 13.003 -7.320 1.00 2.39 H new ATOM 0 HE22 GLN B 30 11.015 13.924 -8.120 1.00 2.39 H new ATOM 1000 N HIS B 31 12.749 14.781 -0.710 1.00 0.92 N ATOM 1001 CA HIS B 31 12.803 15.665 0.451 1.00 1.01 C ATOM 1002 C HIS B 31 13.120 14.880 1.723 1.00 1.11 C ATOM 1003 O HIS B 31 12.223 14.528 2.488 1.00 1.33 O ATOM 1004 CB HIS B 31 11.486 16.430 0.617 1.00 1.26 C ATOM 1005 CG HIS B 31 10.311 15.552 0.907 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.903 14.548 0.062 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.450 15.535 1.952 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.841 13.952 0.570 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.545 14.528 1.719 1.00 3.18 N ATOM 0 H HIS B 31 12.275 13.893 -0.545 1.00 0.92 H new ATOM 0 HA HIS B 31 13.604 16.385 0.282 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.596 17.153 1.425 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.289 16.997 -0.293 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.351 14.302 -0.821 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.471 16.191 2.809 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.304 13.130 0.120 1.00 2.71 H new