USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 385 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0811 X(o=-0.081,f=-0.47) USER MOD Single : A 21 GLN : amide:sc= -0.175 X(o=-0.18,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 70:sc= -0.509 USER MOD Single : B 8 GLN : amide:sc= -0.316 K(o=-0.32,f=-2!) USER MOD Single : B 9 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0212) USER MOD Single : B 15 HIS : no HD1:sc= -0.0535 X(o=-0.054,f=-0.43) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.287 USER MOD Single : B 29 GLN : amide:sc= -0.731 K(o=-0.73,f=-0.063) USER MOD Single : B 30 GLN : amide:sc= -0.115 X(o=-0.11,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -4.12! C(o=-4.1!,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.363 16.705 0.183 1.00 0.66 N ATOM 72 CA GLU A 7 5.975 16.025 1.414 1.00 0.63 C ATOM 73 C GLU A 7 4.459 15.877 1.502 1.00 0.59 C ATOM 74 O GLU A 7 3.951 14.921 2.090 1.00 0.56 O ATOM 75 CB GLU A 7 6.501 16.791 2.630 1.00 0.76 C ATOM 76 CG GLU A 7 6.059 16.205 3.962 1.00 0.78 C ATOM 77 CD GLU A 7 5.318 17.208 4.826 1.00 1.41 C ATOM 78 OE1 GLU A 7 4.112 17.425 4.583 1.00 1.96 O ATOM 79 OE2 GLU A 7 5.944 17.775 5.746 1.00 2.15 O ATOM 0 HA GLU A 7 6.415 15.028 1.404 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.590 16.807 2.594 1.00 0.76 H new ATOM 0 HB3 GLU A 7 6.165 17.826 2.569 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.416 15.344 3.780 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.933 15.842 4.502 1.00 0.78 H new ATOM 86 N GLN A 8 3.739 16.824 0.913 1.00 0.64 N ATOM 87 CA GLN A 8 2.281 16.791 0.925 1.00 0.64 C ATOM 88 C GLN A 8 1.760 15.794 -0.103 1.00 0.58 C ATOM 89 O GLN A 8 0.772 15.097 0.133 1.00 0.60 O ATOM 90 CB GLN A 8 1.714 18.183 0.638 1.00 0.74 C ATOM 91 CG GLN A 8 0.305 18.387 1.173 1.00 1.08 C ATOM 92 CD GLN A 8 0.174 19.642 2.013 1.00 1.55 C ATOM 93 OE1 GLN A 8 0.790 19.761 3.072 1.00 2.21 O ATOM 94 NE2 GLN A 8 -0.634 20.586 1.545 1.00 2.21 N ATOM 0 H GLN A 8 4.140 17.623 0.422 1.00 0.64 H new ATOM 0 HA GLN A 8 1.954 16.475 1.915 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.373 18.932 1.077 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.713 18.351 -0.439 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.392 18.440 0.337 1.00 1.08 H new ATOM 0 HG3 GLN A 8 0.020 17.522 1.772 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -1.125 20.445 0.662 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -0.763 21.452 2.068 1.00 2.21 H new ATOM 103 N LYS A 9 2.437 15.730 -1.244 1.00 0.56 N ATOM 104 CA LYS A 9 2.050 14.818 -2.314 1.00 0.54 C ATOM 105 C LYS A 9 2.065 13.374 -1.829 1.00 0.47 C ATOM 106 O LYS A 9 1.175 12.588 -2.158 1.00 0.52 O ATOM 107 CB LYS A 9 2.988 14.977 -3.512 1.00 0.59 C ATOM 108 CG LYS A 9 2.317 14.712 -4.849 1.00 0.86 C ATOM 109 CD LYS A 9 3.201 15.136 -6.010 1.00 1.16 C ATOM 110 CE LYS A 9 3.029 14.217 -7.208 1.00 1.65 C ATOM 111 NZ LYS A 9 1.667 14.327 -7.800 1.00 2.42 N ATOM 0 H LYS A 9 3.257 16.299 -1.452 1.00 0.56 H new ATOM 0 HA LYS A 9 1.035 15.068 -2.622 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.394 15.988 -3.513 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.830 14.295 -3.396 1.00 0.59 H new ATOM 0 HG2 LYS A 9 2.084 13.651 -4.936 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.371 15.251 -4.895 1.00 0.86 H new ATOM 0 HD2 LYS A 9 2.959 16.159 -6.298 1.00 1.16 H new ATOM 0 HD3 LYS A 9 4.244 15.132 -5.694 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.775 14.463 -7.964 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.211 13.186 -6.904 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 1.590 13.685 -8.614 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 0.956 14.068 -7.086 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 1.503 15.305 -8.113 1.00 2.42 H new ATOM 125 N ILE A 10 3.078 13.028 -1.042 1.00 0.42 N ATOM 126 CA ILE A 10 3.198 11.676 -0.516 1.00 0.38 C ATOM 127 C ILE A 10 2.096 11.378 0.490 1.00 0.38 C ATOM 128 O ILE A 10 1.506 10.301 0.467 1.00 0.38 O ATOM 129 CB ILE A 10 4.560 11.427 0.154 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.906 12.549 1.134 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.648 11.275 -0.896 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.092 12.231 2.016 1.00 0.95 C ATOM 0 H ILE A 10 3.824 13.663 -0.756 1.00 0.42 H new ATOM 0 HA ILE A 10 3.106 11.010 -1.374 1.00 0.38 H new ATOM 0 HB ILE A 10 4.494 10.498 0.721 1.00 0.40 H new ATOM 0 HG12 ILE A 10 5.114 13.460 0.573 1.00 0.44 H new ATOM 0 HG13 ILE A 10 4.039 12.752 1.763 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.605 11.099 -0.405 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.412 10.431 -1.544 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.708 12.185 -1.493 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.282 13.069 2.686 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.880 11.338 2.603 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.971 12.056 1.395 1.00 0.95 H new ATOM 144 N ASP A 11 1.814 12.336 1.371 1.00 0.41 N ATOM 145 CA ASP A 11 0.771 12.160 2.376 1.00 0.46 C ATOM 146 C ASP A 11 -0.505 11.649 1.720 1.00 0.46 C ATOM 147 O ASP A 11 -1.246 10.846 2.293 1.00 0.50 O ATOM 148 CB ASP A 11 0.497 13.478 3.103 1.00 0.54 C ATOM 149 CG ASP A 11 -0.193 13.271 4.436 1.00 0.75 C ATOM 150 OD1 ASP A 11 -1.223 12.566 4.468 1.00 1.32 O ATOM 151 OD2 ASP A 11 0.296 13.814 5.448 1.00 1.48 O ATOM 0 H ASP A 11 2.291 13.237 1.408 1.00 0.41 H new ATOM 0 HA ASP A 11 1.113 11.427 3.106 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.438 14.004 3.262 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.122 14.116 2.472 1.00 0.54 H new ATOM 156 N ASP A 12 -0.737 12.105 0.494 1.00 0.46 N ATOM 157 CA ASP A 12 -1.906 11.684 -0.263 1.00 0.51 C ATOM 158 C ASP A 12 -1.784 10.207 -0.601 1.00 0.48 C ATOM 159 O ASP A 12 -2.708 9.422 -0.380 1.00 0.52 O ATOM 160 CB ASP A 12 -2.043 12.509 -1.543 1.00 0.56 C ATOM 161 CG ASP A 12 -3.325 12.203 -2.294 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.357 11.190 -3.024 1.00 1.28 O ATOM 163 OD2 ASP A 12 -4.295 12.977 -2.152 1.00 1.41 O ATOM 0 H ASP A 12 -0.131 12.765 0.006 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.798 11.844 0.343 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -2.016 13.570 -1.293 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -1.189 12.313 -2.192 1.00 0.56 H new ATOM 168 N ILE A 13 -0.620 9.833 -1.119 1.00 0.43 N ATOM 169 CA ILE A 13 -0.354 8.449 -1.469 1.00 0.44 C ATOM 170 C ILE A 13 -0.470 7.564 -0.235 1.00 0.44 C ATOM 171 O ILE A 13 -1.110 6.520 -0.271 1.00 0.47 O ATOM 172 CB ILE A 13 1.050 8.284 -2.083 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.246 9.272 -3.233 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.257 6.850 -2.560 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.559 9.099 -3.969 1.00 0.47 C ATOM 0 H ILE A 13 0.153 10.472 -1.305 1.00 0.43 H new ATOM 0 HA ILE A 13 -1.094 8.148 -2.211 1.00 0.44 H new ATOM 0 HB ILE A 13 1.794 8.499 -1.316 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.425 9.159 -3.941 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.191 10.288 -2.841 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.253 6.750 -2.991 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.157 6.168 -1.716 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.509 6.606 -3.315 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.626 9.835 -4.771 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.387 9.242 -3.275 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.610 8.096 -4.392 1.00 0.47 H new ATOM 187 N ASP A 14 0.147 7.998 0.862 1.00 0.43 N ATOM 188 CA ASP A 14 0.110 7.251 2.116 1.00 0.47 C ATOM 189 C ASP A 14 -1.316 6.835 2.461 1.00 0.51 C ATOM 190 O ASP A 14 -1.540 5.782 3.059 1.00 0.55 O ATOM 191 CB ASP A 14 0.694 8.092 3.252 1.00 0.49 C ATOM 192 CG ASP A 14 1.485 7.258 4.240 1.00 0.61 C ATOM 193 OD1 ASP A 14 1.967 6.173 3.850 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.624 7.690 5.405 1.00 1.26 O ATOM 0 H ASP A 14 0.680 8.866 0.907 1.00 0.43 H new ATOM 0 HA ASP A 14 0.712 6.351 1.990 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.339 8.864 2.834 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.115 8.602 3.776 1.00 0.49 H new ATOM 199 N HIS A 15 -2.278 7.665 2.073 1.00 0.51 N ATOM 200 CA HIS A 15 -3.680 7.377 2.333 1.00 0.56 C ATOM 201 C HIS A 15 -4.186 6.304 1.379 1.00 0.57 C ATOM 202 O HIS A 15 -5.091 5.537 1.707 1.00 0.62 O ATOM 203 CB HIS A 15 -4.519 8.646 2.181 1.00 0.59 C ATOM 204 CG HIS A 15 -5.754 8.653 3.029 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.227 7.534 3.680 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.615 9.655 3.331 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.326 7.846 4.345 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.582 9.126 4.150 1.00 1.11 N ATOM 0 H HIS A 15 -2.111 8.541 1.578 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.773 7.012 3.356 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.906 9.510 2.439 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.806 8.759 1.135 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.552 10.678 2.991 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.915 7.169 4.946 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.371 9.639 4.544 1.00 1.11 H new ATOM 217 N GLU A 16 -3.590 6.258 0.191 1.00 0.54 N ATOM 218 CA GLU A 16 -3.977 5.283 -0.817 1.00 0.57 C ATOM 219 C GLU A 16 -3.252 3.958 -0.604 1.00 0.57 C ATOM 220 O GLU A 16 -3.798 2.890 -0.877 1.00 0.63 O ATOM 221 CB GLU A 16 -3.680 5.823 -2.217 1.00 0.56 C ATOM 222 CG GLU A 16 -4.065 7.282 -2.396 1.00 0.57 C ATOM 223 CD GLU A 16 -3.465 7.893 -3.647 1.00 1.30 C ATOM 224 OE1 GLU A 16 -2.341 7.498 -4.021 1.00 2.07 O ATOM 225 OE2 GLU A 16 -4.119 8.768 -4.252 1.00 1.99 O ATOM 0 H GLU A 16 -2.838 6.885 -0.095 1.00 0.54 H new ATOM 0 HA GLU A 16 -5.048 5.106 -0.722 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.616 5.708 -2.425 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -4.215 5.221 -2.951 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -5.151 7.365 -2.440 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.737 7.850 -1.525 1.00 0.57 H new ATOM 232 N ILE A 17 -2.021 4.036 -0.113 1.00 0.54 N ATOM 233 CA ILE A 17 -1.217 2.848 0.139 1.00 0.57 C ATOM 234 C ILE A 17 -1.837 2.002 1.245 1.00 0.59 C ATOM 235 O ILE A 17 -1.744 0.776 1.234 1.00 0.62 O ATOM 236 CB ILE A 17 0.224 3.218 0.544 1.00 0.59 C ATOM 237 CG1 ILE A 17 0.813 4.230 -0.440 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.093 1.972 0.611 1.00 0.66 C ATOM 239 CD1 ILE A 17 1.867 5.125 0.173 1.00 0.94 C ATOM 0 H ILE A 17 -1.557 4.914 0.119 1.00 0.54 H new ATOM 0 HA ILE A 17 -1.189 2.278 -0.790 1.00 0.57 H new ATOM 0 HB ILE A 17 0.199 3.675 1.533 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.249 3.694 -1.283 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.009 4.849 -0.837 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.107 2.251 0.898 1.00 0.66 H new ATOM 0 HG22 ILE A 17 0.683 1.282 1.349 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.112 1.489 -0.366 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.240 5.817 -0.582 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.431 5.688 0.998 1.00 0.94 H new ATOM 0 HD13 ILE A 17 2.690 4.515 0.545 1.00 0.94 H new ATOM 251 N ALA A 18 -2.468 2.675 2.203 1.00 0.58 N ATOM 252 CA ALA A 18 -3.105 2.000 3.325 1.00 0.61 C ATOM 253 C ALA A 18 -4.467 1.440 2.931 1.00 0.62 C ATOM 254 O ALA A 18 -4.857 0.361 3.379 1.00 0.66 O ATOM 255 CB ALA A 18 -3.245 2.955 4.501 1.00 0.65 C ATOM 0 H ALA A 18 -2.551 3.691 2.223 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.472 1.164 3.621 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.723 2.439 5.334 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -2.258 3.302 4.807 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.855 3.809 4.206 1.00 0.65 H new ATOM 261 N ASP A 19 -5.189 2.176 2.090 1.00 0.61 N ATOM 262 CA ASP A 19 -6.508 1.746 1.638 1.00 0.64 C ATOM 263 C ASP A 19 -6.449 0.337 1.059 1.00 0.61 C ATOM 264 O ASP A 19 -7.302 -0.504 1.350 1.00 0.66 O ATOM 265 CB ASP A 19 -7.054 2.719 0.591 1.00 0.66 C ATOM 266 CG ASP A 19 -8.473 2.383 0.176 1.00 1.09 C ATOM 267 OD1 ASP A 19 -9.357 2.353 1.057 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.700 2.151 -1.030 1.00 1.64 O ATOM 0 H ASP A 19 -4.883 3.071 1.709 1.00 0.61 H new ATOM 0 HA ASP A 19 -7.177 1.739 2.499 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -7.025 3.733 0.991 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.408 2.704 -0.287 1.00 0.66 H new ATOM 273 N LEU A 20 -5.432 0.083 0.242 1.00 0.56 N ATOM 274 CA LEU A 20 -5.257 -1.226 -0.374 1.00 0.54 C ATOM 275 C LEU A 20 -4.870 -2.265 0.671 1.00 0.52 C ATOM 276 O LEU A 20 -5.455 -3.346 0.733 1.00 0.50 O ATOM 277 CB LEU A 20 -4.193 -1.163 -1.471 1.00 0.58 C ATOM 278 CG LEU A 20 -4.249 0.073 -2.370 1.00 0.58 C ATOM 279 CD1 LEU A 20 -3.385 -0.134 -3.603 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.683 0.392 -2.775 1.00 0.62 C ATOM 0 H LEU A 20 -4.717 0.766 -0.008 1.00 0.56 H new ATOM 0 HA LEU A 20 -6.206 -1.521 -0.822 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -3.210 -1.206 -1.003 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -4.287 -2.051 -2.096 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.861 0.921 -1.805 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -3.434 0.753 -4.235 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -2.353 -0.307 -3.299 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -3.748 -0.997 -4.161 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.693 1.275 -3.414 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -6.104 -0.454 -3.319 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -6.279 0.583 -1.883 1.00 0.62 H new ATOM 292 N GLN A 21 -3.875 -1.931 1.488 1.00 0.54 N ATOM 293 CA GLN A 21 -3.404 -2.835 2.533 1.00 0.55 C ATOM 294 C GLN A 21 -4.561 -3.318 3.400 1.00 0.53 C ATOM 295 O GLN A 21 -4.581 -4.466 3.843 1.00 0.53 O ATOM 296 CB GLN A 21 -2.354 -2.139 3.402 1.00 0.60 C ATOM 297 CG GLN A 21 -1.608 -3.086 4.328 1.00 0.87 C ATOM 298 CD GLN A 21 -0.664 -2.359 5.266 1.00 1.25 C ATOM 299 OE1 GLN A 21 0.521 -2.685 5.349 1.00 1.99 O ATOM 300 NE2 GLN A 21 -1.186 -1.370 5.982 1.00 1.74 N ATOM 0 H GLN A 21 -3.379 -1.041 1.447 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.951 -3.702 2.051 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.636 -1.635 2.756 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.841 -1.368 3.999 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -2.328 -3.658 4.914 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -1.042 -3.802 3.731 1.00 0.87 H new ATOM 0 HE21 GLN A 21 -2.173 -1.134 5.882 1.00 1.74 H new ATOM 0 HE22 GLN A 21 -0.600 -0.847 6.632 1.00 1.74 H new ATOM 309 N ALA A 22 -5.525 -2.435 3.636 1.00 0.55 N ATOM 310 CA ALA A 22 -6.688 -2.771 4.448 1.00 0.57 C ATOM 311 C ALA A 22 -7.540 -3.835 3.767 1.00 0.55 C ATOM 312 O ALA A 22 -8.033 -4.759 4.413 1.00 0.65 O ATOM 313 CB ALA A 22 -7.515 -1.526 4.728 1.00 0.65 C ATOM 0 H ALA A 22 -5.524 -1.481 3.276 1.00 0.55 H new ATOM 0 HA ALA A 22 -6.335 -3.177 5.396 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -8.380 -1.793 5.335 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.906 -0.798 5.264 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.852 -1.094 3.786 1.00 0.65 H new ATOM 319 N LYS A 23 -7.708 -3.697 2.457 1.00 0.53 N ATOM 320 CA LYS A 23 -8.500 -4.647 1.683 1.00 0.55 C ATOM 321 C LYS A 23 -7.847 -6.026 1.681 1.00 0.50 C ATOM 322 O LYS A 23 -8.533 -7.049 1.646 1.00 0.57 O ATOM 323 CB LYS A 23 -8.671 -4.148 0.247 1.00 0.61 C ATOM 324 CG LYS A 23 -9.703 -3.040 0.107 1.00 0.70 C ATOM 325 CD LYS A 23 -9.232 -1.954 -0.846 1.00 0.79 C ATOM 326 CE LYS A 23 -9.463 -2.347 -2.297 1.00 0.96 C ATOM 327 NZ LYS A 23 -9.464 -1.162 -3.200 1.00 1.53 N ATOM 0 H LYS A 23 -7.307 -2.937 1.908 1.00 0.53 H new ATOM 0 HA LYS A 23 -9.481 -4.731 2.151 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -7.710 -3.787 -0.120 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.961 -4.985 -0.388 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -10.642 -3.460 -0.254 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.905 -2.604 1.085 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -9.761 -1.025 -0.631 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -8.171 -1.762 -0.684 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.686 -3.043 -2.613 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -10.415 -2.871 -2.384 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -9.624 -1.472 -4.180 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.222 -0.509 -2.915 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -8.547 -0.676 -3.137 1.00 1.53 H new ATOM 341 N ARG A 24 -6.520 -6.048 1.719 1.00 0.46 N ATOM 342 CA ARG A 24 -5.776 -7.303 1.721 1.00 0.50 C ATOM 343 C ARG A 24 -5.913 -8.016 3.063 1.00 0.52 C ATOM 344 O ARG A 24 -6.062 -9.237 3.115 1.00 0.60 O ATOM 345 CB ARG A 24 -4.299 -7.041 1.418 1.00 0.61 C ATOM 346 CG ARG A 24 -3.438 -8.295 1.449 1.00 1.15 C ATOM 347 CD ARG A 24 -2.464 -8.333 0.284 1.00 1.41 C ATOM 348 NE ARG A 24 -2.218 -9.697 -0.178 1.00 1.70 N ATOM 349 CZ ARG A 24 -1.405 -10.553 0.435 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.758 -10.191 1.535 1.00 2.89 N ATOM 351 NH2 ARG A 24 -1.238 -11.774 -0.053 1.00 2.74 N ATOM 0 H ARG A 24 -5.937 -5.212 1.749 1.00 0.46 H new ATOM 0 HA ARG A 24 -6.193 -7.946 0.946 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -4.215 -6.577 0.435 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.910 -6.325 2.142 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -2.885 -8.334 2.388 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -4.078 -9.177 1.418 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -2.859 -7.737 -0.539 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.521 -7.876 0.584 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.698 -10.012 -1.021 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.883 -9.253 1.915 1.00 2.89 H new ATOM 0 HH12 ARG A 24 -0.136 -10.851 2.001 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.733 -12.057 -0.899 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -0.615 -12.430 0.417 1.00 2.74 H new ATOM 365 N THR A 25 -5.854 -7.249 4.147 1.00 0.53 N ATOM 366 CA THR A 25 -5.966 -7.809 5.489 1.00 0.60 C ATOM 367 C THR A 25 -7.354 -8.390 5.732 1.00 0.59 C ATOM 368 O THR A 25 -7.492 -9.565 6.069 1.00 0.67 O ATOM 369 CB THR A 25 -5.662 -6.741 6.539 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.925 -5.673 5.973 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.873 -7.269 7.718 1.00 0.81 C ATOM 0 H THR A 25 -5.729 -6.237 4.122 1.00 0.53 H new ATOM 0 HA THR A 25 -5.237 -8.615 5.574 1.00 0.60 H new ATOM 0 HB THR A 25 -6.635 -6.402 6.895 1.00 0.66 H new ATOM 0 HG1 THR A 25 -5.499 -5.169 5.358 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.691 -6.460 8.426 1.00 0.81 H new ATOM 0 HG22 THR A 25 -5.439 -8.061 8.209 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.920 -7.667 7.369 1.00 0.81 H new ATOM 379 N ARG A 26 -8.384 -7.561 5.566 1.00 0.56 N ATOM 380 CA ARG A 26 -9.758 -8.006 5.776 1.00 0.61 C ATOM 381 C ARG A 26 -10.016 -9.313 5.033 1.00 0.58 C ATOM 382 O ARG A 26 -10.711 -10.200 5.532 1.00 0.65 O ATOM 383 CB ARG A 26 -10.751 -6.929 5.327 1.00 0.64 C ATOM 384 CG ARG A 26 -10.708 -6.632 3.837 1.00 0.59 C ATOM 385 CD ARG A 26 -11.965 -7.120 3.133 1.00 1.02 C ATOM 386 NE ARG A 26 -13.161 -6.430 3.609 1.00 1.36 N ATOM 387 CZ ARG A 26 -14.399 -6.889 3.442 1.00 1.88 C ATOM 388 NH1 ARG A 26 -14.609 -8.039 2.812 1.00 2.38 N ATOM 389 NH2 ARG A 26 -15.431 -6.197 3.907 1.00 2.54 N ATOM 0 H ARG A 26 -8.293 -6.584 5.288 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.901 -8.180 6.842 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.759 -7.244 5.595 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -10.548 -6.010 5.876 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -10.597 -5.559 3.682 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.834 -7.110 3.395 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -11.862 -6.967 2.059 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -12.077 -8.192 3.293 1.00 1.02 H new ATOM 0 HE ARG A 26 -13.040 -5.543 4.099 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -13.819 -8.576 2.453 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -15.560 -8.386 2.687 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -15.275 -5.313 4.392 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -16.380 -6.549 3.779 1.00 2.54 H new ATOM 403 N LEU A 27 -9.428 -9.438 3.847 1.00 0.51 N ATOM 404 CA LEU A 27 -9.576 -10.648 3.057 1.00 0.51 C ATOM 405 C LEU A 27 -8.890 -11.808 3.763 1.00 0.53 C ATOM 406 O LEU A 27 -9.398 -12.928 3.780 1.00 0.59 O ATOM 407 CB LEU A 27 -8.985 -10.458 1.659 1.00 0.47 C ATOM 408 CG LEU A 27 -9.949 -9.883 0.620 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.203 -9.511 -0.652 1.00 1.31 C ATOM 410 CD2 LEU A 27 -11.059 -10.879 0.316 1.00 1.35 C ATOM 0 H LEU A 27 -8.848 -8.718 3.416 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.638 -10.868 2.951 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -8.120 -9.799 1.734 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -8.622 -11.421 1.301 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.399 -8.979 1.030 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -9.905 -9.104 -1.380 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -8.443 -8.764 -0.423 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.725 -10.399 -1.066 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -11.736 -10.454 -0.425 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -10.625 -11.799 -0.074 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -11.612 -11.098 1.230 1.00 1.35 H new ATOM 599 N GLU B 7 -7.393 -16.311 -1.301 1.00 0.60 N ATOM 600 CA GLU B 7 -5.951 -16.101 -1.253 1.00 0.59 C ATOM 601 C GLU B 7 -5.437 -15.514 -2.565 1.00 0.57 C ATOM 602 O GLU B 7 -4.451 -14.778 -2.581 1.00 0.53 O ATOM 603 CB GLU B 7 -5.232 -17.416 -0.953 1.00 0.75 C ATOM 604 CG GLU B 7 -4.060 -17.256 0.002 1.00 0.78 C ATOM 605 CD GLU B 7 -2.744 -17.702 -0.607 1.00 1.29 C ATOM 606 OE1 GLU B 7 -2.536 -17.461 -1.815 1.00 1.93 O ATOM 607 OE2 GLU B 7 -1.922 -18.295 0.124 1.00 1.94 O ATOM 0 HA GLU B 7 -5.742 -15.390 -0.454 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.944 -18.123 -0.528 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.874 -17.848 -1.888 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -3.981 -16.211 0.302 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -4.252 -17.834 0.906 1.00 0.78 H new ATOM 614 N GLN B 8 -6.113 -15.839 -3.660 1.00 0.64 N ATOM 615 CA GLN B 8 -5.723 -15.334 -4.971 1.00 0.69 C ATOM 616 C GLN B 8 -6.166 -13.886 -5.136 1.00 0.63 C ATOM 617 O GLN B 8 -5.448 -13.062 -5.704 1.00 0.67 O ATOM 618 CB GLN B 8 -6.329 -16.199 -6.078 1.00 0.82 C ATOM 619 CG GLN B 8 -5.562 -16.134 -7.389 1.00 1.18 C ATOM 620 CD GLN B 8 -6.423 -15.669 -8.547 1.00 1.54 C ATOM 621 OE1 GLN B 8 -7.475 -15.060 -8.349 1.00 2.16 O ATOM 622 NE2 GLN B 8 -5.979 -15.953 -9.766 1.00 2.22 N ATOM 0 H GLN B 8 -6.931 -16.448 -3.667 1.00 0.64 H new ATOM 0 HA GLN B 8 -4.637 -15.378 -5.048 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -6.366 -17.234 -5.739 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -7.358 -15.883 -6.252 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -4.715 -15.457 -7.277 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -5.155 -17.119 -7.617 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -5.102 -16.460 -9.884 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -6.515 -15.664 -10.584 1.00 2.22 H new ATOM 631 N LYS B 9 -7.356 -13.583 -4.626 1.00 0.57 N ATOM 632 CA LYS B 9 -7.902 -12.234 -4.709 1.00 0.58 C ATOM 633 C LYS B 9 -6.980 -11.235 -4.021 1.00 0.50 C ATOM 634 O LYS B 9 -6.754 -10.134 -4.526 1.00 0.59 O ATOM 635 CB LYS B 9 -9.293 -12.184 -4.074 1.00 0.64 C ATOM 636 CG LYS B 9 -10.159 -11.048 -4.596 1.00 1.01 C ATOM 637 CD LYS B 9 -11.603 -11.488 -4.784 1.00 1.26 C ATOM 638 CE LYS B 9 -12.278 -11.775 -3.452 1.00 1.86 C ATOM 639 NZ LYS B 9 -12.476 -13.235 -3.234 1.00 2.37 N ATOM 0 H LYS B 9 -7.960 -14.254 -4.151 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.982 -11.964 -5.762 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -9.801 -13.131 -4.257 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -9.187 -12.082 -2.994 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -10.121 -10.210 -3.900 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.760 -10.692 -5.546 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -12.155 -10.711 -5.312 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -11.634 -12.381 -5.408 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.673 -11.366 -2.643 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -13.242 -11.268 -3.417 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -13.057 -13.383 -2.384 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -12.957 -13.647 -4.059 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -11.552 -13.695 -3.107 1.00 2.37 H new ATOM 653 N ILE B 10 -6.447 -11.623 -2.869 1.00 0.41 N ATOM 654 CA ILE B 10 -5.549 -10.751 -2.124 1.00 0.38 C ATOM 655 C ILE B 10 -4.233 -10.562 -2.860 1.00 0.36 C ATOM 656 O ILE B 10 -3.722 -9.449 -2.943 1.00 0.37 O ATOM 657 CB ILE B 10 -5.255 -11.276 -0.709 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.859 -12.753 -0.737 1.00 0.41 C ATOM 659 CG2 ILE B 10 -6.455 -11.062 0.198 1.00 0.54 C ATOM 660 CD1 ILE B 10 -4.299 -13.248 0.578 1.00 1.11 C ATOM 0 H ILE B 10 -6.619 -12.529 -2.433 1.00 0.41 H new ATOM 0 HA ILE B 10 -6.065 -9.795 -2.035 1.00 0.38 H new ATOM 0 HB ILE B 10 -4.412 -10.712 -0.310 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.732 -13.351 -1.000 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -4.118 -12.908 -1.521 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -6.229 -11.439 1.195 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.682 -9.998 0.256 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -7.316 -11.595 -0.205 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -4.039 -14.303 0.489 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -3.408 -12.675 0.833 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -5.047 -13.124 1.362 1.00 1.11 H new ATOM 672 N ASP B 11 -3.687 -11.650 -3.402 1.00 0.39 N ATOM 673 CA ASP B 11 -2.429 -11.580 -4.138 1.00 0.47 C ATOM 674 C ASP B 11 -2.471 -10.431 -5.136 1.00 0.48 C ATOM 675 O ASP B 11 -1.469 -9.752 -5.377 1.00 0.52 O ATOM 676 CB ASP B 11 -2.162 -12.898 -4.867 1.00 0.58 C ATOM 677 CG ASP B 11 -0.728 -13.015 -5.347 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.150 -12.353 -4.755 1.00 1.51 O ATOM 679 OD2 ASP B 11 -0.484 -13.767 -6.314 1.00 1.45 O ATOM 0 H ASP B 11 -4.094 -12.584 -3.345 1.00 0.39 H new ATOM 0 HA ASP B 11 -1.620 -11.405 -3.428 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.388 -13.730 -4.201 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -2.835 -12.981 -5.720 1.00 0.58 H new ATOM 684 N ASP B 12 -3.655 -10.202 -5.691 1.00 0.48 N ATOM 685 CA ASP B 12 -3.851 -9.119 -6.642 1.00 0.53 C ATOM 686 C ASP B 12 -3.682 -7.784 -5.935 1.00 0.49 C ATOM 687 O ASP B 12 -2.939 -6.912 -6.386 1.00 0.54 O ATOM 688 CB ASP B 12 -5.240 -9.207 -7.279 1.00 0.60 C ATOM 689 CG ASP B 12 -5.301 -10.231 -8.396 1.00 0.75 C ATOM 690 OD1 ASP B 12 -4.534 -10.091 -9.372 1.00 1.44 O ATOM 691 OD2 ASP B 12 -6.117 -11.171 -8.296 1.00 1.32 O ATOM 0 H ASP B 12 -4.492 -10.752 -5.498 1.00 0.48 H new ATOM 0 HA ASP B 12 -3.106 -9.205 -7.433 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -5.972 -9.465 -6.513 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.519 -8.229 -7.671 1.00 0.60 H new ATOM 696 N ILE B 13 -4.364 -7.645 -4.804 1.00 0.43 N ATOM 697 CA ILE B 13 -4.280 -6.429 -4.012 1.00 0.44 C ATOM 698 C ILE B 13 -2.841 -6.183 -3.574 1.00 0.42 C ATOM 699 O ILE B 13 -2.328 -5.078 -3.703 1.00 0.45 O ATOM 700 CB ILE B 13 -5.185 -6.502 -2.766 1.00 0.43 C ATOM 701 CG1 ILE B 13 -6.615 -6.870 -3.169 1.00 0.46 C ATOM 702 CG2 ILE B 13 -5.163 -5.179 -2.010 1.00 0.55 C ATOM 703 CD1 ILE B 13 -7.574 -6.942 -2.000 1.00 0.50 C ATOM 0 H ILE B 13 -4.980 -8.360 -4.417 1.00 0.43 H new ATOM 0 HA ILE B 13 -4.621 -5.606 -4.640 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.802 -7.279 -2.104 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.982 -6.135 -3.885 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -6.604 -7.833 -3.679 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.808 -5.250 -1.134 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -4.144 -4.958 -1.694 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -5.522 -4.382 -2.661 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -8.568 -7.207 -2.360 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -7.230 -7.698 -1.294 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -7.615 -5.973 -1.503 1.00 0.50 H new ATOM 715 N ASP B 14 -2.193 -7.229 -3.065 1.00 0.40 N ATOM 716 CA ASP B 14 -0.808 -7.135 -2.614 1.00 0.43 C ATOM 717 C ASP B 14 0.064 -6.450 -3.661 1.00 0.46 C ATOM 718 O ASP B 14 1.021 -5.752 -3.326 1.00 0.48 O ATOM 719 CB ASP B 14 -0.254 -8.529 -2.310 1.00 0.44 C ATOM 720 CG ASP B 14 0.634 -8.545 -1.081 1.00 0.51 C ATOM 721 OD1 ASP B 14 0.525 -7.613 -0.257 1.00 1.13 O ATOM 722 OD2 ASP B 14 1.438 -9.490 -0.944 1.00 1.32 O ATOM 0 H ASP B 14 -2.608 -8.154 -2.955 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.791 -6.535 -1.704 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -1.083 -9.222 -2.165 1.00 0.44 H new ATOM 0 HB3 ASP B 14 0.314 -8.886 -3.169 1.00 0.44 H new ATOM 727 N HIS B 15 -0.278 -6.648 -4.929 1.00 0.47 N ATOM 728 CA HIS B 15 0.471 -6.043 -6.020 1.00 0.52 C ATOM 729 C HIS B 15 0.130 -4.564 -6.140 1.00 0.53 C ATOM 730 O HIS B 15 0.951 -3.757 -6.575 1.00 0.56 O ATOM 731 CB HIS B 15 0.163 -6.758 -7.337 1.00 0.56 C ATOM 732 CG HIS B 15 1.142 -6.451 -8.427 1.00 0.76 C ATOM 733 ND1 HIS B 15 2.385 -5.904 -8.191 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.057 -6.621 -9.769 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.022 -5.748 -9.338 1.00 1.12 C ATOM 736 NE2 HIS B 15 2.237 -6.175 -10.310 1.00 1.19 N ATOM 0 H HIS B 15 -1.068 -7.222 -5.225 1.00 0.47 H new ATOM 0 HA HIS B 15 1.535 -6.143 -5.805 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.151 -7.834 -7.163 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.837 -6.478 -7.668 1.00 0.56 H new ATOM 0 HD2 HIS B 15 0.218 -7.031 -10.311 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.015 -5.341 -9.460 1.00 1.12 H new ATOM 0 HE2 HIS B 15 2.470 -6.174 -11.303 1.00 1.19 H new ATOM 745 N GLU B 16 -1.092 -4.216 -5.748 1.00 0.52 N ATOM 746 CA GLU B 16 -1.546 -2.835 -5.811 1.00 0.56 C ATOM 747 C GLU B 16 -1.119 -2.063 -4.568 1.00 0.57 C ATOM 748 O GLU B 16 -0.834 -0.869 -4.636 1.00 0.64 O ATOM 749 CB GLU B 16 -3.068 -2.786 -5.959 1.00 0.58 C ATOM 750 CG GLU B 16 -3.613 -3.800 -6.952 1.00 0.59 C ATOM 751 CD GLU B 16 -5.112 -3.991 -6.829 1.00 1.29 C ATOM 752 OE1 GLU B 16 -5.628 -3.910 -5.694 1.00 2.03 O ATOM 753 OE2 GLU B 16 -5.769 -4.220 -7.866 1.00 1.99 O ATOM 0 H GLU B 16 -1.783 -4.872 -5.384 1.00 0.52 H new ATOM 0 HA GLU B 16 -1.086 -2.366 -6.681 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -3.526 -2.960 -4.985 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -3.362 -1.785 -6.275 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -3.374 -3.475 -7.965 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.115 -4.757 -6.798 1.00 0.59 H new ATOM 760 N ILE B 17 -1.074 -2.756 -3.436 1.00 0.53 N ATOM 761 CA ILE B 17 -0.680 -2.144 -2.175 1.00 0.57 C ATOM 762 C ILE B 17 0.781 -1.712 -2.218 1.00 0.57 C ATOM 763 O ILE B 17 1.167 -0.713 -1.609 1.00 0.61 O ATOM 764 CB ILE B 17 -0.878 -3.114 -0.994 1.00 0.58 C ATOM 765 CG1 ILE B 17 -2.274 -3.738 -1.039 1.00 0.58 C ATOM 766 CG2 ILE B 17 -0.660 -2.395 0.331 1.00 0.66 C ATOM 767 CD1 ILE B 17 -2.344 -5.111 -0.409 1.00 1.06 C ATOM 0 H ILE B 17 -1.307 -3.747 -3.367 1.00 0.53 H new ATOM 0 HA ILE B 17 -1.317 -1.272 -2.029 1.00 0.57 H new ATOM 0 HB ILE B 17 -0.140 -3.912 -1.079 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.975 -3.077 -0.529 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -2.599 -3.807 -2.077 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.804 -3.096 1.153 1.00 0.66 H new ATOM 0 HG22 ILE B 17 0.354 -1.997 0.367 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -1.374 -1.577 0.423 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -3.363 -5.491 -0.477 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -1.669 -5.787 -0.934 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -2.051 -5.046 0.639 1.00 1.06 H new ATOM 779 N ALA B 18 1.590 -2.480 -2.942 1.00 0.53 N ATOM 780 CA ALA B 18 3.012 -2.194 -3.072 1.00 0.55 C ATOM 781 C ALA B 18 3.264 -1.090 -4.094 1.00 0.55 C ATOM 782 O ALA B 18 4.157 -0.261 -3.918 1.00 0.57 O ATOM 783 CB ALA B 18 3.768 -3.457 -3.457 1.00 0.58 C ATOM 0 H ALA B 18 1.281 -3.309 -3.449 1.00 0.53 H new ATOM 0 HA ALA B 18 3.376 -1.843 -2.106 1.00 0.55 H new ATOM 0 HB1 ALA B 18 4.830 -3.231 -3.551 1.00 0.58 H new ATOM 0 HB2 ALA B 18 3.625 -4.215 -2.687 1.00 0.58 H new ATOM 0 HB3 ALA B 18 3.391 -3.831 -4.409 1.00 0.58 H new ATOM 789 N ASP B 19 2.473 -1.082 -5.163 1.00 0.55 N ATOM 790 CA ASP B 19 2.615 -0.076 -6.211 1.00 0.57 C ATOM 791 C ASP B 19 2.571 1.330 -5.620 1.00 0.55 C ATOM 792 O ASP B 19 3.396 2.182 -5.951 1.00 0.57 O ATOM 793 CB ASP B 19 1.509 -0.237 -7.257 1.00 0.61 C ATOM 794 CG ASP B 19 1.924 -1.138 -8.402 1.00 0.93 C ATOM 795 OD1 ASP B 19 2.243 -2.318 -8.144 1.00 1.58 O ATOM 796 OD2 ASP B 19 1.929 -0.665 -9.559 1.00 1.57 O ATOM 0 H ASP B 19 1.728 -1.760 -5.326 1.00 0.55 H new ATOM 0 HA ASP B 19 3.582 -0.221 -6.692 1.00 0.57 H new ATOM 0 HB2 ASP B 19 0.619 -0.647 -6.780 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.238 0.743 -7.649 1.00 0.61 H new ATOM 801 N LEU B 20 1.606 1.561 -4.737 1.00 0.52 N ATOM 802 CA LEU B 20 1.457 2.859 -4.093 1.00 0.52 C ATOM 803 C LEU B 20 2.630 3.138 -3.161 1.00 0.50 C ATOM 804 O LEU B 20 3.233 4.209 -3.209 1.00 0.50 O ATOM 805 CB LEU B 20 0.142 2.919 -3.315 1.00 0.57 C ATOM 806 CG LEU B 20 -1.061 2.284 -4.017 1.00 0.58 C ATOM 807 CD1 LEU B 20 -2.344 2.623 -3.277 1.00 0.63 C ATOM 808 CD2 LEU B 20 -1.146 2.738 -5.467 1.00 0.62 C ATOM 0 H LEU B 20 0.916 0.866 -4.451 1.00 0.52 H new ATOM 0 HA LEU B 20 1.443 3.624 -4.869 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.284 2.424 -2.354 1.00 0.57 H new ATOM 0 HB3 LEU B 20 -0.090 3.963 -3.105 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.929 1.202 -4.009 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -3.191 2.165 -3.788 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -2.287 2.243 -2.257 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -2.476 3.705 -3.255 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -2.009 2.273 -5.944 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -1.252 3.822 -5.503 1.00 0.62 H new ATOM 0 HD23 LEU B 20 -0.238 2.444 -5.994 1.00 0.62 H new ATOM 820 N GLN B 21 2.947 2.164 -2.311 1.00 0.51 N ATOM 821 CA GLN B 21 4.049 2.303 -1.363 1.00 0.52 C ATOM 822 C GLN B 21 5.321 2.764 -2.068 1.00 0.51 C ATOM 823 O GLN B 21 6.102 3.541 -1.519 1.00 0.51 O ATOM 824 CB GLN B 21 4.303 0.975 -0.647 1.00 0.56 C ATOM 825 CG GLN B 21 5.114 1.118 0.631 1.00 0.88 C ATOM 826 CD GLN B 21 4.567 0.275 1.767 1.00 1.31 C ATOM 827 OE1 GLN B 21 4.234 -0.896 1.582 1.00 1.98 O ATOM 828 NE2 GLN B 21 4.472 0.868 2.951 1.00 1.93 N ATOM 0 H GLN B 21 2.457 1.271 -2.260 1.00 0.51 H new ATOM 0 HA GLN B 21 3.769 3.058 -0.628 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.346 0.511 -0.410 1.00 0.56 H new ATOM 0 HB3 GLN B 21 4.825 0.300 -1.325 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.147 0.831 0.435 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.126 2.165 0.934 1.00 0.88 H new ATOM 0 HE21 GLN B 21 4.760 1.841 3.059 1.00 1.93 H new ATOM 0 HE22 GLN B 21 4.111 0.351 3.753 1.00 1.93 H new ATOM 837 N ALA B 22 5.518 2.284 -3.292 1.00 0.52 N ATOM 838 CA ALA B 22 6.690 2.651 -4.075 1.00 0.55 C ATOM 839 C ALA B 22 6.634 4.120 -4.475 1.00 0.54 C ATOM 840 O ALA B 22 7.656 4.806 -4.509 1.00 0.62 O ATOM 841 CB ALA B 22 6.799 1.768 -5.309 1.00 0.60 C ATOM 0 H ALA B 22 4.881 1.641 -3.762 1.00 0.52 H new ATOM 0 HA ALA B 22 7.576 2.499 -3.458 1.00 0.55 H new ATOM 0 HB1 ALA B 22 7.680 2.054 -5.884 1.00 0.60 H new ATOM 0 HB2 ALA B 22 6.888 0.725 -5.004 1.00 0.60 H new ATOM 0 HB3 ALA B 22 5.908 1.891 -5.924 1.00 0.60 H new ATOM 847 N LYS B 23 5.432 4.596 -4.778 1.00 0.54 N ATOM 848 CA LYS B 23 5.237 5.985 -5.174 1.00 0.55 C ATOM 849 C LYS B 23 5.618 6.933 -4.040 1.00 0.49 C ATOM 850 O LYS B 23 6.120 8.030 -4.278 1.00 0.55 O ATOM 851 CB LYS B 23 3.783 6.221 -5.585 1.00 0.59 C ATOM 852 CG LYS B 23 3.526 5.994 -7.066 1.00 0.69 C ATOM 853 CD LYS B 23 2.196 5.294 -7.303 1.00 0.76 C ATOM 854 CE LYS B 23 1.120 6.273 -7.746 1.00 0.96 C ATOM 855 NZ LYS B 23 0.465 5.842 -9.011 1.00 1.43 N ATOM 0 H LYS B 23 4.577 4.040 -4.757 1.00 0.54 H new ATOM 0 HA LYS B 23 5.885 6.188 -6.026 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.138 5.559 -5.007 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.503 7.243 -5.328 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.532 6.951 -7.588 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.333 5.395 -7.488 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.321 4.522 -8.062 1.00 0.76 H new ATOM 0 HD3 LYS B 23 1.879 4.794 -6.388 1.00 0.76 H new ATOM 0 HE2 LYS B 23 0.369 6.366 -6.962 1.00 0.96 H new ATOM 0 HE3 LYS B 23 1.562 7.260 -7.884 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 -0.262 6.536 -9.279 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 1.177 5.777 -9.766 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 0.022 4.912 -8.873 1.00 1.43 H new ATOM 869 N ARG B 24 5.376 6.500 -2.807 1.00 0.45 N ATOM 870 CA ARG B 24 5.694 7.311 -1.637 1.00 0.47 C ATOM 871 C ARG B 24 7.200 7.359 -1.400 1.00 0.52 C ATOM 872 O ARG B 24 7.765 8.424 -1.152 1.00 0.60 O ATOM 873 CB ARG B 24 4.991 6.752 -0.398 1.00 0.55 C ATOM 874 CG ARG B 24 3.816 7.596 0.067 1.00 1.05 C ATOM 875 CD ARG B 24 3.537 7.399 1.548 1.00 1.09 C ATOM 876 NE ARG B 24 3.613 8.654 2.293 1.00 1.29 N ATOM 877 CZ ARG B 24 3.999 8.745 3.565 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.334 7.657 4.249 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.046 9.930 4.157 1.00 2.12 N ATOM 0 H ARG B 24 4.961 5.593 -2.592 1.00 0.45 H new ATOM 0 HA ARG B 24 5.341 8.325 -1.823 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.640 5.743 -0.614 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.714 6.671 0.414 1.00 0.55 H new ATOM 0 HG2 ARG B 24 4.023 8.648 -0.128 1.00 1.05 H new ATOM 0 HG3 ARG B 24 2.929 7.334 -0.509 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.547 6.962 1.675 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.254 6.689 1.960 1.00 1.09 H new ATOM 0 HE ARG B 24 3.354 9.514 1.809 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.297 6.741 3.801 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.628 7.737 5.222 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.787 10.770 3.639 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.341 10.002 5.131 1.00 2.12 H new ATOM 893 N THR B 25 7.842 6.198 -1.476 1.00 0.52 N ATOM 894 CA THR B 25 9.282 6.102 -1.265 1.00 0.60 C ATOM 895 C THR B 25 10.043 6.966 -2.260 1.00 0.61 C ATOM 896 O THR B 25 10.883 7.780 -1.876 1.00 0.67 O ATOM 897 CB THR B 25 9.738 4.651 -1.395 1.00 0.64 C ATOM 898 OG1 THR B 25 8.668 3.761 -1.132 1.00 0.70 O ATOM 899 CG2 THR B 25 10.874 4.294 -0.461 1.00 0.75 C ATOM 0 H THR B 25 7.387 5.309 -1.683 1.00 0.52 H new ATOM 0 HA THR B 25 9.497 6.463 -0.259 1.00 0.60 H new ATOM 0 HB THR B 25 10.089 4.551 -2.422 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.981 2.837 -1.222 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.149 3.249 -0.605 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.734 4.928 -0.675 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.558 4.447 0.571 1.00 0.75 H new ATOM 907 N ARG B 26 9.748 6.783 -3.544 1.00 0.61 N ATOM 908 CA ARG B 26 10.411 7.548 -4.595 1.00 0.68 C ATOM 909 C ARG B 26 10.334 9.040 -4.299 1.00 0.64 C ATOM 910 O ARG B 26 11.324 9.763 -4.420 1.00 0.71 O ATOM 911 CB ARG B 26 9.780 7.244 -5.957 1.00 0.72 C ATOM 912 CG ARG B 26 8.297 7.569 -6.031 1.00 0.67 C ATOM 913 CD ARG B 26 7.741 7.313 -7.422 1.00 1.10 C ATOM 914 NE ARG B 26 8.271 8.255 -8.406 1.00 1.56 N ATOM 915 CZ ARG B 26 7.702 8.496 -9.584 1.00 2.14 C ATOM 916 NH1 ARG B 26 6.585 7.868 -9.930 1.00 2.60 N ATOM 917 NH2 ARG B 26 8.250 9.368 -10.419 1.00 2.89 N ATOM 0 H ARG B 26 9.056 6.114 -3.881 1.00 0.61 H new ATOM 0 HA ARG B 26 11.460 7.254 -4.624 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.306 7.811 -6.725 1.00 0.72 H new ATOM 0 HB3 ARG B 26 9.923 6.188 -6.186 1.00 0.72 H new ATOM 0 HG2 ARG B 26 7.754 6.965 -5.304 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.138 8.613 -5.761 1.00 0.67 H new ATOM 0 HD2 ARG B 26 7.983 6.295 -7.728 1.00 1.10 H new ATOM 0 HD3 ARG B 26 6.654 7.388 -7.397 1.00 1.10 H new ATOM 0 HE ARG B 26 9.128 8.758 -8.176 1.00 1.56 H new ATOM 0 HH11 ARG B 26 6.159 7.197 -9.291 1.00 2.60 H new ATOM 0 HH12 ARG B 26 6.153 8.057 -10.835 1.00 2.60 H new ATOM 0 HH21 ARG B 26 9.108 9.854 -10.158 1.00 2.89 H new ATOM 0 HH22 ARG B 26 7.814 9.553 -11.322 1.00 2.89 H new ATOM 931 N LEU B 27 9.154 9.491 -3.894 1.00 0.57 N ATOM 932 CA LEU B 27 8.954 10.893 -3.565 1.00 0.55 C ATOM 933 C LEU B 27 9.801 11.274 -2.358 1.00 0.56 C ATOM 934 O LEU B 27 10.318 12.387 -2.277 1.00 0.61 O ATOM 935 CB LEU B 27 7.477 11.178 -3.286 1.00 0.51 C ATOM 936 CG LEU B 27 6.687 11.723 -4.480 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.926 10.604 -5.173 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.732 12.820 -4.033 1.00 1.34 C ATOM 0 H LEU B 27 8.324 8.907 -3.786 1.00 0.57 H new ATOM 0 HA LEU B 27 9.264 11.495 -4.419 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.003 10.258 -2.945 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.409 11.894 -2.467 1.00 0.51 H new ATOM 0 HG LEU B 27 7.393 12.151 -5.192 1.00 0.60 H new ATOM 0 HD11 LEU B 27 5.371 11.011 -6.018 1.00 1.38 H new ATOM 0 HD12 LEU B 27 6.630 9.852 -5.529 1.00 1.38 H new ATOM 0 HD13 LEU B 27 5.231 10.146 -4.469 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.180 13.195 -4.895 1.00 1.34 H new ATOM 0 HD22 LEU B 27 5.032 12.417 -3.301 1.00 1.34 H new ATOM 0 HD23 LEU B 27 6.299 13.635 -3.583 1.00 1.34 H new ATOM 950 N VAL B 28 9.953 10.336 -1.424 1.00 0.57 N ATOM 951 CA VAL B 28 10.754 10.584 -0.233 1.00 0.63 C ATOM 952 C VAL B 28 12.210 10.798 -0.613 1.00 0.73 C ATOM 953 O VAL B 28 12.866 11.712 -0.114 1.00 0.79 O ATOM 954 CB VAL B 28 10.663 9.422 0.772 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.397 9.768 2.059 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.209 9.069 1.056 1.00 0.63 C ATOM 0 H VAL B 28 9.535 9.407 -1.470 1.00 0.57 H new ATOM 0 HA VAL B 28 10.355 11.481 0.241 1.00 0.63 H new ATOM 0 HB VAL B 28 11.144 8.549 0.331 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.321 8.934 2.757 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.447 9.962 1.838 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.950 10.656 2.505 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.167 8.245 1.769 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.699 9.937 1.474 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.719 8.772 0.129 1.00 0.63 H new ATOM 966 N GLN B 29 12.705 9.956 -1.516 1.00 0.80 N ATOM 967 CA GLN B 29 14.082 10.065 -1.981 1.00 0.92 C ATOM 968 C GLN B 29 14.352 11.484 -2.460 1.00 0.94 C ATOM 969 O GLN B 29 15.455 12.009 -2.303 1.00 1.02 O ATOM 970 CB GLN B 29 14.346 9.067 -3.111 1.00 1.05 C ATOM 971 CG GLN B 29 14.706 7.673 -2.620 1.00 1.34 C ATOM 972 CD GLN B 29 13.973 6.582 -3.376 1.00 1.63 C ATOM 973 OE1 GLN B 29 14.378 6.191 -4.471 1.00 2.33 O ATOM 974 NE2 GLN B 29 12.889 6.084 -2.793 1.00 1.99 N ATOM 0 H GLN B 29 12.175 9.194 -1.938 1.00 0.80 H new ATOM 0 HA GLN B 29 14.753 9.833 -1.154 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.460 9.003 -3.743 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.156 9.444 -3.735 1.00 1.05 H new ATOM 0 HG2 GLN B 29 15.781 7.522 -2.722 1.00 1.34 H new ATOM 0 HG3 GLN B 29 14.473 7.594 -1.558 1.00 1.34 H new ATOM 0 HE21 GLN B 29 12.590 6.439 -1.885 1.00 1.99 H new ATOM 0 HE22 GLN B 29 12.355 5.347 -3.254 1.00 1.99 H new ATOM 983 N GLN B 30 13.324 12.103 -3.032 1.00 0.93 N ATOM 984 CA GLN B 30 13.430 13.469 -3.522 1.00 1.05 C ATOM 985 C GLN B 30 13.534 14.445 -2.353 1.00 1.03 C ATOM 986 O GLN B 30 14.165 15.496 -2.465 1.00 1.16 O ATOM 987 CB GLN B 30 12.221 13.820 -4.391 1.00 1.14 C ATOM 988 CG GLN B 30 12.304 15.201 -5.018 1.00 1.56 C ATOM 989 CD GLN B 30 12.727 15.156 -6.474 1.00 1.85 C ATOM 990 OE1 GLN B 30 11.956 15.503 -7.368 1.00 2.32 O ATOM 991 NE2 GLN B 30 13.960 14.727 -6.719 1.00 2.39 N ATOM 0 H GLN B 30 12.407 11.677 -3.167 1.00 0.93 H new ATOM 0 HA GLN B 30 14.332 13.548 -4.129 1.00 1.05 H new ATOM 0 HB2 GLN B 30 12.124 13.076 -5.182 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.318 13.759 -3.784 1.00 1.14 H new ATOM 0 HG2 GLN B 30 11.333 15.690 -4.941 1.00 1.56 H new ATOM 0 HG3 GLN B 30 13.013 15.809 -4.456 1.00 1.56 H new ATOM 0 HE21 GLN B 30 14.566 14.449 -5.947 1.00 2.39 H new ATOM 0 HE22 GLN B 30 14.301 14.676 -7.679 1.00 2.39 H new ATOM 1000 N HIS B 31 12.915 14.086 -1.228 1.00 0.92 N ATOM 1001 CA HIS B 31 12.950 14.932 -0.039 1.00 1.01 C ATOM 1002 C HIS B 31 13.029 14.086 1.231 1.00 1.11 C ATOM 1003 O HIS B 31 12.065 13.994 1.991 1.00 1.33 O ATOM 1004 CB HIS B 31 11.724 15.848 0.011 1.00 1.26 C ATOM 1005 CG HIS B 31 10.428 15.117 0.174 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.826 14.421 -0.848 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.615 14.980 1.249 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.699 13.891 -0.413 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.548 14.212 0.858 1.00 3.18 N ATOM 0 H HIS B 31 12.387 13.220 -1.117 1.00 0.92 H new ATOM 0 HA HIS B 31 13.845 15.552 -0.096 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.840 16.550 0.837 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.685 16.437 -0.905 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.194 14.329 -1.795 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.777 15.398 2.232 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.015 13.295 -0.999 1.00 2.71 H new