USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 385 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 21 GLN : amide:sc= 0 K(o=0.25,f=-0.52!) USER MOD Set 1.2: B 25 THR OG1 : rot 76:sc= 0.252 USER MOD Single : A 8 GLN : amide:sc= -0.0682 K(o=-0.068,f=-0.65) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0794 X(o=-0.079,f=-0.56) USER MOD Single : A 21 GLN : amide:sc= -0.0187 K(o=-0.019,f=-0.89) USER MOD Single : A 23 LYS NZ :NH3+ -152:sc= -1.51 (180deg=-2.09!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.142 USER MOD Single : B 8 GLN : amide:sc= -0.212 K(o=-0.21,f=-1.5!) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.121 K(o=-0.12,f=-0.74) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= -0.323 X(o=-0.32,f=-0.039) USER MOD Single : B 30 GLN : amide:sc= -0.135 K(o=-0.14,f=-2.1!) USER MOD Single : B 31 HIS : no HE2:sc= -2.09 K(o=-2.1,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.905 16.459 0.869 1.00 0.66 N ATOM 72 CA GLU A 7 5.341 15.743 2.009 1.00 0.63 C ATOM 73 C GLU A 7 3.820 15.703 1.924 1.00 0.59 C ATOM 74 O GLU A 7 3.181 14.798 2.459 1.00 0.56 O ATOM 75 CB GLU A 7 5.774 16.406 3.318 1.00 0.76 C ATOM 76 CG GLU A 7 5.558 15.531 4.542 1.00 0.78 C ATOM 77 CD GLU A 7 6.733 15.567 5.500 1.00 1.41 C ATOM 78 OE1 GLU A 7 7.870 15.307 5.055 1.00 1.96 O ATOM 79 OE2 GLU A 7 6.515 15.856 6.695 1.00 2.15 O ATOM 0 HA GLU A 7 5.716 14.720 1.988 1.00 0.63 H new ATOM 0 HB2 GLU A 7 6.830 16.669 3.251 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.221 17.337 3.445 1.00 0.76 H new ATOM 0 HG2 GLU A 7 4.659 15.858 5.064 1.00 0.78 H new ATOM 0 HG3 GLU A 7 5.385 14.503 4.223 1.00 0.78 H new ATOM 86 N GLN A 8 3.245 16.687 1.241 1.00 0.64 N ATOM 87 CA GLN A 8 1.801 16.758 1.078 1.00 0.64 C ATOM 88 C GLN A 8 1.336 15.732 0.050 1.00 0.58 C ATOM 89 O GLN A 8 0.349 15.023 0.261 1.00 0.60 O ATOM 90 CB GLN A 8 1.385 18.164 0.641 1.00 0.74 C ATOM 91 CG GLN A 8 -0.045 18.518 1.015 1.00 1.08 C ATOM 92 CD GLN A 8 -0.164 19.900 1.628 1.00 1.55 C ATOM 93 OE1 GLN A 8 0.612 20.801 1.310 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.138 20.073 2.513 1.00 2.21 N ATOM 0 H GLN A 8 3.758 17.445 0.792 1.00 0.64 H new ATOM 0 HA GLN A 8 1.331 16.535 2.036 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.060 18.891 1.092 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.501 18.249 -0.439 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.673 18.464 0.126 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.426 17.778 1.719 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -1.758 19.298 2.747 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.266 20.981 2.959 1.00 2.21 H new ATOM 103 N LYS A 9 2.062 15.656 -1.058 1.00 0.56 N ATOM 104 CA LYS A 9 1.738 14.717 -2.123 1.00 0.54 C ATOM 105 C LYS A 9 1.791 13.282 -1.612 1.00 0.47 C ATOM 106 O LYS A 9 0.911 12.473 -1.911 1.00 0.52 O ATOM 107 CB LYS A 9 2.701 14.893 -3.299 1.00 0.59 C ATOM 108 CG LYS A 9 2.007 14.954 -4.649 1.00 0.86 C ATOM 109 CD LYS A 9 3.001 14.831 -5.793 1.00 1.16 C ATOM 110 CE LYS A 9 3.010 13.426 -6.376 1.00 1.65 C ATOM 111 NZ LYS A 9 3.152 13.441 -7.858 1.00 2.42 N ATOM 0 H LYS A 9 2.881 16.235 -1.242 1.00 0.56 H new ATOM 0 HA LYS A 9 0.724 14.925 -2.464 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.276 15.808 -3.154 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.412 14.067 -3.302 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.271 14.153 -4.717 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.463 15.895 -4.738 1.00 0.86 H new ATOM 0 HD2 LYS A 9 2.749 15.548 -6.574 1.00 1.16 H new ATOM 0 HD3 LYS A 9 4.000 15.085 -5.437 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.830 12.857 -5.938 1.00 1.65 H new ATOM 0 HE3 LYS A 9 2.086 12.914 -6.105 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 3.154 12.465 -8.216 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 2.356 13.962 -8.278 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 4.045 13.906 -8.116 1.00 2.42 H new ATOM 125 N ILE A 10 2.825 12.970 -0.839 1.00 0.42 N ATOM 126 CA ILE A 10 2.977 11.630 -0.293 1.00 0.38 C ATOM 127 C ILE A 10 1.887 11.325 0.722 1.00 0.38 C ATOM 128 O ILE A 10 1.324 10.234 0.719 1.00 0.38 O ATOM 129 CB ILE A 10 4.346 11.412 0.374 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.690 12.567 1.316 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.428 11.235 -0.677 1.00 0.46 C ATOM 132 CD1 ILE A 10 5.874 12.274 2.212 1.00 0.95 C ATOM 0 H ILE A 10 3.565 13.622 -0.579 1.00 0.42 H new ATOM 0 HA ILE A 10 2.897 10.952 -1.143 1.00 0.38 H new ATOM 0 HB ILE A 10 4.291 10.501 0.969 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.902 13.458 0.725 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.822 12.793 1.935 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.390 11.082 -0.187 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.195 10.369 -1.297 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.477 12.126 -1.302 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.065 13.133 2.855 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.657 11.401 2.828 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.754 12.076 1.599 1.00 0.95 H new ATOM 144 N ASP A 11 1.584 12.294 1.585 1.00 0.41 N ATOM 145 CA ASP A 11 0.548 12.112 2.597 1.00 0.46 C ATOM 146 C ASP A 11 -0.702 11.520 1.959 1.00 0.46 C ATOM 147 O ASP A 11 -1.396 10.691 2.553 1.00 0.50 O ATOM 148 CB ASP A 11 0.215 13.445 3.268 1.00 0.54 C ATOM 149 CG ASP A 11 -0.120 13.284 4.738 1.00 0.75 C ATOM 150 OD1 ASP A 11 0.489 12.413 5.395 1.00 1.48 O ATOM 151 OD2 ASP A 11 -0.992 14.029 5.233 1.00 1.32 O ATOM 0 H ASP A 11 2.039 13.207 1.603 1.00 0.41 H new ATOM 0 HA ASP A 11 0.919 11.425 3.358 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.062 14.123 3.163 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.628 13.907 2.754 1.00 0.54 H new ATOM 156 N ASP A 12 -0.960 11.936 0.726 1.00 0.46 N ATOM 157 CA ASP A 12 -2.106 11.436 -0.018 1.00 0.51 C ATOM 158 C ASP A 12 -1.910 9.958 -0.319 1.00 0.48 C ATOM 159 O ASP A 12 -2.793 9.134 -0.075 1.00 0.52 O ATOM 160 CB ASP A 12 -2.284 12.220 -1.321 1.00 0.56 C ATOM 161 CG ASP A 12 -2.528 13.697 -1.078 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.593 14.040 -0.523 1.00 1.41 O ATOM 163 OD2 ASP A 12 -1.653 14.510 -1.443 1.00 1.28 O ATOM 0 H ASP A 12 -0.392 12.617 0.222 1.00 0.46 H new ATOM 0 HA ASP A 12 -3.004 11.566 0.585 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.395 12.098 -1.939 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -3.121 11.803 -1.881 1.00 0.56 H new ATOM 168 N ILE A 13 -0.730 9.628 -0.831 1.00 0.43 N ATOM 169 CA ILE A 13 -0.398 8.250 -1.148 1.00 0.44 C ATOM 170 C ILE A 13 -0.467 7.386 0.105 1.00 0.44 C ATOM 171 O ILE A 13 -1.059 6.314 0.095 1.00 0.47 O ATOM 172 CB ILE A 13 1.010 8.132 -1.766 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.161 9.109 -2.935 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.272 6.702 -2.224 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.501 9.016 -3.633 1.00 0.47 C ATOM 0 H ILE A 13 0.011 10.299 -1.034 1.00 0.43 H new ATOM 0 HA ILE A 13 -1.128 7.902 -1.879 1.00 0.44 H new ATOM 0 HB ILE A 13 1.747 8.388 -1.005 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.369 8.920 -3.660 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.022 10.126 -2.568 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.270 6.636 -2.658 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.202 6.028 -1.370 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.532 6.418 -2.972 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.536 9.737 -4.450 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.298 9.234 -2.922 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.635 8.010 -4.031 1.00 0.47 H new ATOM 187 N ASP A 14 0.135 7.871 1.190 1.00 0.43 N ATOM 188 CA ASP A 14 0.138 7.149 2.460 1.00 0.47 C ATOM 189 C ASP A 14 -1.263 6.667 2.819 1.00 0.51 C ATOM 190 O ASP A 14 -1.430 5.610 3.428 1.00 0.55 O ATOM 191 CB ASP A 14 0.681 8.044 3.577 1.00 0.49 C ATOM 192 CG ASP A 14 1.593 7.295 4.528 1.00 0.61 C ATOM 193 OD1 ASP A 14 1.620 6.047 4.469 1.00 1.26 O ATOM 194 OD2 ASP A 14 2.281 7.956 5.335 1.00 1.29 O ATOM 0 H ASP A 14 0.628 8.764 1.214 1.00 0.43 H new ATOM 0 HA ASP A 14 0.785 6.278 2.351 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.227 8.879 3.137 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.153 8.468 4.136 1.00 0.49 H new ATOM 199 N HIS A 15 -2.268 7.444 2.430 1.00 0.51 N ATOM 200 CA HIS A 15 -3.652 7.089 2.705 1.00 0.56 C ATOM 201 C HIS A 15 -4.108 5.978 1.768 1.00 0.57 C ATOM 202 O HIS A 15 -4.970 5.170 2.115 1.00 0.62 O ATOM 203 CB HIS A 15 -4.557 8.310 2.544 1.00 0.59 C ATOM 204 CG HIS A 15 -5.878 8.172 3.234 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.225 7.066 3.982 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.941 9.008 3.288 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.444 7.228 4.465 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.900 8.397 4.059 1.00 1.11 N ATOM 0 H HIS A 15 -2.149 8.322 1.924 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.719 6.734 3.734 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -4.042 9.188 2.935 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.728 8.488 1.482 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -7.021 9.975 2.814 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.976 6.523 5.086 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.817 8.785 4.282 1.00 1.11 H new ATOM 217 N GLU A 16 -3.518 5.943 0.578 1.00 0.54 N ATOM 218 CA GLU A 16 -3.861 4.933 -0.411 1.00 0.57 C ATOM 219 C GLU A 16 -3.074 3.650 -0.176 1.00 0.57 C ATOM 220 O GLU A 16 -3.572 2.552 -0.416 1.00 0.63 O ATOM 221 CB GLU A 16 -3.591 5.460 -1.821 1.00 0.56 C ATOM 222 CG GLU A 16 -4.036 6.899 -2.029 1.00 0.57 C ATOM 223 CD GLU A 16 -3.447 7.518 -3.281 1.00 1.30 C ATOM 224 OE1 GLU A 16 -2.419 7.002 -3.770 1.00 2.07 O ATOM 225 OE2 GLU A 16 -4.013 8.516 -3.773 1.00 1.99 O ATOM 0 H GLU A 16 -2.801 6.603 0.277 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.923 4.708 -0.311 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.524 5.385 -2.030 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -4.102 4.823 -2.542 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -5.124 6.934 -2.089 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.745 7.494 -1.163 1.00 0.57 H new ATOM 232 N ILE A 17 -1.843 3.799 0.300 1.00 0.54 N ATOM 233 CA ILE A 17 -0.979 2.658 0.572 1.00 0.57 C ATOM 234 C ILE A 17 -1.554 1.800 1.692 1.00 0.59 C ATOM 235 O ILE A 17 -1.392 0.580 1.705 1.00 0.62 O ATOM 236 CB ILE A 17 0.439 3.113 0.972 1.00 0.59 C ATOM 237 CG1 ILE A 17 0.977 4.131 -0.034 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.372 1.915 1.069 1.00 0.66 C ATOM 239 CD1 ILE A 17 1.982 5.094 0.558 1.00 0.94 C ATOM 0 H ILE A 17 -1.420 4.704 0.506 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.921 2.073 -0.346 1.00 0.57 H new ATOM 0 HB ILE A 17 0.387 3.591 1.950 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.442 3.599 -0.864 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.142 4.698 -0.446 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.369 2.252 1.352 1.00 0.66 H new ATOM 0 HG22 ILE A 17 0.996 1.221 1.821 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.420 1.412 0.103 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.320 5.786 -0.213 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.516 5.653 1.369 1.00 0.94 H new ATOM 0 HD13 ILE A 17 2.835 4.537 0.945 1.00 0.94 H new ATOM 251 N ALA A 18 -2.226 2.453 2.636 1.00 0.58 N ATOM 252 CA ALA A 18 -2.827 1.763 3.770 1.00 0.61 C ATOM 253 C ALA A 18 -4.151 1.113 3.386 1.00 0.62 C ATOM 254 O ALA A 18 -4.471 0.017 3.844 1.00 0.66 O ATOM 255 CB ALA A 18 -3.028 2.732 4.926 1.00 0.65 C ATOM 0 H ALA A 18 -2.368 3.463 2.636 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.146 0.972 4.083 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.478 2.206 5.768 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -2.065 3.143 5.228 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.686 3.542 4.611 1.00 0.65 H new ATOM 261 N ASP A 19 -4.921 1.796 2.541 1.00 0.61 N ATOM 262 CA ASP A 19 -6.213 1.279 2.098 1.00 0.64 C ATOM 263 C ASP A 19 -6.069 -0.127 1.525 1.00 0.61 C ATOM 264 O ASP A 19 -6.858 -1.022 1.835 1.00 0.66 O ATOM 265 CB ASP A 19 -6.824 2.209 1.049 1.00 0.66 C ATOM 266 CG ASP A 19 -8.338 2.258 1.131 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.861 2.723 2.166 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.999 1.833 0.161 1.00 1.64 O ATOM 0 H ASP A 19 -4.673 2.705 2.151 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.874 1.233 2.963 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.423 3.214 1.181 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.527 1.875 0.055 1.00 0.66 H new ATOM 273 N LEU A 20 -5.053 -0.317 0.691 1.00 0.56 N ATOM 274 CA LEU A 20 -4.803 -1.614 0.076 1.00 0.54 C ATOM 275 C LEU A 20 -4.352 -2.633 1.119 1.00 0.52 C ATOM 276 O LEU A 20 -4.886 -3.740 1.190 1.00 0.50 O ATOM 277 CB LEU A 20 -3.747 -1.489 -1.023 1.00 0.58 C ATOM 278 CG LEU A 20 -3.896 -0.267 -1.932 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.944 -0.367 -3.113 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.332 -0.124 -2.416 1.00 0.62 C ATOM 0 H LEU A 20 -4.390 0.411 0.426 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.736 -1.963 -0.367 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.762 -1.458 -0.557 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.779 -2.387 -1.640 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.642 0.622 -1.354 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -3.062 0.509 -3.750 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.917 -0.416 -2.750 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -3.169 -1.266 -3.687 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.413 0.751 -3.060 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.618 -1.015 -2.976 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.995 -0.006 -1.559 1.00 0.62 H new ATOM 292 N GLN A 21 -3.365 -2.251 1.923 1.00 0.54 N ATOM 293 CA GLN A 21 -2.837 -3.131 2.962 1.00 0.55 C ATOM 294 C GLN A 21 -3.961 -3.701 3.823 1.00 0.53 C ATOM 295 O GLN A 21 -3.913 -4.859 4.237 1.00 0.53 O ATOM 296 CB GLN A 21 -1.839 -2.375 3.842 1.00 0.60 C ATOM 297 CG GLN A 21 -0.676 -3.231 4.316 1.00 0.87 C ATOM 298 CD GLN A 21 0.098 -2.587 5.449 1.00 1.25 C ATOM 299 OE1 GLN A 21 -0.481 -1.942 6.323 1.00 1.99 O ATOM 300 NE2 GLN A 21 1.414 -2.761 5.440 1.00 1.74 N ATOM 0 H GLN A 21 -2.914 -1.337 1.876 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.326 -3.960 2.472 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.449 -1.523 3.285 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.363 -1.975 4.710 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.053 -4.200 4.643 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -0.002 -3.417 3.480 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.852 -3.303 4.695 1.00 1.74 H new ATOM 0 HE22 GLN A 21 1.988 -2.352 6.178 1.00 1.74 H new ATOM 309 N ALA A 22 -4.972 -2.880 4.085 1.00 0.55 N ATOM 310 CA ALA A 22 -6.108 -3.302 4.893 1.00 0.57 C ATOM 311 C ALA A 22 -6.935 -4.352 4.160 1.00 0.55 C ATOM 312 O ALA A 22 -7.483 -5.268 4.775 1.00 0.65 O ATOM 313 CB ALA A 22 -6.973 -2.105 5.256 1.00 0.65 C ATOM 0 H ALA A 22 -5.027 -1.918 3.749 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.726 -3.749 5.811 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.818 -2.436 5.860 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.381 -1.387 5.823 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.341 -1.633 4.345 1.00 0.65 H new ATOM 319 N LYS A 23 -7.020 -4.212 2.841 1.00 0.53 N ATOM 320 CA LYS A 23 -7.780 -5.147 2.020 1.00 0.55 C ATOM 321 C LYS A 23 -7.154 -6.539 2.051 1.00 0.50 C ATOM 322 O LYS A 23 -7.855 -7.547 1.977 1.00 0.57 O ATOM 323 CB LYS A 23 -7.855 -4.644 0.578 1.00 0.61 C ATOM 324 CG LYS A 23 -9.027 -3.709 0.321 1.00 0.70 C ATOM 325 CD LYS A 23 -8.651 -2.592 -0.639 1.00 0.79 C ATOM 326 CE LYS A 23 -8.525 -3.103 -2.066 1.00 0.96 C ATOM 327 NZ LYS A 23 -7.608 -2.259 -2.879 1.00 1.53 N ATOM 0 H LYS A 23 -6.572 -3.460 2.318 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.787 -5.214 2.431 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.927 -4.126 0.334 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.929 -5.500 -0.093 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.863 -4.276 -0.089 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.365 -3.280 1.264 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -9.405 -1.806 -0.598 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.707 -2.145 -0.327 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.158 -4.129 -2.053 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.510 -3.123 -2.533 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -7.886 -2.309 -3.880 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -7.663 -1.273 -2.553 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -6.633 -2.605 -2.773 1.00 1.53 H new ATOM 341 N ARG A 24 -5.830 -6.587 2.158 1.00 0.46 N ATOM 342 CA ARG A 24 -5.111 -7.856 2.194 1.00 0.50 C ATOM 343 C ARG A 24 -5.303 -8.561 3.535 1.00 0.52 C ATOM 344 O ARG A 24 -5.581 -9.759 3.582 1.00 0.60 O ATOM 345 CB ARG A 24 -3.620 -7.628 1.937 1.00 0.61 C ATOM 346 CG ARG A 24 -3.165 -8.073 0.559 1.00 1.15 C ATOM 347 CD ARG A 24 -1.684 -8.423 0.543 1.00 1.41 C ATOM 348 NE ARG A 24 -1.450 -9.804 0.127 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.424 -10.545 0.545 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.476 -10.041 1.381 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.295 -11.794 0.119 1.00 2.74 N ATOM 0 H ARG A 24 -5.233 -5.762 2.221 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.518 -8.494 1.409 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.397 -6.568 2.059 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.044 -8.164 2.691 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.747 -8.939 0.245 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.360 -7.280 -0.163 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.160 -7.747 -0.133 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.265 -8.268 1.537 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.112 -10.227 -0.523 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.385 -9.079 1.709 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.258 -10.616 1.696 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.980 -12.186 -0.527 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.489 -12.363 0.437 1.00 2.74 H new ATOM 365 N THR A 25 -5.144 -7.811 4.620 1.00 0.53 N ATOM 366 CA THR A 25 -5.288 -8.364 5.963 1.00 0.60 C ATOM 367 C THR A 25 -6.672 -8.962 6.170 1.00 0.59 C ATOM 368 O THR A 25 -6.805 -10.111 6.594 1.00 0.67 O ATOM 369 CB THR A 25 -5.040 -7.281 7.009 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.246 -6.236 6.475 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.347 -7.796 8.252 1.00 0.81 C ATOM 0 H THR A 25 -4.915 -6.817 4.596 1.00 0.53 H new ATOM 0 HA THR A 25 -4.549 -9.157 6.075 1.00 0.60 H new ATOM 0 HB THR A 25 -6.030 -6.920 7.288 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.101 -5.552 7.162 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.201 -6.975 8.954 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.961 -8.567 8.718 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.379 -8.217 7.981 1.00 0.81 H new ATOM 379 N ARG A 26 -7.703 -8.177 5.875 1.00 0.56 N ATOM 380 CA ARG A 26 -9.080 -8.635 6.035 1.00 0.61 C ATOM 381 C ARG A 26 -9.281 -9.969 5.332 1.00 0.58 C ATOM 382 O ARG A 26 -9.833 -10.914 5.902 1.00 0.65 O ATOM 383 CB ARG A 26 -10.056 -7.592 5.486 1.00 0.64 C ATOM 384 CG ARG A 26 -9.834 -7.260 4.019 1.00 0.59 C ATOM 385 CD ARG A 26 -10.784 -6.171 3.546 1.00 1.02 C ATOM 386 NE ARG A 26 -10.585 -4.919 4.271 1.00 1.36 N ATOM 387 CZ ARG A 26 -11.396 -3.868 4.171 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.462 -3.915 3.382 1.00 2.38 N ATOM 389 NH2 ARG A 26 -11.142 -2.767 4.865 1.00 2.54 N ATOM 0 H ARG A 26 -7.613 -7.223 5.525 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.278 -8.770 7.098 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.075 -7.956 5.617 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.966 -6.678 6.074 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.804 -6.936 3.870 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.977 -8.157 3.416 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.637 -6.000 2.480 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.813 -6.506 3.676 1.00 1.02 H new ATOM 0 HE ARG A 26 -9.778 -4.846 4.890 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.664 -4.760 2.848 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.079 -3.106 3.310 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -10.326 -2.726 5.475 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -11.763 -1.961 4.789 1.00 2.54 H new ATOM 403 N LEU A 27 -8.814 -10.048 4.093 1.00 0.51 N ATOM 404 CA LEU A 27 -8.928 -11.273 3.319 1.00 0.51 C ATOM 405 C LEU A 27 -8.185 -12.404 4.019 1.00 0.53 C ATOM 406 O LEU A 27 -8.619 -13.554 3.990 1.00 0.59 O ATOM 407 CB LEU A 27 -8.377 -11.074 1.906 1.00 0.47 C ATOM 408 CG LEU A 27 -9.430 -10.784 0.836 1.00 0.66 C ATOM 409 CD1 LEU A 27 -10.216 -9.530 1.184 1.00 1.31 C ATOM 410 CD2 LEU A 27 -8.777 -10.644 -0.531 1.00 1.35 C ATOM 0 H LEU A 27 -8.354 -9.279 3.605 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.983 -11.536 3.241 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.663 -10.251 1.924 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.825 -11.969 1.618 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.124 -11.624 0.801 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.960 -9.341 0.410 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -10.716 -9.668 2.143 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -9.536 -8.681 1.249 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -9.542 -10.438 -1.280 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -8.060 -9.824 -0.509 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -8.261 -11.570 -0.784 1.00 1.35 H new ATOM 599 N GLU B 7 -6.374 -16.475 -1.094 1.00 0.60 N ATOM 600 CA GLU B 7 -4.935 -16.241 -1.158 1.00 0.59 C ATOM 601 C GLU B 7 -4.542 -15.652 -2.508 1.00 0.57 C ATOM 602 O GLU B 7 -3.576 -14.897 -2.611 1.00 0.53 O ATOM 603 CB GLU B 7 -4.176 -17.547 -0.917 1.00 0.75 C ATOM 604 CG GLU B 7 -2.870 -17.363 -0.162 1.00 0.78 C ATOM 605 CD GLU B 7 -1.670 -17.274 -1.084 1.00 1.29 C ATOM 606 OE1 GLU B 7 -1.775 -16.605 -2.133 1.00 1.93 O ATOM 607 OE2 GLU B 7 -0.624 -17.874 -0.757 1.00 1.94 O ATOM 0 HA GLU B 7 -4.671 -15.526 -0.379 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -4.815 -18.231 -0.359 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -3.967 -18.018 -1.877 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.928 -16.457 0.441 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -2.733 -18.196 0.527 1.00 0.78 H new ATOM 614 N GLN B 8 -5.304 -15.997 -3.539 1.00 0.64 N ATOM 615 CA GLN B 8 -5.042 -15.495 -4.880 1.00 0.69 C ATOM 616 C GLN B 8 -5.518 -14.053 -5.006 1.00 0.63 C ATOM 617 O GLN B 8 -4.841 -13.209 -5.596 1.00 0.67 O ATOM 618 CB GLN B 8 -5.742 -16.371 -5.920 1.00 0.82 C ATOM 619 CG GLN B 8 -5.223 -16.169 -7.334 1.00 1.18 C ATOM 620 CD GLN B 8 -6.198 -15.406 -8.210 1.00 1.54 C ATOM 621 OE1 GLN B 8 -7.411 -15.473 -8.014 1.00 2.16 O ATOM 622 NE2 GLN B 8 -5.669 -14.674 -9.184 1.00 2.22 N ATOM 0 H GLN B 8 -6.107 -16.622 -3.471 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.967 -15.527 -5.059 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.619 -17.418 -5.643 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.811 -16.160 -5.901 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -4.276 -15.630 -7.296 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -5.019 -17.140 -7.784 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -4.657 -14.648 -9.310 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -6.275 -14.138 -9.806 1.00 2.22 H new ATOM 631 N LYS B 9 -6.687 -13.780 -4.440 1.00 0.57 N ATOM 632 CA LYS B 9 -7.261 -12.442 -4.477 1.00 0.58 C ATOM 633 C LYS B 9 -6.353 -11.447 -3.765 1.00 0.50 C ATOM 634 O LYS B 9 -6.166 -10.321 -4.228 1.00 0.59 O ATOM 635 CB LYS B 9 -8.650 -12.442 -3.834 1.00 0.64 C ATOM 636 CG LYS B 9 -9.783 -12.297 -4.837 1.00 1.01 C ATOM 637 CD LYS B 9 -11.140 -12.306 -4.151 1.00 1.26 C ATOM 638 CE LYS B 9 -11.391 -11.010 -3.397 1.00 1.86 C ATOM 639 NZ LYS B 9 -12.428 -11.173 -2.341 1.00 2.37 N ATOM 0 H LYS B 9 -7.257 -14.469 -3.949 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.355 -12.139 -5.520 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.784 -13.370 -3.278 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.708 -11.627 -3.113 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.661 -11.367 -5.393 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.735 -13.110 -5.561 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.924 -12.454 -4.894 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -11.194 -13.147 -3.460 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -10.461 -10.669 -2.943 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -11.706 -10.237 -4.098 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -12.569 -10.267 -1.851 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -13.323 -11.474 -2.777 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -12.117 -11.892 -1.657 1.00 2.37 H new ATOM 653 N ILE B 10 -5.789 -11.866 -2.638 1.00 0.41 N ATOM 654 CA ILE B 10 -4.901 -11.003 -1.873 1.00 0.38 C ATOM 655 C ILE B 10 -3.590 -10.774 -2.609 1.00 0.36 C ATOM 656 O ILE B 10 -3.091 -9.653 -2.660 1.00 0.37 O ATOM 657 CB ILE B 10 -4.590 -11.563 -0.476 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.167 -13.031 -0.547 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.789 -11.395 0.442 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.604 -13.554 0.756 1.00 1.11 C ATOM 0 H ILE B 10 -5.931 -12.793 -2.237 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.433 -10.059 -1.755 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.754 -10.996 -0.065 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.027 -13.637 -0.832 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.420 -13.149 -1.331 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.552 -11.797 1.427 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.034 -10.337 0.531 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.643 -11.931 0.027 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.324 -14.601 0.637 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.725 -12.972 1.032 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.357 -13.467 1.539 1.00 1.11 H new ATOM 672 N ASP B 11 -3.035 -11.838 -3.186 1.00 0.39 N ATOM 673 CA ASP B 11 -1.782 -11.732 -3.926 1.00 0.47 C ATOM 674 C ASP B 11 -1.853 -10.568 -4.906 1.00 0.48 C ATOM 675 O ASP B 11 -0.867 -9.865 -5.141 1.00 0.52 O ATOM 676 CB ASP B 11 -1.490 -13.034 -4.675 1.00 0.58 C ATOM 677 CG ASP B 11 -0.690 -14.014 -3.841 1.00 0.84 C ATOM 678 OD1 ASP B 11 -1.088 -14.274 -2.686 1.00 1.45 O ATOM 679 OD2 ASP B 11 0.334 -14.524 -4.342 1.00 1.51 O ATOM 0 H ASP B 11 -3.431 -12.777 -3.155 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.973 -11.552 -3.218 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.431 -13.498 -4.972 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -0.942 -12.808 -5.590 1.00 0.58 H new ATOM 684 N ASP B 12 -3.044 -10.358 -5.452 1.00 0.48 N ATOM 685 CA ASP B 12 -3.267 -9.266 -6.387 1.00 0.53 C ATOM 686 C ASP B 12 -3.128 -7.940 -5.657 1.00 0.49 C ATOM 687 O ASP B 12 -2.430 -7.030 -6.109 1.00 0.54 O ATOM 688 CB ASP B 12 -4.654 -9.376 -7.023 1.00 0.60 C ATOM 689 CG ASP B 12 -4.897 -8.307 -8.070 1.00 0.75 C ATOM 690 OD1 ASP B 12 -4.564 -8.546 -9.250 1.00 1.44 O ATOM 691 OD2 ASP B 12 -5.419 -7.232 -7.710 1.00 1.32 O ATOM 0 H ASP B 12 -3.868 -10.929 -5.263 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.523 -9.322 -7.182 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.764 -10.360 -7.480 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.414 -9.299 -6.246 1.00 0.60 H new ATOM 696 N ILE B 13 -3.785 -7.850 -4.507 1.00 0.43 N ATOM 697 CA ILE B 13 -3.726 -6.650 -3.690 1.00 0.44 C ATOM 698 C ILE B 13 -2.288 -6.367 -3.276 1.00 0.42 C ATOM 699 O ILE B 13 -1.816 -5.241 -3.388 1.00 0.45 O ATOM 700 CB ILE B 13 -4.600 -6.784 -2.428 1.00 0.43 C ATOM 701 CG1 ILE B 13 -6.015 -7.224 -2.805 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.630 -5.468 -1.660 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.967 -7.284 -1.629 1.00 0.50 C ATOM 0 H ILE B 13 -4.364 -8.596 -4.121 1.00 0.43 H new ATOM 0 HA ILE B 13 -4.108 -5.824 -4.290 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.165 -7.547 -1.782 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.414 -6.535 -3.549 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.968 -8.207 -3.273 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.251 -5.579 -0.771 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.617 -5.197 -1.363 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -5.043 -4.685 -2.296 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.951 -7.603 -1.973 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.592 -7.995 -0.893 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -7.045 -6.297 -1.173 1.00 0.50 H new ATOM 715 N ASP B 14 -1.594 -7.402 -2.808 1.00 0.40 N ATOM 716 CA ASP B 14 -0.204 -7.269 -2.382 1.00 0.43 C ATOM 717 C ASP B 14 0.622 -6.536 -3.433 1.00 0.46 C ATOM 718 O ASP B 14 1.556 -5.805 -3.105 1.00 0.48 O ATOM 719 CB ASP B 14 0.404 -8.647 -2.114 1.00 0.44 C ATOM 720 CG ASP B 14 1.357 -8.641 -0.936 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.097 -7.899 0.034 1.00 1.32 O ATOM 722 OD2 ASP B 14 2.364 -9.378 -0.983 1.00 1.13 O ATOM 0 H ASP B 14 -1.973 -8.344 -2.714 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.189 -6.685 -1.462 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.396 -9.363 -1.927 1.00 0.44 H new ATOM 0 HB3 ASP B 14 0.934 -8.986 -3.004 1.00 0.44 H new ATOM 727 N HIS B 15 0.263 -6.726 -4.698 1.00 0.47 N ATOM 728 CA HIS B 15 0.966 -6.073 -5.792 1.00 0.52 C ATOM 729 C HIS B 15 0.576 -4.603 -5.868 1.00 0.53 C ATOM 730 O HIS B 15 1.358 -3.760 -6.309 1.00 0.56 O ATOM 731 CB HIS B 15 0.648 -6.766 -7.117 1.00 0.56 C ATOM 732 CG HIS B 15 1.604 -6.425 -8.216 1.00 0.76 C ATOM 733 ND1 HIS B 15 2.730 -5.651 -8.022 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.601 -6.757 -9.529 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.376 -5.522 -9.168 1.00 1.12 C ATOM 736 NE2 HIS B 15 2.712 -6.184 -10.097 1.00 1.19 N ATOM 0 H HIS B 15 -0.509 -7.326 -4.989 1.00 0.47 H new ATOM 0 HA HIS B 15 2.038 -6.145 -5.606 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.654 -7.845 -6.964 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.361 -6.494 -7.427 1.00 0.56 H new ATOM 0 HD2 HIS B 15 0.862 -7.360 -10.035 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.291 -4.969 -9.319 1.00 1.12 H new ATOM 0 HE2 HIS B 15 2.981 -6.258 -11.078 1.00 1.19 H new ATOM 745 N GLU B 16 -0.643 -4.304 -5.433 1.00 0.52 N ATOM 746 CA GLU B 16 -1.146 -2.938 -5.450 1.00 0.56 C ATOM 747 C GLU B 16 -0.712 -2.180 -4.200 1.00 0.57 C ATOM 748 O GLU B 16 -0.464 -0.978 -4.247 1.00 0.64 O ATOM 749 CB GLU B 16 -2.671 -2.936 -5.559 1.00 0.58 C ATOM 750 CG GLU B 16 -3.209 -3.945 -6.561 1.00 0.59 C ATOM 751 CD GLU B 16 -3.097 -3.461 -7.993 1.00 1.29 C ATOM 752 OE1 GLU B 16 -3.915 -2.607 -8.398 1.00 2.03 O ATOM 753 OE2 GLU B 16 -2.193 -3.936 -8.712 1.00 1.99 O ATOM 0 H GLU B 16 -1.301 -4.991 -5.064 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.725 -2.434 -6.320 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -3.098 -3.147 -4.578 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -3.006 -1.939 -5.844 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.664 -4.883 -6.455 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -4.254 -4.156 -6.333 1.00 0.59 H new ATOM 760 N ILE B 17 -0.623 -2.895 -3.083 1.00 0.53 N ATOM 761 CA ILE B 17 -0.220 -2.298 -1.817 1.00 0.57 C ATOM 762 C ILE B 17 1.222 -1.811 -1.884 1.00 0.57 C ATOM 763 O ILE B 17 1.587 -0.821 -1.251 1.00 0.61 O ATOM 764 CB ILE B 17 -0.355 -3.303 -0.655 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.733 -3.963 -0.676 1.00 0.58 C ATOM 766 CG2 ILE B 17 -0.119 -2.608 0.678 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.747 -5.349 -0.072 1.00 1.06 C ATOM 0 H ILE B 17 -0.826 -3.893 -3.030 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.884 -1.453 -1.635 1.00 0.57 H new ATOM 0 HB ILE B 17 0.401 -4.079 -0.780 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.438 -3.332 -0.134 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -2.084 -4.021 -1.706 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.218 -3.331 1.488 1.00 0.66 H new ATOM 0 HG22 ILE B 17 0.884 -2.181 0.693 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.854 -1.814 0.809 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.757 -5.757 -0.121 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -1.068 -5.995 -0.628 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.427 -5.296 0.969 1.00 1.06 H new ATOM 779 N ALA B 18 2.038 -2.522 -2.657 1.00 0.53 N ATOM 780 CA ALA B 18 3.444 -2.174 -2.814 1.00 0.55 C ATOM 781 C ALA B 18 3.624 -1.041 -3.818 1.00 0.55 C ATOM 782 O ALA B 18 4.476 -0.171 -3.640 1.00 0.57 O ATOM 783 CB ALA B 18 4.241 -3.396 -3.246 1.00 0.58 C ATOM 0 H ALA B 18 1.747 -3.345 -3.185 1.00 0.53 H new ATOM 0 HA ALA B 18 3.817 -1.829 -1.850 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.290 -3.124 -3.360 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.148 -4.176 -2.491 1.00 0.58 H new ATOM 0 HB3 ALA B 18 3.856 -3.764 -4.197 1.00 0.58 H new ATOM 789 N ASP B 19 2.814 -1.056 -4.874 1.00 0.55 N ATOM 790 CA ASP B 19 2.885 -0.026 -5.906 1.00 0.57 C ATOM 791 C ASP B 19 2.779 1.368 -5.293 1.00 0.55 C ATOM 792 O ASP B 19 3.523 2.279 -5.660 1.00 0.57 O ATOM 793 CB ASP B 19 1.774 -0.228 -6.937 1.00 0.61 C ATOM 794 CG ASP B 19 2.214 -1.099 -8.097 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.384 -0.981 -8.518 1.00 1.57 O ATOM 796 OD2 ASP B 19 1.388 -1.898 -8.587 1.00 1.58 O ATOM 0 H ASP B 19 2.103 -1.769 -5.037 1.00 0.55 H new ATOM 0 HA ASP B 19 3.851 -0.112 -6.403 1.00 0.57 H new ATOM 0 HB2 ASP B 19 0.910 -0.683 -6.452 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.453 0.742 -7.316 1.00 0.61 H new ATOM 801 N LEU B 20 1.850 1.525 -4.356 1.00 0.52 N ATOM 802 CA LEU B 20 1.648 2.807 -3.690 1.00 0.52 C ATOM 803 C LEU B 20 2.816 3.132 -2.767 1.00 0.50 C ATOM 804 O LEU B 20 3.374 4.228 -2.817 1.00 0.50 O ATOM 805 CB LEU B 20 0.341 2.794 -2.895 1.00 0.57 C ATOM 806 CG LEU B 20 -0.850 2.144 -3.602 1.00 0.58 C ATOM 807 CD1 LEU B 20 -2.142 2.481 -2.877 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.927 2.583 -5.058 1.00 0.62 C ATOM 0 H LEU B 20 1.226 0.782 -4.041 1.00 0.52 H new ATOM 0 HA LEU B 20 1.590 3.580 -4.457 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.513 2.271 -1.954 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.077 3.822 -2.645 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.708 1.063 -3.582 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.981 2.012 -3.391 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -2.092 2.111 -1.853 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -2.282 3.562 -2.866 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.782 2.106 -5.537 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -1.041 3.666 -5.106 1.00 0.62 H new ATOM 0 HD23 LEU B 20 -0.013 2.291 -5.575 1.00 0.62 H new ATOM 820 N GLN B 21 3.180 2.173 -1.921 1.00 0.51 N ATOM 821 CA GLN B 21 4.279 2.356 -0.979 1.00 0.52 C ATOM 822 C GLN B 21 5.551 2.799 -1.696 1.00 0.51 C ATOM 823 O GLN B 21 6.311 3.618 -1.183 1.00 0.51 O ATOM 824 CB GLN B 21 4.539 1.059 -0.209 1.00 0.56 C ATOM 825 CG GLN B 21 4.909 1.281 1.247 1.00 0.88 C ATOM 826 CD GLN B 21 6.395 1.116 1.503 1.00 1.31 C ATOM 827 OE1 GLN B 21 7.224 1.722 0.822 1.00 1.98 O ATOM 828 NE2 GLN B 21 6.739 0.295 2.488 1.00 1.93 N ATOM 0 H GLN B 21 2.729 1.260 -1.869 1.00 0.51 H new ATOM 0 HA GLN B 21 3.992 3.139 -0.277 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.648 0.433 -0.258 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.342 0.510 -0.700 1.00 0.56 H new ATOM 0 HG2 GLN B 21 4.601 2.283 1.548 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.356 0.577 1.870 1.00 0.88 H new ATOM 0 HE21 GLN B 21 6.018 -0.186 3.026 1.00 1.93 H new ATOM 0 HE22 GLN B 21 7.724 0.145 2.707 1.00 1.93 H new ATOM 837 N ALA B 22 5.774 2.251 -2.885 1.00 0.52 N ATOM 838 CA ALA B 22 6.953 2.589 -3.674 1.00 0.55 C ATOM 839 C ALA B 22 6.915 4.044 -4.126 1.00 0.54 C ATOM 840 O ALA B 22 7.945 4.717 -4.171 1.00 0.62 O ATOM 841 CB ALA B 22 7.066 1.663 -4.876 1.00 0.60 C ATOM 0 H ALA B 22 5.154 1.571 -3.324 1.00 0.52 H new ATOM 0 HA ALA B 22 7.832 2.457 -3.043 1.00 0.55 H new ATOM 0 HB1 ALA B 22 7.950 1.926 -5.456 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.150 0.631 -4.534 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.178 1.767 -5.500 1.00 0.60 H new ATOM 847 N LYS B 23 5.723 4.522 -4.461 1.00 0.54 N ATOM 848 CA LYS B 23 5.550 5.899 -4.913 1.00 0.55 C ATOM 849 C LYS B 23 5.758 6.882 -3.765 1.00 0.49 C ATOM 850 O LYS B 23 6.234 8.000 -3.970 1.00 0.55 O ATOM 851 CB LYS B 23 4.158 6.088 -5.517 1.00 0.59 C ATOM 852 CG LYS B 23 4.049 5.606 -6.955 1.00 0.69 C ATOM 853 CD LYS B 23 2.885 4.645 -7.141 1.00 0.76 C ATOM 854 CE LYS B 23 1.689 5.334 -7.778 1.00 0.96 C ATOM 855 NZ LYS B 23 1.009 4.460 -8.773 1.00 1.43 N ATOM 0 H LYS B 23 4.861 3.977 -4.429 1.00 0.54 H new ATOM 0 HA LYS B 23 6.301 6.100 -5.677 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.430 5.553 -4.907 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.893 7.145 -5.475 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.923 6.463 -7.617 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.977 5.113 -7.245 1.00 0.69 H new ATOM 0 HD2 LYS B 23 3.199 3.808 -7.765 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.596 4.231 -6.175 1.00 0.76 H new ATOM 0 HE2 LYS B 23 0.979 5.621 -7.002 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.016 6.252 -8.265 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 0.199 4.967 -9.184 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 1.678 4.207 -9.528 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 0.674 3.595 -8.303 1.00 1.43 H new ATOM 869 N ARG B 24 5.396 6.463 -2.557 1.00 0.45 N ATOM 870 CA ARG B 24 5.541 7.310 -1.378 1.00 0.47 C ATOM 871 C ARG B 24 7.008 7.447 -0.977 1.00 0.52 C ATOM 872 O ARG B 24 7.473 8.541 -0.656 1.00 0.60 O ATOM 873 CB ARG B 24 4.733 6.735 -0.212 1.00 0.55 C ATOM 874 CG ARG B 24 4.872 7.531 1.077 1.00 1.05 C ATOM 875 CD ARG B 24 3.528 7.724 1.763 1.00 1.09 C ATOM 876 NE ARG B 24 3.500 8.938 2.576 1.00 1.29 N ATOM 877 CZ ARG B 24 4.181 9.086 3.709 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.944 8.102 4.167 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.098 10.223 4.388 1.00 2.12 N ATOM 0 H ARG B 24 5.000 5.542 -2.368 1.00 0.45 H new ATOM 0 HA ARG B 24 5.160 8.301 -1.625 1.00 0.47 H new ATOM 0 HB2 ARG B 24 3.681 6.697 -0.494 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.052 5.708 -0.031 1.00 0.55 H new ATOM 0 HG2 ARG B 24 5.555 7.015 1.752 1.00 1.05 H new ATOM 0 HG3 ARG B 24 5.313 8.504 0.859 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.740 7.773 1.011 1.00 1.09 H new ATOM 0 HD3 ARG B 24 3.315 6.860 2.393 1.00 1.09 H new ATOM 0 HE ARG B 24 2.925 9.717 2.256 1.00 1.29 H new ATOM 0 HH11 ARG B 24 5.011 7.226 3.650 1.00 2.28 H new ATOM 0 HH12 ARG B 24 5.464 8.222 5.036 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.512 10.983 4.041 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.620 10.337 5.257 1.00 2.12 H new ATOM 893 N THR B 25 7.729 6.332 -0.991 1.00 0.52 N ATOM 894 CA THR B 25 9.141 6.329 -0.623 1.00 0.60 C ATOM 895 C THR B 25 9.960 7.198 -1.571 1.00 0.61 C ATOM 896 O THR B 25 10.686 8.091 -1.137 1.00 0.67 O ATOM 897 CB THR B 25 9.691 4.904 -0.635 1.00 0.64 C ATOM 898 OG1 THR B 25 8.649 3.962 -0.457 1.00 0.70 O ATOM 899 CG2 THR B 25 10.729 4.654 0.437 1.00 0.75 C ATOM 0 H THR B 25 7.360 5.418 -1.253 1.00 0.52 H new ATOM 0 HA THR B 25 9.221 6.741 0.383 1.00 0.60 H new ATOM 0 HB THR B 25 10.165 4.786 -1.609 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.138 3.879 -1.289 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.078 3.623 0.372 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.571 5.332 0.294 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.287 4.827 1.418 1.00 0.75 H new ATOM 907 N ARG B 26 9.840 6.928 -2.869 1.00 0.61 N ATOM 908 CA ARG B 26 10.572 7.687 -3.878 1.00 0.68 C ATOM 909 C ARG B 26 10.409 9.182 -3.641 1.00 0.64 C ATOM 910 O ARG B 26 11.374 9.946 -3.708 1.00 0.71 O ATOM 911 CB ARG B 26 10.082 7.319 -5.279 1.00 0.72 C ATOM 912 CG ARG B 26 8.597 7.562 -5.489 1.00 0.67 C ATOM 913 CD ARG B 26 8.167 7.196 -6.900 1.00 1.10 C ATOM 914 NE ARG B 26 8.912 7.943 -7.911 1.00 1.56 N ATOM 915 CZ ARG B 26 8.652 9.206 -8.241 1.00 2.14 C ATOM 916 NH1 ARG B 26 7.666 9.866 -7.644 1.00 2.60 N ATOM 917 NH2 ARG B 26 9.377 9.811 -9.171 1.00 2.89 N ATOM 0 H ARG B 26 9.244 6.191 -3.245 1.00 0.61 H new ATOM 0 HA ARG B 26 11.630 7.435 -3.799 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.643 7.896 -6.014 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.299 6.267 -5.466 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.026 6.975 -4.770 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.368 8.610 -5.298 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.313 6.127 -7.058 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.101 7.392 -7.017 1.00 1.10 H new ATOM 0 HE ARG B 26 9.676 7.469 -8.392 1.00 1.56 H new ATOM 0 HH11 ARG B 26 7.104 9.405 -6.929 1.00 2.60 H new ATOM 0 HH12 ARG B 26 7.471 10.834 -7.901 1.00 2.60 H new ATOM 0 HH21 ARG B 26 10.134 9.309 -9.634 1.00 2.89 H new ATOM 0 HH22 ARG B 26 9.178 10.779 -9.424 1.00 2.89 H new ATOM 931 N LEU B 27 9.181 9.589 -3.346 1.00 0.57 N ATOM 932 CA LEU B 27 8.891 10.989 -3.080 1.00 0.55 C ATOM 933 C LEU B 27 9.636 11.451 -1.835 1.00 0.56 C ATOM 934 O LEU B 27 10.142 12.573 -1.780 1.00 0.61 O ATOM 935 CB LEU B 27 7.387 11.199 -2.904 1.00 0.51 C ATOM 936 CG LEU B 27 6.622 11.518 -4.189 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.244 10.874 -4.165 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.505 13.023 -4.380 1.00 1.34 C ATOM 0 H LEU B 27 8.373 8.970 -3.285 1.00 0.57 H new ATOM 0 HA LEU B 27 9.226 11.582 -3.931 1.00 0.55 H new ATOM 0 HB2 LEU B 27 6.960 10.300 -2.459 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.230 12.012 -2.195 1.00 0.51 H new ATOM 0 HG LEU B 27 7.178 11.106 -5.031 1.00 0.60 H new ATOM 0 HD11 LEU B 27 4.715 11.112 -5.088 1.00 1.38 H new ATOM 0 HD12 LEU B 27 5.349 9.793 -4.076 1.00 1.38 H new ATOM 0 HD13 LEU B 27 4.679 11.255 -3.314 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.958 13.232 -5.299 1.00 1.34 H new ATOM 0 HD22 LEU B 27 5.972 13.457 -3.534 1.00 1.34 H new ATOM 0 HD23 LEU B 27 7.501 13.460 -4.444 1.00 1.34 H new ATOM 950 N VAL B 28 9.717 10.571 -0.838 1.00 0.57 N ATOM 951 CA VAL B 28 10.416 10.893 0.396 1.00 0.63 C ATOM 952 C VAL B 28 11.894 11.119 0.120 1.00 0.73 C ATOM 953 O VAL B 28 12.492 12.073 0.615 1.00 0.79 O ATOM 954 CB VAL B 28 10.267 9.777 1.443 1.00 0.66 C ATOM 955 CG1 VAL B 28 10.853 10.214 2.777 1.00 0.77 C ATOM 956 CG2 VAL B 28 8.807 9.373 1.596 1.00 0.63 C ATOM 0 H VAL B 28 9.309 9.637 -0.864 1.00 0.57 H new ATOM 0 HA VAL B 28 9.966 11.803 0.794 1.00 0.63 H new ATOM 0 HB VAL B 28 10.823 8.905 1.097 1.00 0.66 H new ATOM 0 HG11 VAL B 28 10.738 9.411 3.505 1.00 0.77 H new ATOM 0 HG12 VAL B 28 11.912 10.442 2.652 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.330 11.102 3.131 1.00 0.77 H new ATOM 0 HG21 VAL B 28 8.725 8.582 2.342 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.222 10.236 1.916 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.427 9.012 0.640 1.00 0.63 H new ATOM 966 N GLN B 29 12.472 10.240 -0.693 1.00 0.80 N ATOM 967 CA GLN B 29 13.879 10.351 -1.056 1.00 0.92 C ATOM 968 C GLN B 29 14.166 11.749 -1.588 1.00 0.94 C ATOM 969 O GLN B 29 15.260 12.284 -1.410 1.00 1.02 O ATOM 970 CB GLN B 29 14.244 9.301 -2.108 1.00 1.05 C ATOM 971 CG GLN B 29 15.613 8.676 -1.893 1.00 1.34 C ATOM 972 CD GLN B 29 15.687 7.247 -2.393 1.00 1.63 C ATOM 973 OE1 GLN B 29 16.560 6.898 -3.187 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.765 6.410 -1.930 1.00 1.99 N ATOM 0 H GLN B 29 11.989 9.445 -1.111 1.00 0.80 H new ATOM 0 HA GLN B 29 14.486 10.175 -0.168 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.489 8.514 -2.101 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.215 9.762 -3.095 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.366 9.275 -2.404 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.856 8.698 -0.831 1.00 1.34 H new ATOM 0 HE21 GLN B 29 14.059 6.742 -1.273 1.00 1.99 H new ATOM 0 HE22 GLN B 29 14.763 5.436 -2.232 1.00 1.99 H new ATOM 983 N GLN B 30 13.160 12.339 -2.228 1.00 0.93 N ATOM 984 CA GLN B 30 13.285 13.682 -2.773 1.00 1.05 C ATOM 985 C GLN B 30 13.318 14.709 -1.646 1.00 1.03 C ATOM 986 O GLN B 30 13.972 15.745 -1.757 1.00 1.16 O ATOM 987 CB GLN B 30 12.125 13.984 -3.724 1.00 1.14 C ATOM 988 CG GLN B 30 12.253 15.320 -4.435 1.00 1.56 C ATOM 989 CD GLN B 30 12.855 15.189 -5.820 1.00 1.85 C ATOM 990 OE1 GLN B 30 13.254 14.102 -6.236 1.00 2.32 O ATOM 991 NE2 GLN B 30 12.922 16.301 -6.543 1.00 2.39 N ATOM 0 H GLN B 30 12.249 11.905 -2.381 1.00 0.93 H new ATOM 0 HA GLN B 30 14.219 13.742 -3.332 1.00 1.05 H new ATOM 0 HB2 GLN B 30 12.061 13.190 -4.469 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.192 13.969 -3.161 1.00 1.14 H new ATOM 0 HG2 GLN B 30 11.269 15.781 -4.513 1.00 1.56 H new ATOM 0 HG3 GLN B 30 12.872 15.988 -3.836 1.00 1.56 H new ATOM 0 HE21 GLN B 30 12.579 17.181 -6.158 1.00 2.39 H new ATOM 0 HE22 GLN B 30 13.316 16.275 -7.483 1.00 2.39 H new ATOM 1000 N HIS B 31 12.612 14.411 -0.555 1.00 0.92 N ATOM 1001 CA HIS B 31 12.575 15.312 0.593 1.00 1.01 C ATOM 1002 C HIS B 31 12.703 14.535 1.904 1.00 1.11 C ATOM 1003 O HIS B 31 11.741 14.412 2.663 1.00 1.33 O ATOM 1004 CB HIS B 31 11.288 16.144 0.591 1.00 1.26 C ATOM 1005 CG HIS B 31 10.046 15.344 0.827 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.629 14.342 -0.017 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.127 15.402 1.820 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.507 13.821 0.442 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.182 14.444 1.559 1.00 3.18 N ATOM 0 H HIS B 31 12.062 13.559 -0.444 1.00 0.92 H new ATOM 0 HA HIS B 31 13.425 15.989 0.512 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.364 16.913 1.359 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.201 16.657 -0.367 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.112 14.047 -0.866 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.137 16.078 2.662 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.949 13.020 -0.019 1.00 2.71 H new