USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 385 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 GLN : amide:sc=-0.00676 K(o=-0.0068,f=-1.3) USER MOD Single : A 9 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00288) USER MOD Single : A 15 HIS : no HD1:sc= -0.0865 X(o=-0.087,f=-0.58) USER MOD Single : A 21 GLN : amide:sc= -0.0728 K(o=-0.073,f=-1.8!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.126 USER MOD Single : B 8 GLN : amide:sc=-0.00462 X(o=-0.0046,f=0) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HE2:sc= -0.11 K(o=-0.11,f=-1.6) USER MOD Single : B 21 GLN : amide:sc= -0.0094 K(o=-0.0094,f=-1.1) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 74:sc= 0.331 USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -2.11 K(o=-2.1,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.061 16.614 0.681 1.00 0.66 N ATOM 72 CA GLU A 7 5.610 16.026 1.937 1.00 0.63 C ATOM 73 C GLU A 7 4.090 15.915 1.974 1.00 0.59 C ATOM 74 O GLU A 7 3.540 15.015 2.605 1.00 0.56 O ATOM 75 CB GLU A 7 6.101 16.866 3.120 1.00 0.76 C ATOM 76 CG GLU A 7 5.687 16.312 4.473 1.00 0.78 C ATOM 77 CD GLU A 7 6.527 16.862 5.609 1.00 1.41 C ATOM 78 OE1 GLU A 7 6.258 17.999 6.049 1.00 1.96 O ATOM 79 OE2 GLU A 7 7.453 16.154 6.059 1.00 2.15 O ATOM 0 HA GLU A 7 6.029 15.023 2.011 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.188 16.932 3.081 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.716 17.881 3.019 1.00 0.76 H new ATOM 0 HG2 GLU A 7 4.638 16.549 4.653 1.00 0.78 H new ATOM 0 HG3 GLU A 7 5.770 15.225 4.458 1.00 0.78 H new ATOM 86 N GLN A 8 3.417 16.830 1.286 1.00 0.64 N ATOM 87 CA GLN A 8 1.961 16.821 1.238 1.00 0.64 C ATOM 88 C GLN A 8 1.474 15.747 0.275 1.00 0.58 C ATOM 89 O GLN A 8 0.497 15.044 0.545 1.00 0.60 O ATOM 90 CB GLN A 8 1.433 18.190 0.808 1.00 0.74 C ATOM 91 CG GLN A 8 -0.044 18.393 1.103 1.00 1.08 C ATOM 92 CD GLN A 8 -0.599 19.651 0.464 1.00 1.55 C ATOM 93 OE1 GLN A 8 0.040 20.259 -0.394 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.795 20.050 0.882 1.00 2.21 N ATOM 0 H GLN A 8 3.854 17.584 0.756 1.00 0.64 H new ATOM 0 HA GLN A 8 1.582 16.599 2.236 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.006 18.967 1.315 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.602 18.316 -0.261 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.604 17.530 0.744 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.192 18.442 2.182 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -2.290 19.516 1.596 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -2.218 20.891 0.489 1.00 2.21 H new ATOM 103 N LYS A 9 2.168 15.622 -0.849 1.00 0.56 N ATOM 104 CA LYS A 9 1.821 14.633 -1.858 1.00 0.54 C ATOM 105 C LYS A 9 1.915 13.224 -1.286 1.00 0.47 C ATOM 106 O LYS A 9 1.077 12.370 -1.576 1.00 0.52 O ATOM 107 CB LYS A 9 2.739 14.766 -3.073 1.00 0.59 C ATOM 108 CG LYS A 9 2.217 15.726 -4.129 1.00 0.86 C ATOM 109 CD LYS A 9 3.339 16.252 -5.008 1.00 1.16 C ATOM 110 CE LYS A 9 2.895 16.389 -6.456 1.00 1.65 C ATOM 111 NZ LYS A 9 1.793 17.378 -6.608 1.00 2.42 N ATOM 0 H LYS A 9 2.977 16.196 -1.084 1.00 0.56 H new ATOM 0 HA LYS A 9 0.793 14.813 -2.171 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.721 15.104 -2.741 1.00 0.59 H new ATOM 0 HB3 LYS A 9 2.876 13.783 -3.524 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.476 15.220 -4.748 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.711 16.561 -3.645 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.671 17.221 -4.635 1.00 1.16 H new ATOM 0 HD3 LYS A 9 4.194 15.578 -4.951 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.743 16.694 -7.068 1.00 1.65 H new ATOM 0 HE3 LYS A 9 2.566 15.419 -6.828 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 1.531 17.454 -7.612 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 0.968 17.066 -6.057 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 2.109 18.306 -6.261 1.00 2.42 H new ATOM 125 N ILE A 10 2.937 12.987 -0.471 1.00 0.42 N ATOM 126 CA ILE A 10 3.129 11.678 0.136 1.00 0.38 C ATOM 127 C ILE A 10 2.058 11.391 1.178 1.00 0.38 C ATOM 128 O ILE A 10 1.521 10.287 1.230 1.00 0.38 O ATOM 129 CB ILE A 10 4.509 11.531 0.800 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.821 12.726 1.701 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.589 11.356 -0.255 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.033 12.512 2.582 1.00 0.95 C ATOM 0 H ILE A 10 3.641 13.681 -0.217 1.00 0.42 H new ATOM 0 HA ILE A 10 3.058 10.960 -0.681 1.00 0.38 H new ATOM 0 HB ILE A 10 4.488 10.640 1.427 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.983 13.607 1.080 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.955 12.934 2.330 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.559 11.253 0.231 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.382 10.462 -0.843 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.602 12.227 -0.910 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.198 13.398 3.195 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.866 11.650 3.227 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.909 12.334 1.958 1.00 0.95 H new ATOM 144 N ASP A 11 1.742 12.388 2.003 1.00 0.41 N ATOM 145 CA ASP A 11 0.722 12.223 3.034 1.00 0.46 C ATOM 146 C ASP A 11 -0.528 11.601 2.427 1.00 0.46 C ATOM 147 O ASP A 11 -1.205 10.780 3.050 1.00 0.50 O ATOM 148 CB ASP A 11 0.383 13.570 3.674 1.00 0.54 C ATOM 149 CG ASP A 11 0.125 13.454 5.163 1.00 0.75 C ATOM 150 OD1 ASP A 11 1.105 13.461 5.938 1.00 1.48 O ATOM 151 OD2 ASP A 11 -1.057 13.357 5.556 1.00 1.32 O ATOM 0 H ASP A 11 2.175 13.311 1.977 1.00 0.41 H new ATOM 0 HA ASP A 11 1.110 11.562 3.809 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.204 14.267 3.503 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.498 13.989 3.187 1.00 0.54 H new ATOM 156 N ASP A 12 -0.803 11.982 1.186 1.00 0.46 N ATOM 157 CA ASP A 12 -1.948 11.449 0.469 1.00 0.51 C ATOM 158 C ASP A 12 -1.725 9.972 0.194 1.00 0.48 C ATOM 159 O ASP A 12 -2.608 9.141 0.407 1.00 0.52 O ATOM 160 CB ASP A 12 -2.161 12.205 -0.845 1.00 0.56 C ATOM 161 CG ASP A 12 -3.596 12.131 -1.329 1.00 0.70 C ATOM 162 OD1 ASP A 12 -4.512 12.296 -0.496 1.00 1.41 O ATOM 163 OD2 ASP A 12 -3.803 11.907 -2.540 1.00 1.28 O ATOM 0 H ASP A 12 -0.249 12.657 0.658 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.841 11.574 1.081 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.880 13.249 -0.710 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -1.501 11.793 -1.609 1.00 0.56 H new ATOM 168 N ILE A 13 -0.518 9.652 -0.260 1.00 0.43 N ATOM 169 CA ILE A 13 -0.154 8.275 -0.544 1.00 0.44 C ATOM 170 C ILE A 13 -0.256 7.431 0.717 1.00 0.44 C ATOM 171 O ILE A 13 -0.842 6.356 0.705 1.00 0.47 O ATOM 172 CB ILE A 13 1.279 8.167 -1.105 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.498 9.198 -2.216 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.541 6.757 -1.617 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.829 9.056 -2.924 1.00 0.47 C ATOM 0 H ILE A 13 0.223 10.330 -0.438 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.850 7.907 -1.297 1.00 0.44 H new ATOM 0 HB ILE A 13 1.985 8.377 -0.302 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.696 9.106 -2.948 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.428 10.199 -1.790 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.556 6.695 -2.010 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.425 6.046 -0.799 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.830 6.519 -2.409 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.913 9.820 -3.697 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.639 9.178 -2.204 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.895 8.068 -3.381 1.00 0.47 H new ATOM 187 N ASP A 14 0.312 7.935 1.811 1.00 0.43 N ATOM 188 CA ASP A 14 0.283 7.232 3.090 1.00 0.47 C ATOM 189 C ASP A 14 -1.122 6.737 3.414 1.00 0.51 C ATOM 190 O ASP A 14 -1.296 5.677 4.016 1.00 0.55 O ATOM 191 CB ASP A 14 0.777 8.150 4.209 1.00 0.49 C ATOM 192 CG ASP A 14 1.377 7.378 5.368 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.075 6.374 5.115 1.00 1.26 O ATOM 194 OD2 ASP A 14 1.150 7.779 6.529 1.00 1.29 O ATOM 0 H ASP A 14 0.799 8.831 1.836 1.00 0.43 H new ATOM 0 HA ASP A 14 0.943 6.368 3.012 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.523 8.837 3.809 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.053 8.756 4.571 1.00 0.49 H new ATOM 199 N HIS A 15 -2.122 7.508 3.004 1.00 0.51 N ATOM 200 CA HIS A 15 -3.510 7.142 3.247 1.00 0.56 C ATOM 201 C HIS A 15 -3.935 6.018 2.312 1.00 0.57 C ATOM 202 O HIS A 15 -4.808 5.214 2.642 1.00 0.62 O ATOM 203 CB HIS A 15 -4.421 8.354 3.052 1.00 0.59 C ATOM 204 CG HIS A 15 -5.781 8.182 3.652 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.116 7.121 4.467 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.896 8.945 3.554 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.378 7.238 4.842 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.872 8.336 4.302 1.00 1.11 N ATOM 0 H HIS A 15 -1.997 8.388 2.503 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.599 6.795 4.277 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.946 9.230 3.494 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.526 8.552 1.985 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.998 9.862 2.992 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.914 6.552 5.481 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.826 8.677 4.421 1.00 1.11 H new ATOM 217 N GLU A 16 -3.310 5.971 1.142 1.00 0.54 N ATOM 218 CA GLU A 16 -3.623 4.951 0.155 1.00 0.57 C ATOM 219 C GLU A 16 -2.823 3.678 0.407 1.00 0.57 C ATOM 220 O GLU A 16 -3.310 2.573 0.180 1.00 0.63 O ATOM 221 CB GLU A 16 -3.342 5.477 -1.254 1.00 0.56 C ATOM 222 CG GLU A 16 -3.809 6.907 -1.472 1.00 0.57 C ATOM 223 CD GLU A 16 -3.164 7.553 -2.682 1.00 1.30 C ATOM 224 OE1 GLU A 16 -3.141 6.914 -3.755 1.00 1.99 O ATOM 225 OE2 GLU A 16 -2.683 8.699 -2.557 1.00 2.07 O ATOM 0 H GLU A 16 -2.584 6.628 0.856 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.682 4.710 0.243 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.271 5.420 -1.448 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.832 4.828 -1.980 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.892 6.917 -1.594 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.582 7.498 -0.585 1.00 0.57 H new ATOM 232 N ILE A 17 -1.595 3.843 0.886 1.00 0.54 N ATOM 233 CA ILE A 17 -0.722 2.712 1.175 1.00 0.57 C ATOM 234 C ILE A 17 -1.307 1.852 2.290 1.00 0.59 C ATOM 235 O ILE A 17 -1.116 0.636 2.320 1.00 0.62 O ATOM 236 CB ILE A 17 0.685 3.181 1.594 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.225 4.212 0.603 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.633 1.995 1.696 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.201 5.189 1.220 1.00 0.94 C ATOM 0 H ILE A 17 -1.180 4.754 1.083 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.643 2.125 0.260 1.00 0.57 H new ATOM 0 HB ILE A 17 0.612 3.651 2.575 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.715 3.691 -0.220 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.389 4.766 0.176 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.622 2.344 1.993 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.258 1.292 2.440 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.699 1.498 0.728 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.543 5.891 0.459 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.709 5.736 2.024 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.056 4.645 1.622 1.00 0.94 H new ATOM 251 N ALA A 18 -2.019 2.500 3.207 1.00 0.58 N ATOM 252 CA ALA A 18 -2.634 1.809 4.332 1.00 0.61 C ATOM 253 C ALA A 18 -3.946 1.146 3.925 1.00 0.62 C ATOM 254 O ALA A 18 -4.252 0.035 4.358 1.00 0.66 O ATOM 255 CB ALA A 18 -2.866 2.780 5.480 1.00 0.65 C ATOM 0 H ALA A 18 -2.184 3.506 3.191 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.952 1.025 4.661 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.326 2.252 6.315 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.913 3.202 5.798 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.526 3.582 5.150 1.00 0.65 H new ATOM 261 N ASP A 19 -4.721 1.834 3.090 1.00 0.61 N ATOM 262 CA ASP A 19 -6.002 1.308 2.628 1.00 0.64 C ATOM 263 C ASP A 19 -5.836 -0.082 2.023 1.00 0.61 C ATOM 264 O ASP A 19 -6.634 -0.984 2.280 1.00 0.66 O ATOM 265 CB ASP A 19 -6.623 2.254 1.600 1.00 0.66 C ATOM 266 CG ASP A 19 -8.127 2.370 1.754 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.590 2.596 2.891 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.841 2.235 0.738 1.00 1.64 O ATOM 0 H ASP A 19 -4.485 2.755 2.720 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.666 1.231 3.489 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.173 3.242 1.701 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.390 1.899 0.596 1.00 0.66 H new ATOM 273 N LEU A 20 -4.793 -0.250 1.216 1.00 0.56 N ATOM 274 CA LEU A 20 -4.522 -1.531 0.574 1.00 0.54 C ATOM 275 C LEU A 20 -4.073 -2.571 1.594 1.00 0.52 C ATOM 276 O LEU A 20 -4.625 -3.669 1.660 1.00 0.50 O ATOM 277 CB LEU A 20 -3.454 -1.370 -0.510 1.00 0.58 C ATOM 278 CG LEU A 20 -3.638 -0.169 -1.439 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.714 -0.283 -2.640 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.087 -0.050 -1.891 1.00 0.62 C ATOM 0 H LEU A 20 -4.122 0.485 0.991 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.448 -1.877 0.114 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.480 -1.289 -0.027 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.435 -2.276 -1.115 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.380 0.734 -0.885 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.857 0.579 -3.292 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.679 -0.314 -2.301 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.943 -1.196 -3.190 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.193 0.811 -2.551 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.377 -0.954 -2.426 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.730 0.079 -1.021 1.00 0.62 H new ATOM 292 N GLN A 21 -3.062 -2.220 2.384 1.00 0.54 N ATOM 293 CA GLN A 21 -2.531 -3.125 3.399 1.00 0.55 C ATOM 294 C GLN A 21 -3.643 -3.662 4.297 1.00 0.53 C ATOM 295 O GLN A 21 -3.586 -4.803 4.757 1.00 0.53 O ATOM 296 CB GLN A 21 -1.477 -2.411 4.247 1.00 0.60 C ATOM 297 CG GLN A 21 -0.658 -3.350 5.117 1.00 0.87 C ATOM 298 CD GLN A 21 -0.030 -2.646 6.303 1.00 1.25 C ATOM 299 OE1 GLN A 21 -0.229 -1.448 6.506 1.00 1.99 O ATOM 300 NE2 GLN A 21 0.737 -3.387 7.095 1.00 1.74 N ATOM 0 H GLN A 21 -2.594 -1.315 2.341 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.069 -3.968 2.886 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -0.805 -1.860 3.589 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -1.971 -1.677 4.884 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.297 -4.158 5.475 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.126 -3.807 4.514 1.00 0.87 H new ATOM 0 HE21 GLN A 21 0.875 -4.377 6.890 1.00 1.74 H new ATOM 0 HE22 GLN A 21 1.187 -2.966 7.908 1.00 1.74 H new ATOM 309 N ALA A 22 -4.651 -2.834 4.543 1.00 0.55 N ATOM 310 CA ALA A 22 -5.775 -3.227 5.385 1.00 0.57 C ATOM 311 C ALA A 22 -6.670 -4.234 4.672 1.00 0.55 C ATOM 312 O ALA A 22 -7.268 -5.104 5.304 1.00 0.65 O ATOM 313 CB ALA A 22 -6.578 -2.001 5.795 1.00 0.65 C ATOM 0 H ALA A 22 -4.713 -1.886 4.172 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.378 -3.705 6.280 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.414 -2.307 6.423 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -5.938 -1.316 6.351 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -6.958 -1.500 4.904 1.00 0.65 H new ATOM 319 N LYS A 23 -6.759 -4.109 3.352 1.00 0.53 N ATOM 320 CA LYS A 23 -7.585 -5.008 2.553 1.00 0.55 C ATOM 321 C LYS A 23 -6.973 -6.405 2.488 1.00 0.50 C ATOM 322 O LYS A 23 -7.690 -7.403 2.412 1.00 0.57 O ATOM 323 CB LYS A 23 -7.761 -4.450 1.141 1.00 0.61 C ATOM 324 CG LYS A 23 -8.846 -3.390 1.037 1.00 0.70 C ATOM 325 CD LYS A 23 -8.441 -2.264 0.099 1.00 0.79 C ATOM 326 CE LYS A 23 -9.096 -2.411 -1.265 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.326 -1.581 -1.383 1.00 1.53 N ATOM 0 H LYS A 23 -6.270 -3.395 2.813 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.561 -5.084 3.033 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.815 -4.024 0.807 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.999 -5.269 0.462 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.769 -3.847 0.680 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.054 -2.983 2.027 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -8.721 -1.306 0.537 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.357 -2.257 -0.016 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.387 -2.122 -2.041 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.347 -3.458 -1.436 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.742 -1.710 -2.327 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -11.013 -1.874 -0.659 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -10.083 -0.579 -1.245 1.00 1.53 H new ATOM 341 N ARG A 24 -5.646 -6.472 2.513 1.00 0.46 N ATOM 342 CA ARG A 24 -4.945 -7.751 2.453 1.00 0.50 C ATOM 343 C ARG A 24 -5.129 -8.542 3.745 1.00 0.52 C ATOM 344 O ARG A 24 -5.430 -9.735 3.716 1.00 0.60 O ATOM 345 CB ARG A 24 -3.455 -7.525 2.193 1.00 0.61 C ATOM 346 CG ARG A 24 -3.010 -7.954 0.805 1.00 1.15 C ATOM 347 CD ARG A 24 -1.543 -8.354 0.786 1.00 1.41 C ATOM 348 NE ARG A 24 -1.361 -9.749 0.393 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.360 -10.519 0.816 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.563 -10.035 1.636 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.280 -11.780 0.412 1.00 2.74 N ATOM 0 H ARG A 24 -5.035 -5.658 2.574 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.372 -8.329 1.633 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.227 -6.468 2.328 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.877 -8.074 2.937 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.621 -8.792 0.469 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.174 -7.138 0.101 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.000 -7.709 0.095 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.112 -8.197 1.775 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.043 -10.159 -0.245 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.510 -9.065 1.948 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.326 -10.632 1.955 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.984 -12.158 -0.221 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.486 -12.371 0.735 1.00 2.74 H new ATOM 365 N THR A 25 -4.941 -7.870 4.877 1.00 0.53 N ATOM 366 CA THR A 25 -5.078 -8.511 6.180 1.00 0.60 C ATOM 367 C THR A 25 -6.482 -9.067 6.372 1.00 0.59 C ATOM 368 O THR A 25 -6.656 -10.250 6.665 1.00 0.67 O ATOM 369 CB THR A 25 -4.764 -7.517 7.296 1.00 0.66 C ATOM 370 OG1 THR A 25 -3.985 -6.438 6.807 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.015 -8.135 8.456 1.00 0.81 C ATOM 0 H THR A 25 -4.693 -6.881 4.918 1.00 0.53 H new ATOM 0 HA THR A 25 -4.368 -9.337 6.221 1.00 0.60 H new ATOM 0 HB THR A 25 -5.734 -7.172 7.653 1.00 0.66 H new ATOM 0 HG1 THR A 25 -3.797 -5.813 7.538 1.00 0.77 H new ATOM 0 HG21 THR A 25 -3.824 -7.374 9.213 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.613 -8.936 8.890 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.067 -8.541 8.102 1.00 0.81 H new ATOM 379 N ARG A 26 -7.481 -8.207 6.206 1.00 0.56 N ATOM 380 CA ARG A 26 -8.873 -8.617 6.362 1.00 0.61 C ATOM 381 C ARG A 26 -9.150 -9.871 5.543 1.00 0.58 C ATOM 382 O ARG A 26 -9.787 -10.815 6.018 1.00 0.65 O ATOM 383 CB ARG A 26 -9.815 -7.488 5.938 1.00 0.64 C ATOM 384 CG ARG A 26 -9.684 -7.099 4.474 1.00 0.59 C ATOM 385 CD ARG A 26 -10.666 -6.000 4.103 1.00 1.02 C ATOM 386 NE ARG A 26 -10.572 -4.853 5.002 1.00 1.36 N ATOM 387 CZ ARG A 26 -11.525 -3.933 5.133 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.644 -4.020 4.425 1.00 2.38 N ATOM 389 NH2 ARG A 26 -11.358 -2.921 5.974 1.00 2.54 N ATOM 0 H ARG A 26 -7.354 -7.224 5.964 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.051 -8.840 7.414 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.843 -7.792 6.133 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.619 -6.612 6.556 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.667 -6.762 4.275 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.859 -7.973 3.847 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.476 -5.675 3.080 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.681 -6.397 4.128 1.00 1.02 H new ATOM 0 HE ARG A 26 -9.726 -4.751 5.563 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.778 -4.795 3.776 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.370 -3.312 4.530 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -10.500 -2.848 6.520 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -12.088 -2.216 6.075 1.00 2.54 H new ATOM 403 N LEU A 27 -8.646 -9.883 4.315 1.00 0.51 N ATOM 404 CA LEU A 27 -8.820 -11.027 3.436 1.00 0.51 C ATOM 405 C LEU A 27 -8.147 -12.255 4.037 1.00 0.53 C ATOM 406 O LEU A 27 -8.663 -13.367 3.941 1.00 0.59 O ATOM 407 CB LEU A 27 -8.239 -10.733 2.052 1.00 0.47 C ATOM 408 CG LEU A 27 -9.157 -9.942 1.120 1.00 0.66 C ATOM 409 CD1 LEU A 27 -8.403 -9.502 -0.125 1.00 1.31 C ATOM 410 CD2 LEU A 27 -10.375 -10.772 0.741 1.00 1.35 C ATOM 0 H LEU A 27 -8.115 -9.113 3.908 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.887 -11.224 3.329 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.308 -10.180 2.176 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.987 -11.679 1.572 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.498 -9.051 1.648 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -9.073 -8.940 -0.776 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -7.563 -8.870 0.163 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.033 -10.379 -0.655 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -11.017 -10.193 0.077 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -10.052 -11.680 0.232 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -10.929 -11.038 1.641 1.00 1.35 H new ATOM 599 N GLU B 7 -6.699 -16.159 -1.319 1.00 0.60 N ATOM 600 CA GLU B 7 -5.247 -16.027 -1.340 1.00 0.59 C ATOM 601 C GLU B 7 -4.782 -15.389 -2.645 1.00 0.57 C ATOM 602 O GLU B 7 -3.768 -14.693 -2.682 1.00 0.53 O ATOM 603 CB GLU B 7 -4.588 -17.397 -1.164 1.00 0.75 C ATOM 604 CG GLU B 7 -3.342 -17.364 -0.293 1.00 0.78 C ATOM 605 CD GLU B 7 -2.892 -18.748 0.132 1.00 1.29 C ATOM 606 OE1 GLU B 7 -3.379 -19.236 1.174 1.00 1.93 O ATOM 607 OE2 GLU B 7 -2.053 -19.343 -0.576 1.00 1.94 O ATOM 0 HA GLU B 7 -4.951 -15.381 -0.513 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.310 -18.085 -0.725 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.326 -17.794 -2.145 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.535 -16.875 -0.838 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.539 -16.761 0.594 1.00 0.78 H new ATOM 614 N GLN B 8 -5.537 -15.624 -3.711 1.00 0.64 N ATOM 615 CA GLN B 8 -5.209 -15.064 -5.014 1.00 0.69 C ATOM 616 C GLN B 8 -5.618 -13.598 -5.074 1.00 0.63 C ATOM 617 O GLN B 8 -4.903 -12.761 -5.627 1.00 0.67 O ATOM 618 CB GLN B 8 -5.913 -15.850 -6.120 1.00 0.82 C ATOM 619 CG GLN B 8 -5.553 -15.384 -7.522 1.00 1.18 C ATOM 620 CD GLN B 8 -4.550 -16.296 -8.200 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.395 -15.923 -8.409 1.00 2.16 O ATOM 622 NE2 GLN B 8 -4.986 -17.500 -8.549 1.00 2.22 N ATOM 0 H GLN B 8 -6.380 -16.198 -3.698 1.00 0.64 H new ATOM 0 HA GLN B 8 -4.132 -15.136 -5.163 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.660 -16.906 -6.021 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.991 -15.766 -5.984 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -6.458 -15.332 -8.127 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -5.145 -14.375 -7.472 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -5.951 -17.768 -8.357 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -4.356 -18.157 -9.009 1.00 2.22 H new ATOM 631 N LYS B 9 -6.772 -13.297 -4.491 1.00 0.57 N ATOM 632 CA LYS B 9 -7.283 -11.933 -4.464 1.00 0.58 C ATOM 633 C LYS B 9 -6.344 -11.023 -3.682 1.00 0.50 C ATOM 634 O LYS B 9 -6.135 -9.867 -4.050 1.00 0.59 O ATOM 635 CB LYS B 9 -8.682 -11.902 -3.843 1.00 0.64 C ATOM 636 CG LYS B 9 -9.662 -11.017 -4.598 1.00 1.01 C ATOM 637 CD LYS B 9 -10.906 -10.731 -3.771 1.00 1.26 C ATOM 638 CE LYS B 9 -12.176 -10.989 -4.566 1.00 1.86 C ATOM 639 NZ LYS B 9 -13.319 -10.177 -4.065 1.00 2.37 N ATOM 0 H LYS B 9 -7.372 -13.981 -4.030 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.344 -11.570 -5.490 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -9.077 -12.917 -3.805 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.606 -11.551 -2.814 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.176 -10.078 -4.863 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.948 -11.502 -5.531 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -10.902 -11.356 -2.878 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.890 -9.694 -3.435 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -12.000 -10.758 -5.617 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -12.431 -12.047 -4.510 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -14.166 -10.382 -4.633 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -13.504 -10.415 -3.070 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -13.087 -9.166 -4.142 1.00 2.37 H new ATOM 653 N ILE B 10 -5.776 -11.553 -2.603 1.00 0.41 N ATOM 654 CA ILE B 10 -4.857 -10.782 -1.777 1.00 0.38 C ATOM 655 C ILE B 10 -3.532 -10.557 -2.491 1.00 0.36 C ATOM 656 O ILE B 10 -2.986 -9.456 -2.463 1.00 0.37 O ATOM 657 CB ILE B 10 -4.576 -11.461 -0.426 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.182 -12.927 -0.613 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.782 -11.342 0.491 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.667 -13.576 0.653 1.00 1.11 C ATOM 0 H ILE B 10 -5.936 -12.508 -2.283 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.348 -9.826 -1.594 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.735 -10.947 0.039 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.046 -13.485 -0.973 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.415 -12.994 -1.385 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.565 -11.828 1.442 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.005 -10.289 0.664 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.642 -11.823 0.025 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.406 -14.614 0.449 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.784 -13.042 1.002 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.440 -13.540 1.421 1.00 1.11 H new ATOM 672 N ASP B 11 -3.020 -11.600 -3.139 1.00 0.39 N ATOM 673 CA ASP B 11 -1.758 -11.496 -3.864 1.00 0.47 C ATOM 674 C ASP B 11 -1.792 -10.291 -4.794 1.00 0.48 C ATOM 675 O ASP B 11 -0.783 -9.612 -5.003 1.00 0.52 O ATOM 676 CB ASP B 11 -1.494 -12.773 -4.665 1.00 0.58 C ATOM 677 CG ASP B 11 -0.697 -13.793 -3.878 1.00 0.84 C ATOM 678 OD1 ASP B 11 -1.313 -14.567 -3.114 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.542 -13.821 -4.025 1.00 1.45 O ATOM 0 H ASP B 11 -3.457 -12.521 -3.177 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.950 -11.367 -3.144 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.445 -13.213 -4.967 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -0.955 -12.521 -5.578 1.00 0.58 H new ATOM 684 N ASP B 12 -2.975 -10.018 -5.326 1.00 0.48 N ATOM 685 CA ASP B 12 -3.163 -8.882 -6.215 1.00 0.53 C ATOM 686 C ASP B 12 -2.991 -7.594 -5.428 1.00 0.49 C ATOM 687 O ASP B 12 -2.283 -6.678 -5.848 1.00 0.54 O ATOM 688 CB ASP B 12 -4.550 -8.926 -6.860 1.00 0.60 C ATOM 689 CG ASP B 12 -4.664 -7.993 -8.050 1.00 0.75 C ATOM 690 OD1 ASP B 12 -4.782 -6.768 -7.834 1.00 1.32 O ATOM 691 OD2 ASP B 12 -4.635 -8.487 -9.197 1.00 1.44 O ATOM 0 H ASP B 12 -3.818 -10.567 -5.157 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.418 -8.925 -7.009 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.767 -9.945 -7.179 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.302 -8.657 -6.118 1.00 0.60 H new ATOM 696 N ILE B 13 -3.629 -7.546 -4.266 1.00 0.43 N ATOM 697 CA ILE B 13 -3.539 -6.387 -3.397 1.00 0.44 C ATOM 698 C ILE B 13 -2.094 -6.156 -2.976 1.00 0.42 C ATOM 699 O ILE B 13 -1.595 -5.039 -3.040 1.00 0.45 O ATOM 700 CB ILE B 13 -4.414 -6.556 -2.140 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.840 -6.947 -2.535 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.414 -5.275 -1.316 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.800 -7.010 -1.368 1.00 0.50 C ATOM 0 H ILE B 13 -4.215 -8.299 -3.906 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.902 -5.526 -3.959 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.996 -7.355 -1.528 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.215 -6.229 -3.264 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.817 -7.919 -3.028 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.037 -5.411 -0.432 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.395 -5.040 -1.009 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.811 -4.456 -1.916 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.790 -7.293 -1.726 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.449 -7.749 -0.648 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.854 -6.033 -0.888 1.00 0.50 H new ATOM 715 N ASP B 14 -1.423 -7.226 -2.555 1.00 0.40 N ATOM 716 CA ASP B 14 -0.028 -7.145 -2.130 1.00 0.43 C ATOM 717 C ASP B 14 0.813 -6.383 -3.149 1.00 0.46 C ATOM 718 O ASP B 14 1.757 -5.680 -2.790 1.00 0.48 O ATOM 719 CB ASP B 14 0.547 -8.548 -1.928 1.00 0.44 C ATOM 720 CG ASP B 14 1.676 -8.573 -0.915 1.00 0.51 C ATOM 721 OD1 ASP B 14 2.194 -7.487 -0.577 1.00 1.32 O ATOM 722 OD2 ASP B 14 2.042 -9.677 -0.462 1.00 1.13 O ATOM 0 H ASP B 14 -1.825 -8.162 -2.499 1.00 0.40 H new ATOM 0 HA ASP B 14 0.004 -6.604 -1.184 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.247 -9.219 -1.599 1.00 0.44 H new ATOM 0 HB3 ASP B 14 0.911 -8.929 -2.882 1.00 0.44 H new ATOM 727 N HIS B 15 0.456 -6.522 -4.421 1.00 0.47 N ATOM 728 CA HIS B 15 1.172 -5.839 -5.488 1.00 0.52 C ATOM 729 C HIS B 15 0.810 -4.362 -5.510 1.00 0.53 C ATOM 730 O HIS B 15 1.606 -3.519 -5.926 1.00 0.56 O ATOM 731 CB HIS B 15 0.843 -6.476 -6.838 1.00 0.56 C ATOM 732 CG HIS B 15 1.796 -6.096 -7.928 1.00 0.76 C ATOM 733 ND1 HIS B 15 2.845 -5.222 -7.739 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.856 -6.477 -9.226 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.509 -5.080 -8.873 1.00 1.12 C ATOM 736 NE2 HIS B 15 2.929 -5.833 -9.790 1.00 1.19 N ATOM 0 H HIS B 15 -0.323 -7.100 -4.736 1.00 0.47 H new ATOM 0 HA HIS B 15 2.242 -5.935 -5.302 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.843 -7.560 -6.728 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.166 -6.186 -7.131 1.00 0.56 H new ATOM 0 HD1 HIS B 15 3.073 -4.757 -6.860 1.00 0.92 H new ATOM 0 HD2 HIS B 15 1.185 -7.160 -9.725 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.377 -4.455 -9.024 1.00 1.12 H new ATOM 745 N GLU B 16 -0.402 -4.054 -5.059 1.00 0.52 N ATOM 746 CA GLU B 16 -0.875 -2.679 -5.028 1.00 0.56 C ATOM 747 C GLU B 16 -0.429 -1.975 -3.750 1.00 0.57 C ATOM 748 O GLU B 16 -0.149 -0.779 -3.757 1.00 0.64 O ATOM 749 CB GLU B 16 -2.400 -2.641 -5.140 1.00 0.58 C ATOM 750 CG GLU B 16 -2.958 -3.603 -6.177 1.00 0.59 C ATOM 751 CD GLU B 16 -2.908 -3.037 -7.583 1.00 1.29 C ATOM 752 OE1 GLU B 16 -1.808 -2.648 -8.027 1.00 1.99 O ATOM 753 OE2 GLU B 16 -3.969 -2.985 -8.240 1.00 2.03 O ATOM 0 H GLU B 16 -1.072 -4.739 -4.711 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.441 -2.154 -5.878 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.833 -2.876 -4.168 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.712 -1.627 -5.391 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.393 -4.535 -6.144 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.990 -3.846 -5.924 1.00 0.59 H new ATOM 760 N ILE B 17 -0.361 -2.729 -2.659 1.00 0.53 N ATOM 761 CA ILE B 17 0.051 -2.185 -1.371 1.00 0.57 C ATOM 762 C ILE B 17 1.497 -1.705 -1.429 1.00 0.57 C ATOM 763 O ILE B 17 1.867 -0.728 -0.777 1.00 0.61 O ATOM 764 CB ILE B 17 -0.084 -3.234 -0.251 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.471 -3.876 -0.288 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.170 -2.599 1.108 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.498 -5.285 0.260 1.00 1.06 C ATOM 0 H ILE B 17 -0.587 -3.723 -2.641 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.606 -1.344 -1.150 1.00 0.57 H new ATOM 0 HB ILE B 17 0.663 -4.011 -0.414 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.164 -3.259 0.284 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.830 -3.888 -1.317 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.070 -3.355 1.887 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.177 -2.183 1.133 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.555 -1.804 1.279 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.513 -5.678 0.203 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.831 -5.916 -0.327 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.170 -5.277 1.299 1.00 1.06 H new ATOM 779 N ALA B 18 2.307 -2.405 -2.214 1.00 0.53 N ATOM 780 CA ALA B 18 3.715 -2.064 -2.366 1.00 0.55 C ATOM 781 C ALA B 18 3.899 -0.894 -3.327 1.00 0.55 C ATOM 782 O ALA B 18 4.741 -0.023 -3.107 1.00 0.57 O ATOM 783 CB ALA B 18 4.497 -3.276 -2.849 1.00 0.58 C ATOM 0 H ALA B 18 2.010 -3.216 -2.757 1.00 0.53 H new ATOM 0 HA ALA B 18 4.098 -1.759 -1.392 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.548 -3.010 -2.959 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.401 -4.084 -2.123 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.103 -3.604 -3.811 1.00 0.58 H new ATOM 789 N ASP B 19 3.108 -0.881 -4.396 1.00 0.55 N ATOM 790 CA ASP B 19 3.185 0.182 -5.393 1.00 0.57 C ATOM 791 C ASP B 19 3.051 1.558 -4.745 1.00 0.55 C ATOM 792 O ASP B 19 3.739 2.505 -5.129 1.00 0.57 O ATOM 793 CB ASP B 19 2.095 -0.003 -6.451 1.00 0.61 C ATOM 794 CG ASP B 19 2.572 -0.822 -7.635 1.00 0.93 C ATOM 795 OD1 ASP B 19 2.888 -2.014 -7.444 1.00 1.58 O ATOM 796 OD2 ASP B 19 2.629 -0.269 -8.754 1.00 1.57 O ATOM 0 H ASP B 19 2.406 -1.594 -4.594 1.00 0.55 H new ATOM 0 HA ASP B 19 4.163 0.122 -5.870 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.232 -0.492 -5.998 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.761 0.974 -6.800 1.00 0.61 H new ATOM 801 N LEU B 20 2.161 1.663 -3.764 1.00 0.52 N ATOM 802 CA LEU B 20 1.938 2.925 -3.067 1.00 0.52 C ATOM 803 C LEU B 20 3.110 3.264 -2.153 1.00 0.50 C ATOM 804 O LEU B 20 3.704 4.337 -2.262 1.00 0.50 O ATOM 805 CB LEU B 20 0.645 2.864 -2.253 1.00 0.57 C ATOM 806 CG LEU B 20 -0.564 2.288 -2.992 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.834 2.518 -2.191 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.692 2.900 -4.381 1.00 0.62 C ATOM 0 H LEU B 20 1.583 0.890 -3.434 1.00 0.52 H new ATOM 0 HA LEU B 20 1.851 3.709 -3.819 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.824 2.264 -1.361 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.399 3.871 -1.916 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.414 1.214 -3.106 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.685 2.102 -2.731 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.746 2.029 -1.221 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.984 3.588 -2.046 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.559 2.475 -4.887 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.816 3.979 -4.293 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.207 2.684 -4.958 1.00 0.62 H new ATOM 820 N GLN B 21 3.435 2.345 -1.248 1.00 0.51 N ATOM 821 CA GLN B 21 4.535 2.549 -0.309 1.00 0.52 C ATOM 822 C GLN B 21 5.799 3.006 -1.031 1.00 0.51 C ATOM 823 O GLN B 21 6.454 3.962 -0.614 1.00 0.51 O ATOM 824 CB GLN B 21 4.814 1.261 0.467 1.00 0.56 C ATOM 825 CG GLN B 21 5.275 1.500 1.896 1.00 0.88 C ATOM 826 CD GLN B 21 5.339 0.222 2.710 1.00 1.31 C ATOM 827 OE1 GLN B 21 4.585 -0.720 2.468 1.00 1.98 O ATOM 828 NE2 GLN B 21 6.243 0.184 3.682 1.00 1.93 N ATOM 0 H GLN B 21 2.953 1.452 -1.145 1.00 0.51 H new ATOM 0 HA GLN B 21 4.239 3.332 0.389 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.910 0.653 0.483 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.575 0.686 -0.060 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.260 1.968 1.883 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.596 2.201 2.380 1.00 0.88 H new ATOM 0 HE21 GLN B 21 6.848 0.988 3.848 1.00 1.93 H new ATOM 0 HE22 GLN B 21 6.333 -0.650 4.263 1.00 1.93 H new ATOM 837 N ALA B 22 6.133 2.318 -2.115 1.00 0.52 N ATOM 838 CA ALA B 22 7.316 2.652 -2.898 1.00 0.55 C ATOM 839 C ALA B 22 7.234 4.078 -3.430 1.00 0.54 C ATOM 840 O ALA B 22 8.242 4.780 -3.512 1.00 0.62 O ATOM 841 CB ALA B 22 7.486 1.667 -4.044 1.00 0.60 C ATOM 0 H ALA B 22 5.601 1.525 -2.472 1.00 0.52 H new ATOM 0 HA ALA B 22 8.186 2.584 -2.245 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.373 1.929 -4.620 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.597 0.659 -3.644 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.609 1.706 -4.690 1.00 0.60 H new ATOM 847 N LYS B 23 6.028 4.498 -3.792 1.00 0.54 N ATOM 848 CA LYS B 23 5.810 5.840 -4.317 1.00 0.55 C ATOM 849 C LYS B 23 6.034 6.893 -3.235 1.00 0.49 C ATOM 850 O LYS B 23 6.526 7.988 -3.511 1.00 0.55 O ATOM 851 CB LYS B 23 4.393 5.964 -4.882 1.00 0.59 C ATOM 852 CG LYS B 23 4.356 6.230 -6.378 1.00 0.69 C ATOM 853 CD LYS B 23 4.166 4.946 -7.168 1.00 0.76 C ATOM 854 CE LYS B 23 2.713 4.749 -7.570 1.00 0.96 C ATOM 855 NZ LYS B 23 2.378 5.484 -8.821 1.00 1.43 N ATOM 0 H LYS B 23 5.185 3.927 -3.731 1.00 0.54 H new ATOM 0 HA LYS B 23 6.530 6.011 -5.117 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.845 5.046 -4.671 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.874 6.771 -4.365 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.545 6.922 -6.606 1.00 0.69 H new ATOM 0 HG3 LYS B 23 5.283 6.714 -6.686 1.00 0.69 H new ATOM 0 HD2 LYS B 23 4.791 4.971 -8.060 1.00 0.76 H new ATOM 0 HD3 LYS B 23 4.497 4.097 -6.570 1.00 0.76 H new ATOM 0 HE2 LYS B 23 2.516 3.686 -7.710 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.064 5.090 -6.764 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 1.379 5.324 -9.061 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 2.541 6.501 -8.680 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 2.979 5.141 -9.597 1.00 1.43 H new ATOM 869 N ARG B 24 5.668 6.555 -2.004 1.00 0.45 N ATOM 870 CA ARG B 24 5.828 7.472 -0.882 1.00 0.47 C ATOM 871 C ARG B 24 7.288 7.567 -0.448 1.00 0.52 C ATOM 872 O ARG B 24 7.789 8.654 -0.162 1.00 0.60 O ATOM 873 CB ARG B 24 4.966 7.027 0.298 1.00 0.55 C ATOM 874 CG ARG B 24 4.495 8.186 1.153 1.00 1.05 C ATOM 875 CD ARG B 24 4.141 7.748 2.561 1.00 1.09 C ATOM 876 NE ARG B 24 3.808 8.890 3.407 1.00 1.29 N ATOM 877 CZ ARG B 24 3.885 8.881 4.734 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.265 7.786 5.379 1.00 2.28 N ATOM 879 NH2 ARG B 24 3.579 9.974 5.416 1.00 2.12 N ATOM 0 H ARG B 24 5.259 5.654 -1.758 1.00 0.45 H new ATOM 0 HA ARG B 24 5.503 8.459 -1.212 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.099 6.482 -0.076 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.536 6.333 0.917 1.00 0.55 H new ATOM 0 HG2 ARG B 24 5.276 8.946 1.195 1.00 1.05 H new ATOM 0 HG3 ARG B 24 3.625 8.649 0.688 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.297 7.060 2.528 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.979 7.204 2.996 1.00 1.09 H new ATOM 0 HE ARG B 24 3.497 9.748 2.952 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.501 6.942 4.857 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.321 7.788 6.397 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.286 10.817 4.923 1.00 2.12 H new ATOM 0 HH22 ARG B 24 3.636 9.972 6.434 1.00 2.12 H new ATOM 893 N THR B 25 7.964 6.425 -0.399 1.00 0.52 N ATOM 894 CA THR B 25 9.366 6.385 0.005 1.00 0.60 C ATOM 895 C THR B 25 10.231 7.193 -0.950 1.00 0.61 C ATOM 896 O THR B 25 10.950 8.102 -0.534 1.00 0.67 O ATOM 897 CB THR B 25 9.865 4.943 0.052 1.00 0.64 C ATOM 898 OG1 THR B 25 8.786 4.041 0.221 1.00 0.70 O ATOM 899 CG2 THR B 25 10.858 4.689 1.165 1.00 0.75 C ATOM 0 H THR B 25 7.566 5.516 -0.633 1.00 0.52 H new ATOM 0 HA THR B 25 9.440 6.824 1.000 1.00 0.60 H new ATOM 0 HB THR B 25 10.366 4.781 -0.903 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.283 3.972 -0.617 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.172 3.645 1.141 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.727 5.333 1.031 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.391 4.906 2.126 1.00 0.75 H new ATOM 907 N ARG B 26 10.159 6.859 -2.235 1.00 0.61 N ATOM 908 CA ARG B 26 10.940 7.561 -3.248 1.00 0.68 C ATOM 909 C ARG B 26 10.751 9.067 -3.113 1.00 0.64 C ATOM 910 O ARG B 26 11.710 9.837 -3.192 1.00 0.71 O ATOM 911 CB ARG B 26 10.541 7.097 -4.650 1.00 0.72 C ATOM 912 CG ARG B 26 9.038 7.032 -4.868 1.00 0.67 C ATOM 913 CD ARG B 26 8.566 8.090 -5.854 1.00 1.10 C ATOM 914 NE ARG B 26 8.559 7.592 -7.229 1.00 1.56 N ATOM 915 CZ ARG B 26 9.515 7.844 -8.123 1.00 2.14 C ATOM 916 NH1 ARG B 26 10.566 8.590 -7.800 1.00 2.60 N ATOM 917 NH2 ARG B 26 9.421 7.346 -9.348 1.00 2.89 N ATOM 0 H ARG B 26 9.570 6.110 -2.598 1.00 0.61 H new ATOM 0 HA ARG B 26 11.994 7.328 -3.095 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.977 7.774 -5.385 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.969 6.111 -4.832 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.766 6.043 -5.238 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.526 7.168 -3.915 1.00 0.67 H new ATOM 0 HD2 ARG B 26 7.563 8.418 -5.582 1.00 1.10 H new ATOM 0 HD3 ARG B 26 9.215 8.963 -5.788 1.00 1.10 H new ATOM 0 HE ARG B 26 7.771 7.014 -7.523 1.00 1.56 H new ATOM 0 HH11 ARG B 26 10.647 8.976 -6.860 1.00 2.60 H new ATOM 0 HH12 ARG B 26 11.291 8.776 -8.492 1.00 2.60 H new ATOM 0 HH21 ARG B 26 8.618 6.771 -9.605 1.00 2.89 H new ATOM 0 HH22 ARG B 26 10.151 7.538 -10.034 1.00 2.89 H new ATOM 931 N LEU B 27 9.508 9.479 -2.883 1.00 0.57 N ATOM 932 CA LEU B 27 9.202 10.891 -2.710 1.00 0.55 C ATOM 933 C LEU B 27 9.928 11.432 -1.485 1.00 0.56 C ATOM 934 O LEU B 27 10.420 12.560 -1.488 1.00 0.61 O ATOM 935 CB LEU B 27 7.691 11.100 -2.564 1.00 0.51 C ATOM 936 CG LEU B 27 6.998 11.701 -3.788 1.00 0.60 C ATOM 937 CD1 LEU B 27 7.116 10.766 -4.981 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.538 11.996 -3.481 1.00 1.34 C ATOM 0 H LEU B 27 8.702 8.858 -2.813 1.00 0.57 H new ATOM 0 HA LEU B 27 9.540 11.433 -3.593 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.227 10.140 -2.338 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.511 11.750 -1.708 1.00 0.51 H new ATOM 0 HG LEU B 27 7.493 12.639 -4.039 1.00 0.60 H new ATOM 0 HD11 LEU B 27 6.617 11.210 -5.842 1.00 1.38 H new ATOM 0 HD12 LEU B 27 8.168 10.605 -5.214 1.00 1.38 H new ATOM 0 HD13 LEU B 27 6.647 9.811 -4.743 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.060 12.423 -4.363 1.00 1.34 H new ATOM 0 HD22 LEU B 27 5.030 11.072 -3.205 1.00 1.34 H new ATOM 0 HD23 LEU B 27 5.476 12.705 -2.655 1.00 1.34 H new ATOM 950 N VAL B 28 10.005 10.608 -0.443 1.00 0.57 N ATOM 951 CA VAL B 28 10.687 10.998 0.783 1.00 0.63 C ATOM 952 C VAL B 28 12.169 11.210 0.517 1.00 0.73 C ATOM 953 O VAL B 28 12.750 12.210 0.937 1.00 0.79 O ATOM 954 CB VAL B 28 10.522 9.939 1.887 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.132 10.426 3.193 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.054 9.581 2.073 1.00 0.63 C ATOM 0 H VAL B 28 9.605 9.670 -0.425 1.00 0.57 H new ATOM 0 HA VAL B 28 10.232 11.928 1.124 1.00 0.63 H new ATOM 0 HB VAL B 28 11.053 9.038 1.580 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.005 9.663 3.961 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.194 10.621 3.048 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.634 11.343 3.507 1.00 0.77 H new ATOM 0 HG21 VAL B 28 8.959 8.831 2.858 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.495 10.473 2.354 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.656 9.182 1.140 1.00 0.63 H new ATOM 966 N GLN B 29 12.769 10.267 -0.201 1.00 0.80 N ATOM 967 CA GLN B 29 14.183 10.357 -0.547 1.00 0.92 C ATOM 968 C GLN B 29 14.479 11.709 -1.184 1.00 0.94 C ATOM 969 O GLN B 29 15.590 12.228 -1.085 1.00 1.02 O ATOM 970 CB GLN B 29 14.574 9.223 -1.500 1.00 1.05 C ATOM 971 CG GLN B 29 15.606 8.271 -0.920 1.00 1.34 C ATOM 972 CD GLN B 29 14.995 7.253 0.024 1.00 1.63 C ATOM 973 OE1 GLN B 29 14.838 7.512 1.217 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.648 6.087 -0.508 1.00 1.99 N ATOM 0 H GLN B 29 12.300 9.433 -0.554 1.00 0.80 H new ATOM 0 HA GLN B 29 14.773 10.260 0.364 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.680 8.659 -1.766 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.966 9.653 -2.422 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.111 7.750 -1.733 1.00 1.34 H new ATOM 0 HG3 GLN B 29 16.365 8.844 -0.388 1.00 1.34 H new ATOM 0 HE21 GLN B 29 14.797 5.916 -1.502 1.00 1.99 H new ATOM 0 HE22 GLN B 29 14.233 5.363 0.078 1.00 1.99 H new ATOM 983 N GLN B 30 13.463 12.277 -1.830 1.00 0.93 N ATOM 984 CA GLN B 30 13.596 13.576 -2.473 1.00 1.05 C ATOM 985 C GLN B 30 13.568 14.691 -1.434 1.00 1.03 C ATOM 986 O GLN B 30 14.202 15.731 -1.609 1.00 1.16 O ATOM 987 CB GLN B 30 12.473 13.781 -3.492 1.00 1.14 C ATOM 988 CG GLN B 30 12.877 14.644 -4.676 1.00 1.56 C ATOM 989 CD GLN B 30 12.087 14.322 -5.929 1.00 1.85 C ATOM 990 OE1 GLN B 30 10.857 14.279 -5.907 1.00 2.32 O ATOM 991 NE2 GLN B 30 12.792 14.093 -7.030 1.00 2.39 N ATOM 0 H GLN B 30 12.539 11.855 -1.920 1.00 0.93 H new ATOM 0 HA GLN B 30 14.554 13.607 -2.992 1.00 1.05 H new ATOM 0 HB2 GLN B 30 12.143 12.809 -3.857 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.620 14.240 -2.993 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.734 15.694 -4.421 1.00 1.56 H new ATOM 0 HG3 GLN B 30 13.940 14.506 -4.876 1.00 1.56 H new ATOM 0 HE21 GLN B 30 13.811 14.139 -7.002 1.00 2.39 H new ATOM 0 HE22 GLN B 30 12.315 13.871 -7.904 1.00 2.39 H new ATOM 1000 N HIS B 31 12.833 14.466 -0.344 1.00 0.92 N ATOM 1001 CA HIS B 31 12.738 15.459 0.723 1.00 1.01 C ATOM 1002 C HIS B 31 12.806 14.794 2.099 1.00 1.11 C ATOM 1003 O HIS B 31 11.869 14.888 2.893 1.00 1.33 O ATOM 1004 CB HIS B 31 11.449 16.276 0.592 1.00 1.26 C ATOM 1005 CG HIS B 31 10.206 15.488 0.858 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.754 14.499 0.018 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.314 15.550 1.877 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.639 13.989 0.502 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.351 14.605 1.633 1.00 3.18 N ATOM 0 H HIS B 31 12.300 13.612 -0.179 1.00 0.92 H new ATOM 0 HA HIS B 31 13.588 16.134 0.626 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.491 17.117 1.285 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.395 16.694 -0.413 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.210 14.205 -0.846 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.354 16.219 2.724 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.058 13.199 0.049 1.00 2.71 H new